LAMMPS (20 Nov 2015) units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 0*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-0y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.599 0 -76376.599 -243.65084 100 0 -76423.16 0 -76423.16 220.45023 200 0 -76429.911 0 -76429.911 379.16709 300 0 -76434.292 0 -76434.292 153.00647 400 0 -76441.516 0 -76441.516 -355.60751 500 0 -76449.739 0 -76449.739 -684.40366 600 0 -76457.71 0 -76457.71 -1085.27 700 0 -76463.641 0 -76463.641 -1348.3175 800 0 -76468.357 0 -76468.357 -1714.492 900 0 -76472.073 0 -76472.073 -1858.948 1000 0 -76474.776 0 -76474.776 -1932.9947 1100 0 -76476.754 0 -76476.754 -2051.7996 1200 0 -76478.618 0 -76478.618 -1914.3218 1300 0 -76479.69 0 -76479.69 -1926.4874 1400 0 -76482.762 0 -76482.762 -2016.4638 1500 0 -76485.374 0 -76485.374 -2064.1816 1600 0 -76488.583 0 -76488.583 -2156.654 1700 0 -76491.574 0 -76491.574 -2273.5964 1800 0 -76493.448 0 -76493.448 -2220.8117 1900 0 -76494.219 0 -76494.219 -1966.167 2000 0 -76494.756 0 -76494.756 -1478.4078 2100 0 -76495.19 0 -76495.19 -608.70111 2200 0 -76495.249 0 -76495.249 -394.55306 2300 0 -76495.285 0 -76495.285 -220.03057 2400 0 -76495.347 0 -76495.347 285.80676 2500 0 -76495.353 0 -76495.353 317.74489 2600 0 -76495.368 0 -76495.368 647.01616 2700 0 -76495.371 0 -76495.371 835.65642 2800 0 -76495.372 0 -76495.372 838.61295 2900 0 -76495.372 0 -76495.372 871.12714 3000 0 -76495.372 0 -76495.372 904.28256 3100 0 -76495.372 0 -76495.372 906.85931 3200 0 -76495.372 0 -76495.372 915.76274 3300 0 -76495.372 0 -76495.372 927.29451 3400 0 -76495.372 0 -76495.372 928.28061 3500 0 -76495.372 0 -76495.372 933.5021 3600 0 -76495.372 0 -76495.372 941.14896 3700 0 -76495.372 0 -76495.372 942.44275 3800 0 -76495.372 0 -76495.372 944.05106 3900 0 -76495.372 0 -76495.372 944.41816 4000 0 -76495.372 0 -76495.372 945.59954 4100 0 -76495.372 0 -76495.372 947.07394 4200 0 -76495.372 0 -76495.372 948.61665 4300 0 -76495.372 0 -76495.372 948.68501 4400 0 -76495.372 0 -76495.372 949.12882 4500 0 -76495.372 0 -76495.372 949.41829 4600 0 -76495.372 0 -76495.372 949.50629 4700 0 -76495.372 0 -76495.372 949.547 4800 0 -76495.372 0 -76495.372 949.58404 4900 0 -76495.372 0 -76495.372 949.63049 5000 0 -76495.372 0 -76495.372 949.64213 5100 0 -76495.372 0 -76495.372 949.69074 5200 0 -76495.372 0 -76495.372 949.72888 5300 0 -76495.372 0 -76495.372 949.74241 5332 0 -76495.372 0 -76495.372 949.74581 Loop time of 80.5573 on 32 procs for 5332 steps with 8640 atoms 74.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.5990049 -76495.3721609 -76495.3721609 Force two-norm initial, final = 29.5366 8.70309e-05 Force max component initial, final = 3.71591 1.66116e-05 Final line search alpha, max atom move = 1 1.66116e-05 Iterations, force evaluations = 5332 17375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.939 | 63.351 | 74.06 | 108.7 | 78.64 Neigh | 0.023818 | 0.055488 | 0.065666 | 6.0 | 0.07 Comm | 4.3538 | 13.233 | 27.895 | 178.6 | 16.43 Output | 0.0051997 | 0.0052866 | 0.0056281 | 0.1 | 0.01 Modify | 0.024838 | 0.033454 | 0.049706 | 3.2 | 0.04 Other | | 3.879 | | | 4.81 Nlocal: 270 ave 326 max 161 min Histogram: 4 0 4 0 0 0 2 1 19 2 Nghost: 2603.5 ave 2940 max 1639 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 40499 max 17085 min Histogram: 2 4 0 2 0 0 0 2 6 16 Total # of neighbors = 1090393 Ave neighs/atom = 126.203 Neighbor list builds = 30 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 5332 0 -76495.372 0 -76495.372 949.74581 5334 0 -76495.372 0 -76495.372 949.74568 Loop time of 0.0370061 on 32 procs for 2 steps with 8640 atoms 57.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.3721609 -76495.3721609 -76495.3721609 Force two-norm initial, final = 8.70309e-05 8.11232e-05 Force max component initial, final = 1.66116e-05 2.71158e-05 Final line search alpha, max atom move = 1 2.71158e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013357 | 0.018841 | 0.021999 | 1.9 | 50.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013564 | 0.0039325 | 0.0084143 | 3.3 | 10.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.0036e-05 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01422 | | | 38.43 Nlocal: 270 ave 333 max 161 min Histogram: 4 0 4 0 0 0 4 0 18 2 Nghost: 2586.25 ave 2946 max 1594 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.9 ave 42951 max 17085 min Histogram: 3 3 0 2 0 0 0 5 17 2 Total # of neighbors = 1090590 Ave neighs/atom = 126.226 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5334 0 -76495.372 0 -76495.372 949.74568 152119.73 5400 0 -76495.517 0 -76495.517 -7.492891 152172.43 5500 0 -76495.518 0 -76495.518 -2.0196033 152172.21 5600 0 -76495.518 0 -76495.518 -2.1488523 152172.25 5700 0 -76495.518 0 -76495.518 -0.51111014 152172.18 5800 0 -76495.518 0 -76495.518 -0.24910807 152172.24 5900 0 -76495.518 0 -76495.518 -0.048201082 152172.31 6000 0 -76495.518 0 -76495.518 0.0046533165 152172.31 6100 0 -76495.518 0 -76495.518 1.3246956 152172.25 6200 0 -76495.518 0 -76495.518 0.038839868 152172.33 6300 0 -76495.518 0 -76495.518 -0.0034706832 152172.35 6400 0 -76495.518 0 -76495.518 0.020860063 152172.36 6500 0 -76495.518 0 -76495.518 -0.18603945 152172.38 6600 0 -76495.518 0 -76495.518 -0.010851181 152172.38 6700 0 -76495.518 0 -76495.518 -0.75109451 152172.43 6800 0 -76495.518 0 -76495.518 0.22670425 152172.38 6900 0 -76495.518 0 -76495.518 -0.035822234 152172.42 7000 0 -76495.518 0 -76495.518 0.026629263 152172.42 7100 0 -76495.518 0 -76495.518 -0.063483245 152172.45 7200 0 -76495.518 0 -76495.518 0.0430409 152172.56 7300 0 -76495.518 0 -76495.518 -0.019985267 152172.57 7400 0 -76495.518 0 -76495.518 -0.0099946499 152172.57 7500 0 -76495.518 0 -76495.518 -0.029006817 152172.57 7600 0 -76495.518 0 -76495.518 0.02052242 152172.56 7700 0 -76495.518 0 -76495.518 -0.0020274199 152172.57 7800 0 -76495.518 0 -76495.518 0.15700634 152172.57 7900 0 -76495.518 0 -76495.518 -0.005114737 152172.57 8000 0 -76495.518 0 -76495.518 -0.030132747 152172.57 8100 0 -76495.518 0 -76495.518 -0.041199465 152172.57 8200 0 -76495.518 0 -76495.518 0.024112384 152172.56 8270 0 -76495.518 0 -76495.518 -0.66102728 152172.6 Loop time of 51.4182 on 32 procs for 2936 steps with 8640 atoms 74.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76495.3721609 -76495.517795 -76495.517795 Force two-norm initial, final = 307.978 0.108777 Force max component initial, final = 305.936 0.0644987 Final line search alpha, max atom move = 4.74652e-06 3.06145e-07 Iterations, force evaluations = 2936 9652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.542 | 36.457 | 41.393 | 63.5 | 70.90 Neigh | 1.6798 | 3.8783 | 4.9454 | 50.0 | 7.54 Comm | 2.9965 | 7.7398 | 15.631 | 128.0 | 15.05 Output | 0.0028424 | 0.002928 | 0.0031242 | 0.1 | 0.01 Modify | 0.012987 | 0.018818 | 0.031271 | 2.9 | 0.04 Other | | 3.321 | | | 6.46 Nlocal: 270 ave 332 max 161 min Histogram: 4 0 4 0 0 0 2 2 18 2 Nghost: 2588.25 ave 2945 max 1594 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.7 ave 42866 max 17085 min Histogram: 3 3 0 2 0 0 0 6 16 2 Total # of neighbors = 1090582 Ave neighs/atom = 126.225 Neighbor list builds = 2126 Dangerous builds = 1548 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8270 0 -76495.518 0 -76495.518 -0.66102728 152172.6 8299 0 -76495.518 0 -76495.518 -0.0594124 152172.57 Loop time of 0.513823 on 32 procs for 29 steps with 8640 atoms 73.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76495.517795 -76495.517795 -76495.517795 Force two-norm initial, final = 0.108786 0.068384 Force max component initial, final = 0.0644755 0.0555929 Final line search alpha, max atom move = 1.26856e-05 7.05231e-07 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28053 | 0.36305 | 0.41254 | 6.6 | 70.66 Neigh | 0.014287 | 0.032759 | 0.041506 | 4.6 | 6.38 Comm | 0.029357 | 0.075465 | 0.15543 | 13.2 | 14.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001297 | 0.00019357 | 0.00030947 | 0.3 | 0.04 Other | | 0.04236 | | | 8.24 Nlocal: 270 ave 332 max 161 min Histogram: 4 0 4 0 0 0 2 2 18 2 Nghost: 2588.25 ave 2945 max 1594 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.7 ave 42866 max 17085 min Histogram: 3 3 0 2 0 0 0 6 16 2 Total # of neighbors = 1090582 Ave neighs/atom = 126.225 Neighbor list builds = 18 Dangerous builds = 13 print "GAMMA: $a $b ${ener}" GAMMA: 0 0 -76495.5177950297 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 1*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-1y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.897 0 -76376.897 -255.47121 100 0 -76433.643 0 -76433.643 -145.96118 200 0 -76434.54 0 -76434.54 270.00206 300 0 -76435.193 0 -76435.193 715.00535 400 0 -76435.249 0 -76435.249 950.08071 500 0 -76438.819 0 -76438.819 800.15186 600 0 -76459.861 0 -76459.861 -1635.2508 700 0 -76474.867 0 -76474.867 -1686.8597 800 0 -76487.514 0 -76487.514 -3063.8122 900 0 -76491.241 0 -76491.241 -3186.991 1000 0 -76494.689 0 -76494.689 -1843.7118 1100 0 -76496.115 0 -76496.115 1.9038469 1200 0 -76496.15 0 -76496.15 332.30618 1300 0 -76496.154 0 -76496.154 353.1496 1400 0 -76496.157 0 -76496.157 425.63499 1500 0 -76496.159 0 -76496.159 451.45886 1600 0 -76496.162 0 -76496.162 549.02831 1700 0 -76496.163 0 -76496.163 704.63953 1800 0 -76496.163 0 -76496.163 710.27021 1900 0 -76496.163 0 -76496.163 709.25932 2000 0 -76496.163 0 -76496.163 708.89682 2100 0 -76496.163 0 -76496.163 706.58692 2200 0 -76496.163 0 -76496.163 706.30449 2300 0 -76496.163 0 -76496.163 706.51489 2400 0 -76496.163 0 -76496.163 706.39332 2500 0 -76496.163 0 -76496.163 706.4879 2600 0 -76496.163 0 -76496.163 706.47819 2700 0 -76496.163 0 -76496.163 706.51503 2800 0 -76496.163 0 -76496.163 706.50098 2900 0 -76496.163 0 -76496.163 706.521 3000 0 -76496.163 0 -76496.163 706.5223 3100 0 -76496.163 0 -76496.163 706.52175 3200 0 -76496.163 0 -76496.163 706.50396 3296 0 -76496.163 0 -76496.163 706.51889 Loop time of 40.5475 on 32 procs for 3296 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.8966746 -76496.1634492 -76496.1634492 Force two-norm initial, final = 29.5749 9.67109e-05 Force max component initial, final = 3.71591 1.23557e-05 Final line search alpha, max atom move = 1 1.23557e-05 Iterations, force evaluations = 3296 9240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 32.851 | 36.44 | 78.5 | 81.02 Neigh | 0.0059206 | 0.013016 | 0.01571 | 2.9 | 0.03 Comm | 2.7739 | 6.1045 | 14.234 | 162.8 | 15.06 Output | 0.0031364 | 0.0032228 | 0.0034564 | 0.1 | 0.01 Modify | 0.013599 | 0.023539 | 0.03788 | 4.4 | 0.06 Other | | 1.552 | | | 3.83 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2626.12 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.4 ave 39720 max 17811 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090221 Ave neighs/atom = 126.183 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3296 0 -76496.163 0 -76496.163 706.51889 3297 0 -76496.163 0 -76496.163 706.52229 Loop time of 0.0257077 on 32 procs for 1 steps with 8640 atoms 55.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1634492 -76496.1634492 -76496.1634492 Force two-norm initial, final = 9.67109e-05 8.77876e-05 Force max component initial, final = 1.23557e-05 1.14374e-05 Final line search alpha, max atom move = 1 1.14374e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079811 | 0.011374 | 0.012689 | 1.5 | 44.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081086 | 0.0020626 | 0.0051699 | 3.3 | 8.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.2941e-06 | 1.6212e-05 | 0.1 | 0.03 Other | | 0.01226 | | | 47.70 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39762 max 17955 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3297 0 -76496.163 0 -76496.163 706.52229 152119.73 3300 0 -76496.338 0 -76496.338 30.432007 152161.4 3400 0 -76496.345 0 -76496.345 -0.080714774 152159.43 3500 0 -76496.345 0 -76496.345 -6.0334293 152159.75 3600 0 -76496.345 0 -76496.345 -0.48023183 152159.52 3700 0 -76496.345 0 -76496.345 0.3367379 152159.58 3800 0 -76496.345 0 -76496.345 -0.77400139 152159.58 3900 0 -76496.345 0 -76496.345 -0.13817921 152159.54 4000 0 -76496.345 0 -76496.345 -0.071779367 152159.64 4100 0 -76496.345 0 -76496.345 0.17559235 152159.66 4200 0 -76496.345 0 -76496.345 0.11293847 152159.65 4300 0 -76496.345 0 -76496.345 -0.047972576 152159.67 4400 0 -76496.345 0 -76496.345 1.9652445 152159.57 4500 0 -76496.345 0 -76496.345 0.47107306 152159.67 4600 0 -76496.345 0 -76496.345 0.0082255924 152159.89 4700 0 -76496.345 0 -76496.345 0.11164864 152159.91 4800 0 -76496.345 0 -76496.345 -0.7549209 152159.99 4900 0 -76496.345 0 -76496.345 0.29838281 152159.94 5000 0 -76496.345 0 -76496.345 0.0096206099 152159.95 5100 0 -76496.345 0 -76496.345 -0.7776906 152160.08 5200 0 -76496.345 0 -76496.345 0.01632935 152159.98 5300 0 -76496.345 0 -76496.345 0.21463425 152159.97 5400 0 -76496.345 0 -76496.345 -0.09388839 152159.99 5500 0 -76496.345 0 -76496.345 -0.2826645 152159.99 5600 0 -76496.345 0 -76496.345 0.54248815 152159.95 5700 0 -76496.345 0 -76496.345 0.0096230947 152159.99 5800 0 -76496.345 0 -76496.345 -0.080865454 152159.99 5900 0 -76496.345 0 -76496.345 -0.023459732 152160 6000 0 -76496.345 0 -76496.345 -0.0039846128 152160 6100 0 -76496.345 0 -76496.345 0.14494293 152159.99 6200 0 -76496.345 0 -76496.345 0.2523541 152159.99 6300 0 -76496.345 0 -76496.345 -0.19283288 152160.03 6400 0 -76496.345 0 -76496.345 0.15428769 152160.01 6500 0 -76496.345 0 -76496.345 0.53542858 152159.99 6600 0 -76496.345 0 -76496.345 0.055839595 152160.02 6700 0 -76496.345 0 -76496.345 -0.28528064 152160.03 6800 0 -76496.345 0 -76496.345 0.28426819 152159.99 6900 0 -76496.345 0 -76496.345 0.0028132475 152160.08 7000 0 -76496.345 0 -76496.345 0.031097223 152160.09 7100 0 -76496.345 0 -76496.345 -0.0055978554 152160.08 7200 0 -76496.345 0 -76496.345 -0.015296293 152160.06 7300 0 -76496.345 0 -76496.345 -0.22592051 152160.06 7400 0 -76496.345 0 -76496.345 -0.00097835 152160.05 7500 0 -76496.345 0 -76496.345 0.22676243 152160.04 7600 0 -76496.345 0 -76496.345 -0.13749953 152160.06 7700 0 -76496.345 0 -76496.345 0.035899547 152160.05 7800 0 -76496.345 0 -76496.345 -0.53634634 152160.08 7900 0 -76496.345 0 -76496.345 0.041974727 152160.05 8000 0 -76496.345 0 -76496.345 0.05308564 152160.05 8100 0 -76496.345 0 -76496.345 0.0089232033 152160.05 8200 0 -76496.345 0 -76496.345 0.061863958 152160.05 8300 0 -76496.345 0 -76496.345 0.012093658 152160.05 8400 0 -76496.345 0 -76496.345 0.0033103903 152160.06 8500 0 -76496.345 0 -76496.345 -0.0090155858 152160.06 8600 0 -76496.345 0 -76496.345 0.017729543 152160.05 8700 0 -76496.345 0 -76496.345 -0.0062353433 152160.06 8800 0 -76496.345 0 -76496.345 0.006710386 152160.06 8900 0 -76496.345 0 -76496.345 -0.14466008 152160.06 9000 0 -76496.345 0 -76496.345 0.054992278 152160.05 9100 0 -76496.345 0 -76496.345 -0.07023171 152160.06 9200 0 -76496.345 0 -76496.345 -0.014457653 152160.06 9300 0 -76496.345 0 -76496.345 0.0092361039 152160.06 9400 0 -76496.345 0 -76496.345 -0.012786808 152160.06 9500 0 -76496.345 0 -76496.345 -0.0044286841 152160.06 9600 0 -76496.345 0 -76496.345 -0.012315811 152160.06 9700 0 -76496.345 0 -76496.345 0.065185341 152160.05 9800 0 -76496.345 0 -76496.345 0.0032792171 152160.06 9900 0 -76496.345 0 -76496.345 0.10452434 152160.05 10000 0 -76496.345 0 -76496.345 -0.034961879 152160.06 10100 0 -76496.345 0 -76496.345 0.008973048 152160.06 10200 0 -76496.345 0 -76496.345 0.033532359 152160.06 10300 0 -76496.345 0 -76496.345 -0.010482922 152160.06 10400 0 -76496.345 0 -76496.345 0.0037382959 152160.06 10500 0 -76496.345 0 -76496.345 0.1095046 152160.05 10600 0 -76496.345 0 -76496.345 -0.035113741 152160.06 10700 0 -76496.345 0 -76496.345 0.49428085 152160.03 10800 0 -76496.345 0 -76496.345 -0.034397697 152160.06 10900 0 -76496.345 0 -76496.345 0.16212551 152160.05 11000 0 -76496.345 0 -76496.345 0.094462297 152160.05 11100 0 -76496.345 0 -76496.345 0.0082215075 152160.06 11200 0 -76496.345 0 -76496.345 -0.11302277 152160.06 11300 0 -76496.345 0 -76496.345 0.013105096 152160.06 11400 0 -76496.345 0 -76496.345 0.0012853092 152160.06 11500 0 -76496.345 0 -76496.345 0.19957972 152160.05 11600 0 -76496.345 0 -76496.345 -0.14911993 152160.07 11700 0 -76496.345 0 -76496.345 0.16432542 152160.05 11800 0 -76496.345 0 -76496.345 -0.0086872437 152160.06 11900 0 -76496.345 0 -76496.345 -0.012949809 152160.06 12000 0 -76496.345 0 -76496.345 -0.0013217517 152160.06 12100 0 -76496.345 0 -76496.345 0.003034879 152160.06 12200 0 -76496.345 0 -76496.345 0.011516303 152160.06 12300 0 -76496.345 0 -76496.345 -0.033156121 152160.06 12400 0 -76496.345 0 -76496.345 0.016722656 152160.06 12500 0 -76496.345 0 -76496.345 -0.33256065 152160.08 12600 0 -76496.345 0 -76496.345 0.015279719 152160.06 12700 0 -76496.345 0 -76496.345 -0.038084324 152160.06 12800 0 -76496.345 0 -76496.345 0.0013077478 152160.06 12900 0 -76496.345 0 -76496.345 0.1000949 152160.05 13000 0 -76496.345 0 -76496.345 0.0078013639 152160.06 13100 0 -76496.345 0 -76496.345 -0.011799098 152160.06 13200 0 -76496.345 0 -76496.345 0.033124244 152160.06 13300 0 -76496.345 0 -76496.345 0.01299673 152160.06 13400 0 -76496.345 0 -76496.345 -0.0040552923 152160.06 13456 0 -76496.345 0 -76496.345 -0.038669505 152160.07 Loop time of 146.588 on 32 procs for 10159 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1634492 -76496.3453064 -76496.3453064 Force two-norm initial, final = 327.318 0.00641914 Force max component initial, final = 309.054 0.00414483 Final line search alpha, max atom move = 0.00029549 1.22476e-06 Iterations, force evaluations = 10159 29637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.574 | 106.53 | 116.55 | 107.1 | 72.67 Neigh | 5.8127 | 12.479 | 14.794 | 87.9 | 8.51 Comm | 8.5962 | 20.033 | 46.108 | 289.3 | 13.67 Output | 0.010119 | 0.010334 | 0.011454 | 0.3 | 0.01 Modify | 0.042244 | 0.074019 | 0.11508 | 7.6 | 0.05 Other | | 7.462 | | | 5.09 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39764 max 17955 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 6864 Dangerous builds = 4899 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13456 0 -76496.345 0 -76496.345 -0.038669505 152160.07 13500 0 -76496.345 0 -76496.345 0.015510501 152160.06 13600 0 -76496.345 0 -76496.345 -0.0010843669 152160.06 13700 0 -76496.345 0 -76496.345 -0.19555933 152160.07 13800 0 -76496.345 0 -76496.345 -0.080053977 152160.07 13900 0 -76496.345 0 -76496.345 -0.0022675927 152160.06 14000 0 -76496.345 0 -76496.345 0.025981742 152160.06 14100 0 -76496.345 0 -76496.345 0.046987319 152160.06 14200 0 -76496.345 0 -76496.345 0.012293978 152160.06 14265 0 -76496.345 0 -76496.345 -0.00039802202 152160.06 Loop time of 10.5719 on 32 procs for 809 steps with 8640 atoms 77.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.3453064 -76496.3453065 -76496.3453065 Force two-norm initial, final = 0.00642 0.00340781 Force max component initial, final = 0.00414424 0.00261657 Final line search alpha, max atom move = 0.000976562 2.55524e-06 Iterations, force evaluations = 809 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8682 | 7.5912 | 8.319 | 30.1 | 71.81 Neigh | 0.34538 | 0.7416 | 0.87907 | 21.4 | 7.01 Comm | 0.61976 | 1.4432 | 3.2766 | 77.6 | 13.65 Output | 0.00077391 | 0.00082313 | 0.0010288 | 0.2 | 0.01 Modify | 0.0031149 | 0.0047842 | 0.0071235 | 1.5 | 0.05 Other | | 0.7902 | | | 7.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39764 max 17955 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 408 Dangerous builds = 270 print "GAMMA: $a $b ${ener}" GAMMA: 0 1 -76496.3453064724 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 2*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-2y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.327 0 -76377.327 -199.86677 100 0 -76434.275 0 -76434.275 -145.28467 200 0 -76435.123 0 -76435.123 471.72595 300 0 -76435.873 0 -76435.873 689.12923 400 0 -76443.649 0 -76443.649 399.66692 500 0 -76464.612 0 -76464.612 -1831.5668 600 0 -76484.113 0 -76484.113 -2841.8932 700 0 -76490.119 0 -76490.119 -3241.2841 800 0 -76493.138 0 -76493.138 -2881.3153 900 0 -76495.92 0 -76495.92 -600.24451 1000 0 -76496.125 0 -76496.125 202.69965 1100 0 -76496.135 0 -76496.135 338.20727 1200 0 -76496.14 0 -76496.14 428.17476 1300 0 -76496.142 0 -76496.142 462.60628 1400 0 -76496.143 0 -76496.143 496.16963 1500 0 -76496.145 0 -76496.145 620.67645 1600 0 -76496.146 0 -76496.146 638.95442 1700 0 -76496.146 0 -76496.146 651.70118 1800 0 -76496.146 0 -76496.146 665.35829 1900 0 -76496.146 0 -76496.146 673.51194 2000 0 -76496.146 0 -76496.146 690.63081 2100 0 -76496.146 0 -76496.146 697.00017 2200 0 -76496.146 0 -76496.146 699.58008 2300 0 -76496.146 0 -76496.146 700.75499 2400 0 -76496.146 0 -76496.146 702.27568 2500 0 -76496.146 0 -76496.146 704.02802 2600 0 -76496.146 0 -76496.146 706.46843 2700 0 -76496.146 0 -76496.146 707.49569 2800 0 -76496.146 0 -76496.146 708.31867 2900 0 -76496.146 0 -76496.146 709.01122 3000 0 -76496.146 0 -76496.146 709.20397 3100 0 -76496.146 0 -76496.146 710.17827 3200 0 -76496.146 0 -76496.146 710.08051 3300 0 -76496.146 0 -76496.146 710.02951 3400 0 -76496.146 0 -76496.146 710.01616 3500 0 -76496.146 0 -76496.146 710.00312 3600 0 -76496.146 0 -76496.146 710.01246 3700 0 -76496.146 0 -76496.146 709.99874 3705 0 -76496.146 0 -76496.146 709.99756 Loop time of 56.2846 on 32 procs for 3705 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76377.3272618 -76496.1459747 -76496.1459747 Force two-norm initial, final = 29.8966 9.39777e-05 Force max component initial, final = 3.71591 2.23508e-05 Final line search alpha, max atom move = 1 2.23508e-05 Iterations, force evaluations = 3705 12901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.822 | 45.986 | 51.037 | 93.6 | 81.70 Neigh | 0.005091 | 0.011091 | 0.013255 | 2.6 | 0.02 Comm | 3.6232 | 8.3388 | 19.608 | 198.0 | 14.82 Output | 0.0036414 | 0.00371 | 0.003968 | 0.1 | 0.01 Modify | 0.018841 | 0.032028 | 0.04994 | 4.9 | 0.06 Other | | 1.913 | | | 3.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2629 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34071.2 ave 39943 max 17812 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090280 Ave neighs/atom = 126.19 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3705 0 -76496.146 0 -76496.146 709.99756 3706 0 -76496.146 0 -76496.146 709.99745 Loop time of 0.0282053 on 32 procs for 1 steps with 8640 atoms 54.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1459747 -76496.1459747 -76496.1459747 Force two-norm initial, final = 9.39777e-05 8.96546e-05 Force max component initial, final = 2.23508e-05 2.59486e-05 Final line search alpha, max atom move = 1 2.59486e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080259 | 0.011318 | 0.012665 | 1.5 | 40.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083113 | 0.0020622 | 0.0050681 | 3.3 | 7.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.7055e-06 | 1.2159e-05 | 0.1 | 0.02 Other | | 0.01482 | | | 52.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39914 max 17960 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3706 0 -76496.146 0 -76496.146 709.99745 152119.73 3800 0 -76496.33 0 -76496.33 13.961936 152158.95 3900 0 -76496.33 0 -76496.33 13.498567 152158.96 4000 0 -76496.33 0 -76496.33 -0.37203544 152159.68 4100 0 -76496.33 0 -76496.33 -0.2929857 152159.7 4200 0 -76496.33 0 -76496.33 -0.47363117 152159.72 4300 0 -76496.33 0 -76496.33 0.19078457 152159.72 4400 0 -76496.33 0 -76496.33 -0.11364835 152159.73 4500 0 -76496.33 0 -76496.33 -0.024396353 152159.75 4600 0 -76496.33 0 -76496.33 0.60271163 152159.76 4700 0 -76496.33 0 -76496.33 -0.14758044 152160.01 4800 0 -76496.33 0 -76496.33 -0.37645487 152160 4900 0 -76496.33 0 -76496.33 0.058346359 152159.99 5000 0 -76496.33 0 -76496.33 -1.4337122 152160.07 5100 0 -76496.33 0 -76496.33 0.6934517 152160.02 5200 0 -76496.33 0 -76496.33 -0.033976882 152160.06 5300 0 -76496.33 0 -76496.33 -0.31886534 152160.08 5400 0 -76496.33 0 -76496.33 0.054298868 152160.06 5500 0 -76496.33 0 -76496.33 -0.76598742 152160.13 5600 0 -76496.33 0 -76496.33 0.98649798 152160.31 5700 0 -76496.33 0 -76496.33 0.02583356 152160.34 5800 0 -76496.33 0 -76496.33 -0.10450236 152160.32 5900 0 -76496.33 0 -76496.33 0.017524502 152160.32 6000 0 -76496.33 0 -76496.33 0.060039336 152160.32 6100 0 -76496.33 0 -76496.33 -0.10057008 152160.3 6200 0 -76496.33 0 -76496.33 -0.007677336 152160.29 6300 0 -76496.33 0 -76496.33 -0.082235122 152160.2 6400 0 -76496.33 0 -76496.33 1.0284432 152160.2 6500 0 -76496.33 0 -76496.33 -0.036659351 152160.25 6600 0 -76496.33 0 -76496.33 -0.32626463 152160.24 6679 0 -76496.33 0 -76496.33 -0.24369948 152160.24 Loop time of 50.1928 on 32 procs for 2973 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1459747 -76496.3304455 -76496.3304455 Force two-norm initial, final = 329.558 0.107961 Force max component initial, final = 311.069 0.0803089 Final line search alpha, max atom move = 9.42001e-06 7.5651e-07 Iterations, force evaluations = 2973 9816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.563 | 35.616 | 39.147 | 57.9 | 70.96 Neigh | 2.4673 | 5.3351 | 6.2528 | 57.6 | 10.63 Comm | 2.9597 | 6.8006 | 15.581 | 169.0 | 13.55 Output | 0.0028374 | 0.0029042 | 0.0031247 | 0.1 | 0.01 Modify | 0.013404 | 0.019985 | 0.027894 | 2.4 | 0.04 Other | | 2.418 | | | 4.82 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39906 max 17960 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 2922 Dangerous builds = 2286 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6679 0 -76496.33 0 -76496.33 -0.24369948 152160.24 6700 0 -76496.33 0 -76496.33 -0.011060306 152160.24 6800 0 -76496.33 0 -76496.33 -0.46077044 152160.25 6900 0 -76496.33 0 -76496.33 -0.012528939 152160.26 7000 0 -76496.33 0 -76496.33 0.19595484 152160.25 7100 0 -76496.33 0 -76496.33 0.095122183 152160.26 7200 0 -76496.33 0 -76496.33 -0.0875982 152160.26 7300 0 -76496.33 0 -76496.33 -0.017379086 152160.26 7400 0 -76496.33 0 -76496.33 -0.16585557 152160.26 7500 0 -76496.33 0 -76496.33 0.0033808933 152160.25 7600 0 -76496.33 0 -76496.33 1.4961899 152160.17 7700 0 -76496.33 0 -76496.33 -0.23133871 152160.26 7800 0 -76496.33 0 -76496.33 0.011304445 152160.29 7900 0 -76496.33 0 -76496.33 -0.0098400366 152160.29 8000 0 -76496.33 0 -76496.33 0.058619629 152160.28 8100 0 -76496.33 0 -76496.33 0.00097255745 152160.27 8200 0 -76496.33 0 -76496.33 -0.00061457392 152160.28 8300 0 -76496.33 0 -76496.33 0.042160972 152160.27 8400 0 -76496.33 0 -76496.33 -0.083669692 152160.28 8500 0 -76496.33 0 -76496.33 -0.035791895 152160.28 8600 0 -76496.33 0 -76496.33 0.087347118 152160.27 8700 0 -76496.33 0 -76496.33 0.0010954112 152160.28 8800 0 -76496.33 0 -76496.33 0.0018522525 152160.28 8900 0 -76496.33 0 -76496.33 0.054333354 152160.28 9000 0 -76496.33 0 -76496.33 0.093575515 152160.27 9100 0 -76496.33 0 -76496.33 -0.25731216 152160.29 9200 0 -76496.33 0 -76496.33 -0.0077426602 152160.28 9300 0 -76496.33 0 -76496.33 -0.21479737 152160.29 9400 0 -76496.33 0 -76496.33 -0.052713357 152160.28 9500 0 -76496.33 0 -76496.33 -0.0065426739 152160.28 9600 0 -76496.33 0 -76496.33 -0.08011039 152160.28 9700 0 -76496.33 0 -76496.33 0.031874829 152160.28 9800 0 -76496.33 0 -76496.33 0.0029309959 152160.28 9900 0 -76496.33 0 -76496.33 -0.037128281 152160.28 10000 0 -76496.33 0 -76496.33 0.0023905631 152160.28 10100 0 -76496.33 0 -76496.33 -0.014167839 152160.28 10200 0 -76496.33 0 -76496.33 0.034797772 152160.28 10300 0 -76496.33 0 -76496.33 -0.11733889 152160.28 10400 0 -76496.33 0 -76496.33 -0.12372992 152160.28 10500 0 -76496.33 0 -76496.33 0.037030572 152160.28 10600 0 -76496.33 0 -76496.33 -0.0053591531 152160.28 10700 0 -76496.33 0 -76496.33 -0.11775698 152160.28 10800 0 -76496.33 0 -76496.33 0.23236269 152160.26 10900 0 -76496.33 0 -76496.33 0.019002233 152160.28 11000 0 -76496.33 0 -76496.33 0.039870555 152160.28 11100 0 -76496.33 0 -76496.33 0.0063749628 152160.28 11200 0 -76496.33 0 -76496.33 0.00057302165 152160.28 11300 0 -76496.33 0 -76496.33 -0.0064179473 152160.28 11400 0 -76496.33 0 -76496.33 0.0079966536 152160.28 11500 0 -76496.33 0 -76496.33 -0.051470849 152160.28 11600 0 -76496.33 0 -76496.33 0.051888966 152160.27 11700 0 -76496.33 0 -76496.33 0.0049711695 152160.28 11800 0 -76496.33 0 -76496.33 0.0024211807 152160.28 11900 0 -76496.33 0 -76496.33 0.025390024 152160.28 12000 0 -76496.33 0 -76496.33 -0.015883496 152160.28 12100 0 -76496.33 0 -76496.33 0.096104251 152160.27 12200 0 -76496.33 0 -76496.33 -0.0027728148 152160.28 12300 0 -76496.33 0 -76496.33 0.037371471 152160.28 12400 0 -76496.33 0 -76496.33 -0.40530551 152160.3 12500 0 -76496.33 0 -76496.33 -0.0022540642 152160.28 12600 0 -76496.33 0 -76496.33 0.0031744283 152160.28 12700 0 -76496.33 0 -76496.33 0.0068566783 152160.28 12800 0 -76496.33 0 -76496.33 -0.0034168411 152160.28 12900 0 -76496.33 0 -76496.33 -0.16402001 152160.29 13000 0 -76496.33 0 -76496.33 2.4133732 152160.14 13100 0 -76496.33 0 -76496.33 0.18462283 152160.26 13200 0 -76496.33 0 -76496.33 -0.0012995198 152160.27 13300 0 -76496.33 0 -76496.33 0.11501923 152160.26 13400 0 -76496.33 0 -76496.33 -0.00053907425 152160.27 13500 0 -76496.33 0 -76496.33 0.012581803 152160.27 13600 0 -76496.33 0 -76496.33 0.053000969 152160.27 13700 0 -76496.33 0 -76496.33 -0.05676656 152160.27 13800 0 -76496.33 0 -76496.33 -0.029908912 152160.27 13900 0 -76496.33 0 -76496.33 0.0058120559 152160.27 14000 0 -76496.33 0 -76496.33 0.058338491 152160.27 14100 0 -76496.33 0 -76496.33 4.6711976e-05 152160.27 14200 0 -76496.33 0 -76496.33 -0.0043407791 152160.27 14300 0 -76496.33 0 -76496.33 -0.013896288 152160.27 14400 0 -76496.33 0 -76496.33 -0.14642057 152160.28 14500 0 -76496.33 0 -76496.33 0.011300585 152160.27 14600 0 -76496.33 0 -76496.33 -0.0021174715 152160.27 14700 0 -76496.33 0 -76496.33 -0.0014396446 152160.27 14800 0 -76496.33 0 -76496.33 0.0051155263 152160.27 14900 0 -76496.33 0 -76496.33 -0.0010060743 152160.27 15000 0 -76496.33 0 -76496.33 0.13552852 152160.27 15100 0 -76496.33 0 -76496.33 -0.00062848957 152160.27 15200 0 -76496.33 0 -76496.33 -0.15372238 152160.28 15300 0 -76496.33 0 -76496.33 0.0066555628 152160.27 15400 0 -76496.33 0 -76496.33 -0.20265585 152160.28 15500 0 -76496.33 0 -76496.33 -0.0093237054 152160.27 15600 0 -76496.33 0 -76496.33 0.0048370336 152160.27 15700 0 -76496.33 0 -76496.33 -1.174666e-06 152160.27 15800 0 -76496.33 0 -76496.33 0.043851647 152160.27 15900 0 -76496.33 0 -76496.33 0.013716252 152160.27 16000 0 -76496.33 0 -76496.33 0.00045694583 152160.27 16100 0 -76496.33 0 -76496.33 0.0059674588 152160.27 16200 0 -76496.33 0 -76496.33 -0.037572407 152160.27 16300 0 -76496.33 0 -76496.33 -0.085244169 152160.28 16400 0 -76496.33 0 -76496.33 -0.19665814 152160.28 16500 0 -76496.33 0 -76496.33 -0.0077770568 152160.27 16600 0 -76496.33 0 -76496.33 -0.00041071181 152160.27 16700 0 -76496.33 0 -76496.33 -0.014677608 152160.27 16800 0 -76496.33 0 -76496.33 0.020495155 152160.27 16900 0 -76496.33 0 -76496.33 0.010059198 152160.27 17000 0 -76496.33 0 -76496.33 -0.11336869 152160.28 17100 0 -76496.33 0 -76496.33 -0.014321558 152160.27 17200 0 -76496.33 0 -76496.33 -0.0092862419 152160.27 17262 0 -76496.33 0 -76496.33 0.00025789385 152160.27 Loop time of 139.874 on 32 procs for 10583 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3304455 -76496.3304899 -76496.3304899 Force two-norm initial, final = 0.10797 9.2613e-05 Force max component initial, final = 0.0802975 4.47215e-05 Final line search alpha, max atom move = 1 4.47215e-05 Iterations, force evaluations = 10583 28564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.63 | 102.78 | 113.44 | 111.2 | 73.48 Neigh | 4.8262 | 10.437 | 12.231 | 80.5 | 7.46 Comm | 8.4188 | 19.274 | 44.655 | 293.1 | 13.78 Output | 0.010561 | 0.010726 | 0.011493 | 0.2 | 0.01 Modify | 0.038803 | 0.055111 | 0.074223 | 3.8 | 0.04 Other | | 7.313 | | | 5.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39891 max 17960 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 5716 Dangerous builds = 3847 print "GAMMA: $a $b ${ener}" GAMMA: 0 2 -76496.3304899048 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 3*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-3y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.329 0 -76377.329 -212.61516 100 0 -76434.849 0 -76434.849 -150.02306 200 0 -76435.46 0 -76435.46 492.12691 300 0 -76437.049 0 -76437.049 588.85516 400 0 -76450.618 0 -76450.618 -352.67228 500 0 -76470.964 0 -76470.964 -1745.1344 600 0 -76486.824 0 -76486.824 -3173.6699 700 0 -76491.113 0 -76491.113 -3318.3462 800 0 -76494.22 0 -76494.22 -2173.659 900 0 -76496.041 0 -76496.041 54.373884 1000 0 -76496.09 0 -76496.09 627.82727 1100 0 -76496.091 0 -76496.091 660.72803 1200 0 -76496.091 0 -76496.091 664.34917 1300 0 -76496.091 0 -76496.091 664.34959 1400 0 -76496.091 0 -76496.091 664.34959 1500 0 -76496.091 0 -76496.091 664.34959 1600 0 -76496.091 0 -76496.091 664.34959 1700 0 -76496.091 0 -76496.091 664.34959 1800 0 -76496.091 0 -76496.091 664.34959 1900 0 -76496.091 0 -76496.091 664.34959 2000 0 -76496.091 0 -76496.091 664.34959 2100 0 -76496.091 0 -76496.091 664.34959 2200 0 -76496.091 0 -76496.091 664.34959 2300 0 -76496.091 0 -76496.091 664.34959 2400 0 -76496.091 0 -76496.091 664.34959 2500 0 -76496.091 0 -76496.091 664.34959 2600 0 -76496.091 0 -76496.091 664.34959 2700 0 -76496.091 0 -76496.091 664.34959 2800 0 -76496.091 0 -76496.091 664.34959 2900 0 -76496.091 0 -76496.091 664.34959 3000 0 -76496.091 0 -76496.091 664.34959 3100 0 -76496.091 0 -76496.091 664.34959 3200 0 -76496.091 0 -76496.091 664.34959 3300 0 -76496.091 0 -76496.091 664.34959 3400 0 -76496.091 0 -76496.091 664.34959 3500 0 -76496.091 0 -76496.091 664.34959 3600 0 -76496.091 0 -76496.091 664.34959 3700 0 -76496.091 0 -76496.091 664.34959 3800 0 -76496.091 0 -76496.091 664.34959 3900 0 -76496.091 0 -76496.091 664.34959 4000 0 -76496.091 0 -76496.091 664.34959 4100 0 -76496.091 0 -76496.091 664.34959 4200 0 -76496.091 0 -76496.091 664.34959 4300 0 -76496.091 0 -76496.091 664.34959 4400 0 -76496.091 0 -76496.091 664.34959 4500 0 -76496.091 0 -76496.091 664.34959 4600 0 -76496.091 0 -76496.091 664.34959 4700 0 -76496.091 0 -76496.091 664.34959 4800 0 -76496.091 0 -76496.091 664.34959 4900 0 -76496.091 0 -76496.091 664.34959 5000 0 -76496.091 0 -76496.091 664.34959 5100 0 -76496.091 0 -76496.091 664.34959 5200 0 -76496.091 0 -76496.091 664.34959 5300 0 -76496.091 0 -76496.091 664.34959 5400 0 -76496.091 0 -76496.091 664.34959 5500 0 -76496.091 0 -76496.091 664.34959 5600 0 -76496.091 0 -76496.091 664.34959 5700 0 -76496.091 0 -76496.091 664.34959 5800 0 -76496.091 0 -76496.091 664.34959 5900 0 -76496.091 0 -76496.091 664.34959 6000 0 -76496.091 0 -76496.091 664.34959 6100 0 -76496.091 0 -76496.091 664.34959 6200 0 -76496.091 0 -76496.091 664.34959 6300 0 -76496.091 0 -76496.091 664.34959 6400 0 -76496.091 0 -76496.091 664.34959 6500 0 -76496.091 0 -76496.091 664.34959 6600 0 -76496.091 0 -76496.091 664.34959 6700 0 -76496.091 0 -76496.091 664.34959 6800 0 -76496.091 0 -76496.091 664.34959 6900 0 -76496.091 0 -76496.091 664.34959 7000 0 -76496.091 0 -76496.091 664.34959 7100 0 -76496.091 0 -76496.091 664.34959 7200 0 -76496.091 0 -76496.091 664.34959 7300 0 -76496.091 0 -76496.091 664.34959 7400 0 -76496.091 0 -76496.091 664.34959 7500 0 -76496.091 0 -76496.091 664.34959 7600 0 -76496.091 0 -76496.091 664.34959 7700 0 -76496.091 0 -76496.091 664.34959 7800 0 -76496.091 0 -76496.091 664.34959 7900 0 -76496.091 0 -76496.091 664.34959 8000 0 -76496.091 0 -76496.091 664.34959 8100 0 -76496.091 0 -76496.091 664.34959 8200 0 -76496.091 0 -76496.091 664.34959 8300 0 -76496.091 0 -76496.091 664.34959 8400 0 -76496.091 0 -76496.091 664.34959 8500 0 -76496.091 0 -76496.091 664.34959 8600 0 -76496.091 0 -76496.091 664.34959 8700 0 -76496.091 0 -76496.091 664.34959 8800 0 -76496.091 0 -76496.091 664.34959 8900 0 -76496.091 0 -76496.091 664.34959 9000 0 -76496.091 0 -76496.091 664.34959 9100 0 -76496.091 0 -76496.091 664.34959 9200 0 -76496.091 0 -76496.091 664.34959 9300 0 -76496.091 0 -76496.091 664.34959 9400 0 -76496.091 0 -76496.091 664.34959 9500 0 -76496.091 0 -76496.091 664.34959 9600 0 -76496.091 0 -76496.091 664.34959 9700 0 -76496.091 0 -76496.091 664.34959 9800 0 -76496.091 0 -76496.091 664.34959 9900 0 -76496.091 0 -76496.091 664.34959 10000 0 -76496.091 0 -76496.091 664.34959 10034 0 -76496.091 0 -76496.091 664.34959 Loop time of 432.747 on 32 procs for 10034 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76377.3292105 -76496.0910702 -76496.0910702 Force two-norm initial, final = 30.7441 0.029967 Force max component initial, final = 3.71591 0.0109703 Final line search alpha, max atom move = 0.0142431 0.00015625 Iterations, force evaluations = 10034 100007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.1 | 356.39 | 398.04 | 262.8 | 82.36 Neigh | 0.0050888 | 0.011194 | 0.013437 | 2.7 | 0.00 Comm | 24.775 | 64.174 | 153.96 | 567.2 | 14.83 Output | 0.0098081 | 0.010009 | 0.010724 | 0.2 | 0.00 Modify | 0.13446 | 0.21361 | 0.29708 | 9.8 | 0.05 Other | | 11.94 | | | 2.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2628.12 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.5 ave 39951 max 17812 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090159 Ave neighs/atom = 126.176 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 10034 0 -76496.091 0 -76496.091 664.34959 10100 0 -76496.091 0 -76496.091 664.34959 10200 0 -76496.091 0 -76496.091 664.34959 10300 0 -76496.091 0 -76496.091 664.34959 10400 0 -76496.091 0 -76496.091 664.34959 10500 0 -76496.091 0 -76496.091 664.34959 10600 0 -76496.091 0 -76496.091 664.34959 10700 0 -76496.091 0 -76496.091 664.34959 10800 0 -76496.091 0 -76496.091 664.34959 10900 0 -76496.091 0 -76496.091 664.34959 11000 0 -76496.091 0 -76496.091 664.34959 11100 0 -76496.091 0 -76496.091 664.34959 11200 0 -76496.091 0 -76496.091 664.3496 11300 0 -76496.091 0 -76496.091 664.3496 11400 0 -76496.091 0 -76496.091 664.3496 11500 0 -76496.091 0 -76496.091 664.3496 11600 0 -76496.091 0 -76496.091 664.3496 11700 0 -76496.091 0 -76496.091 664.3496 11800 0 -76496.091 0 -76496.091 664.3496 11900 0 -76496.091 0 -76496.091 664.3496 12000 0 -76496.091 0 -76496.091 664.3496 12100 0 -76496.091 0 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664.3496 14600 0 -76496.091 0 -76496.091 664.3496 14700 0 -76496.091 0 -76496.091 664.3496 14800 0 -76496.091 0 -76496.091 664.3496 14900 0 -76496.091 0 -76496.091 664.3496 15000 0 -76496.091 0 -76496.091 664.3496 15100 0 -76496.091 0 -76496.091 664.3496 15200 0 -76496.091 0 -76496.091 664.3496 15300 0 -76496.091 0 -76496.091 664.3496 15400 0 -76496.091 0 -76496.091 664.3496 15500 0 -76496.091 0 -76496.091 664.3496 15600 0 -76496.091 0 -76496.091 664.3496 15700 0 -76496.091 0 -76496.091 664.3496 15800 0 -76496.091 0 -76496.091 664.3496 15900 0 -76496.091 0 -76496.091 664.3496 16000 0 -76496.091 0 -76496.091 664.3496 16100 0 -76496.091 0 -76496.091 664.3496 16200 0 -76496.091 0 -76496.091 664.3496 16300 0 -76496.091 0 -76496.091 664.3496 16400 0 -76496.091 0 -76496.091 664.3496 16500 0 -76496.091 0 -76496.091 664.3496 16600 0 -76496.091 0 -76496.091 664.3496 16700 0 -76496.091 0 -76496.091 664.3496 16800 0 -76496.091 0 -76496.091 664.3496 16900 0 -76496.091 0 -76496.091 664.3496 17000 0 -76496.091 0 -76496.091 664.3496 17100 0 -76496.091 0 -76496.091 664.3496 17200 0 -76496.091 0 -76496.091 664.3496 17300 0 -76496.091 0 -76496.091 664.3496 17400 0 -76496.091 0 -76496.091 664.3496 17500 0 -76496.091 0 -76496.091 664.3496 17600 0 -76496.091 0 -76496.091 664.3496 17700 0 -76496.091 0 -76496.091 664.3496 17800 0 -76496.091 0 -76496.091 664.3496 17900 0 -76496.091 0 -76496.091 664.3496 18000 0 -76496.091 0 -76496.091 664.3496 18100 0 -76496.091 0 -76496.091 664.3496 18200 0 -76496.091 0 -76496.091 664.3496 18300 0 -76496.091 0 -76496.091 664.3496 18400 0 -76496.091 0 -76496.091 664.3496 18500 0 -76496.091 0 -76496.091 664.3496 18600 0 -76496.091 0 -76496.091 664.3496 18700 0 -76496.091 0 -76496.091 664.3496 18800 0 -76496.091 0 -76496.091 664.3496 18900 0 -76496.091 0 -76496.091 664.3496 19000 0 -76496.091 0 -76496.091 664.3496 19100 0 -76496.091 0 -76496.091 664.3496 19125 0 -76496.091 0 -76496.091 664.3496 Loop time of 429.283 on 32 procs for 9091 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76496.0910702 -76496.0910702 -76496.0910702 Force two-norm initial, final = 0.029967 0.0299667 Force max component initial, final = 0.0109703 0.0109701 Final line search alpha, max atom move = 0.0142432 0.00015625 Iterations, force evaluations = 9091 100001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.86 | 352.83 | 395.59 | 257.2 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 25.363 | 64.103 | 151.89 | 557.6 | 14.93 Output | 0.0090299 | 0.0092012 | 0.0098186 | 0.1 | 0.00 Modify | 0.13175 | 0.18222 | 0.22225 | 5.8 | 0.04 Other | | 12.16 | | | 2.83 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39903 max 17960 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19125 0 -76496.091 0 -76496.091 664.3496 152119.73 19200 0 -76496.277 0 -76496.277 -0.54423005 152157.02 19300 0 -76496.277 0 -76496.277 0.74381372 152157.15 19400 0 -76496.278 0 -76496.278 -6.2114282 152157.47 19500 0 -76496.278 0 -76496.278 0.10029114 152157.07 19600 0 -76496.278 0 -76496.278 0.58040904 152156.99 19700 0 -76496.278 0 -76496.278 -0.089814008 152157.05 19800 0 -76496.278 0 -76496.278 -0.067629574 152157.05 19900 0 -76496.278 0 -76496.278 -15.136195 152157.89 20000 0 -76496.278 0 -76496.278 -0.77187397 152157.14 20100 0 -76496.278 0 -76496.278 0.07464435 152157.1 20200 0 -76496.278 0 -76496.278 -0.66320785 152157.14 20300 0 -76496.278 0 -76496.278 -0.62686722 152157.29 20400 0 -76496.278 0 -76496.278 -0.27303327 152157.26 20500 0 -76496.278 0 -76496.278 -0.007035348 152157.24 20600 0 -76496.278 0 -76496.278 -0.0097039272 152157.22 20700 0 -76496.278 0 -76496.278 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0.0072625675 152157.23 39000 0 -76496.278 0 -76496.278 0.015168979 152157.23 39100 0 -76496.278 0 -76496.278 0.0309894 152157.23 39200 0 -76496.278 0 -76496.278 0.01582212 152157.23 39300 0 -76496.278 0 -76496.278 -0.09256732 152157.24 39400 0 -76496.278 0 -76496.278 -0.001623395 152157.23 39500 0 -76496.278 0 -76496.278 0.0044264804 152157.23 39600 0 -76496.278 0 -76496.278 -0.00081085563 152157.23 39700 0 -76496.278 0 -76496.278 0.063881739 152157.23 39800 0 -76496.278 0 -76496.278 0.019819478 152157.23 39900 0 -76496.278 0 -76496.278 -0.054659023 152157.23 40000 0 -76496.278 0 -76496.278 0.0020704651 152157.23 40100 0 -76496.278 0 -76496.278 0.0020076307 152157.23 40200 0 -76496.278 0 -76496.278 0.0048308245 152157.23 40300 0 -76496.278 0 -76496.278 0.00039622848 152157.23 40400 0 -76496.278 0 -76496.278 0.0013680397 152157.23 40500 0 -76496.278 0 -76496.278 -0.036954181 152157.23 40600 0 -76496.278 0 -76496.278 0.0012398338 152157.23 40700 0 -76496.278 0 -76496.278 -0.0065560609 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0 -76496.278 0.00026951701 152157.23 46300 0 -76496.278 0 -76496.278 0.022962327 152157.23 46400 0 -76496.278 0 -76496.278 -0.011462762 152157.23 46500 0 -76496.278 0 -76496.278 0.0030624503 152157.23 46600 0 -76496.278 0 -76496.278 -0.0097126139 152157.23 46700 0 -76496.278 0 -76496.278 0.0031483646 152157.23 46800 0 -76496.278 0 -76496.278 -0.0040191297 152157.23 46900 0 -76496.278 0 -76496.278 0.057441121 152157.23 47000 0 -76496.278 0 -76496.278 0.011999547 152157.23 47100 0 -76496.278 0 -76496.278 0.00058385649 152157.23 47200 0 -76496.278 0 -76496.278 -0.0018674118 152157.23 47300 0 -76496.278 0 -76496.278 -0.11442527 152157.24 47400 0 -76496.278 0 -76496.278 0.018997095 152157.23 47500 0 -76496.278 0 -76496.278 -0.011013588 152157.23 47600 0 -76496.278 0 -76496.278 -0.00022152975 152157.23 47700 0 -76496.278 0 -76496.278 0.0043815268 152157.23 47800 0 -76496.278 0 -76496.278 0.42763626 152157.21 47900 0 -76496.278 0 -76496.278 0.017251254 152157.23 48000 0 -76496.278 0 -76496.278 -0.03919459 152157.23 48100 0 -76496.278 0 -76496.278 -0.0049135142 152157.23 48200 0 -76496.278 0 -76496.278 0.012602681 152157.23 48300 0 -76496.278 0 -76496.278 -0.0022838793 152157.23 48400 0 -76496.278 0 -76496.278 0.052451845 152157.23 48500 0 -76496.278 0 -76496.278 0.048350778 152157.23 48600 0 -76496.278 0 -76496.278 -0.099115588 152157.23 48700 0 -76496.278 0 -76496.278 0.029007254 152157.23 48800 0 -76496.278 0 -76496.278 -0.069656833 152157.23 48900 0 -76496.278 0 -76496.278 0.033364347 152157.23 49000 0 -76496.278 0 -76496.278 -0.0082457875 152157.23 49100 0 -76496.278 0 -76496.278 0.1266143 152157.22 49125 0 -76496.278 0 -76496.278 -0.031279884 152157.23 Loop time of 391.358 on 32 procs for 30000 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.0910702 -76496.2783789 -76496.2783789 Force two-norm initial, final = 329.992 0.0134753 Force max component initial, final = 309.997 0.0107909 Final line search alpha, max atom move = 0.156506 0.00168884 Iterations, force evaluations = 30000 80112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.93 | 288.89 | 319.01 | 189.4 | 73.82 Neigh | 12.962 | 28.034 | 32.839 | 131.9 | 7.16 Comm | 22.972 | 54.096 | 126.13 | 493.8 | 13.82 Output | 0.029611 | 0.030122 | 0.032261 | 0.3 | 0.01 Modify | 0.10801 | 0.1493 | 0.18166 | 5.1 | 0.04 Other | | 20.15 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39903 max 17960 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 15351 Dangerous builds = 10398 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49125 0 -76496.278 0 -76496.278 -0.031279884 152157.23 49187 0 -76496.278 0 -76496.278 -3.0674908e-05 152157.23 Loop time of 0.889117 on 32 procs for 62 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2783789 -76496.2783789 -76496.2783789 Force two-norm initial, final = 0.013476 8.63725e-05 Force max component initial, final = 0.0107892 1.44098e-05 Final line search alpha, max atom move = 1 1.44098e-05 Iterations, force evaluations = 62 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.65866 | 0.72987 | 9.5 | 74.08 Neigh | 0.023625 | 0.051106 | 0.059857 | 5.6 | 5.75 Comm | 0.050331 | 0.12288 | 0.28589 | 23.5 | 13.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025058 | 0.00036024 | 0.00050306 | 0.3 | 0.04 Other | | 0.05611 | | | 6.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39903 max 17960 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 28 Dangerous builds = 20 print "GAMMA: $a $b ${ener}" GAMMA: 0 3 -76496.2783789283 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 4*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-4y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.309 0 -76376.309 -262.76591 100 0 -76435.236 0 -76435.236 -194.70331 200 0 -76435.617 0 -76435.617 678.81313 300 0 -76437.949 0 -76437.949 409.12042 400 0 -76468.496 0 -76468.496 -2150.8776 500 0 -76489.438 0 -76489.438 -3185.5149 600 0 -76492.791 0 -76492.791 -1946.5893 700 0 -76493.16 0 -76493.16 -1638.6659 800 0 -76493.622 0 -76493.622 -1120.6676 900 0 -76494.319 0 -76494.319 317.07068 1000 0 -76494.406 0 -76494.406 880.32626 1100 0 -76494.409 0 -76494.409 913.22592 1200 0 -76494.409 0 -76494.409 891.31023 1300 0 -76494.409 0 -76494.409 889.39076 1400 0 -76494.409 0 -76494.409 892.77309 1476 0 -76494.409 0 -76494.409 893.46826 Loop time of 12.0084 on 32 procs for 1476 steps with 8640 atoms 77.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.3085615 -76494.4091226 -76494.4091226 Force two-norm initial, final = 32.7457 9.7678e-05 Force max component initial, final = 3.71591 1.86733e-05 Final line search alpha, max atom move = 1 1.86733e-05 Iterations, force evaluations = 1476 2699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8802 | 9.6222 | 10.682 | 42.5 | 80.13 Neigh | 0.0033872 | 0.0073832 | 0.0088704 | 2.2 | 0.06 Comm | 0.90934 | 1.8262 | 4.0379 | 84.9 | 15.21 Output | 0.0013959 | 0.0014448 | 0.0016592 | 0.1 | 0.01 Modify | 0.0037498 | 0.0061614 | 0.0098798 | 2.0 | 0.05 Other | | 0.5451 | | | 4.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2642.62 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34071.8 ave 39696 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090296 Ave neighs/atom = 126.192 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1476 0 -76494.409 0 -76494.409 893.46826 1477 0 -76494.409 0 -76494.409 893.46819 Loop time of 0.0278597 on 32 procs for 1 steps with 8640 atoms 47.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.4091226 -76494.4091226 -76494.4091226 Force two-norm initial, final = 9.7678e-05 4.56657e-05 Force max component initial, final = 1.86733e-05 1.02092e-05 Final line search alpha, max atom move = 1 1.02092e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079873 | 0.011262 | 0.012611 | 1.5 | 40.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007689 | 0.0020196 | 0.0049276 | 3.3 | 7.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.2063e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01457 | | | 52.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2557.25 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34078.5 ave 39716 max 17979 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1477 0 -76494.409 0 -76494.409 893.46819 152119.73 1500 0 -76494.658 0 -76494.658 -3.2267415 152168.93 1600 0 -76494.659 0 -76494.659 0.76092847 152168.94 1700 0 -76494.659 0 -76494.659 0.48295987 152169.1 1800 0 -76494.659 0 -76494.659 1.2738809 152169.31 1900 0 -76494.659 0 -76494.659 1.3181282 152169.34 2000 0 -76494.659 0 -76494.659 -1.8522623 152169.36 2100 0 -76494.66 0 -76494.66 0.10719663 152169.45 2200 0 -76494.66 0 -76494.66 -0.69163115 152169.48 2300 0 -76494.661 0 -76494.661 0.13052213 152169.49 2400 0 -76494.661 0 -76494.661 -0.60867089 152169.52 2500 0 -76494.661 0 -76494.661 -0.28909905 152169.55 2600 0 -76494.661 0 -76494.661 -0.4688776 152169.58 2700 0 -76494.661 0 -76494.661 -1.2212644 152169.71 2800 0 -76494.661 0 -76494.661 -0.58682803 152169.89 2900 0 -76494.661 0 -76494.661 -1.0037134 152170.04 3000 0 -76494.661 0 -76494.661 -5.240084 152170.42 3100 0 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-76494.663 0 -76494.663 -0.0037954724 152170.22 27000 0 -76494.663 0 -76494.663 -0.0034671608 152170.22 27100 0 -76494.663 0 -76494.663 -0.0021871394 152170.22 27200 0 -76494.663 0 -76494.663 -0.0019692477 152170.22 27300 0 -76494.663 0 -76494.663 -0.0037454095 152170.21 27400 0 -76494.663 0 -76494.663 -0.0027427415 152170.21 27500 0 -76494.663 0 -76494.663 -0.00064065784 152170.21 27600 0 -76494.663 0 -76494.663 -0.0016462391 152170.21 27700 0 -76494.663 0 -76494.663 -0.0029167687 152170.21 27800 0 -76494.663 0 -76494.663 -0.001643527 152170.21 27900 0 -76494.663 0 -76494.663 -0.0030088712 152170.21 28000 0 -76494.663 0 -76494.663 -0.0017635082 152170.21 28100 0 -76494.663 0 -76494.663 -0.00048869053 152170.21 28200 0 -76494.663 0 -76494.663 -0.0013618358 152170.21 28300 0 -76494.663 0 -76494.663 -0.0019510719 152170.21 28400 0 -76494.663 0 -76494.663 -0.0036664681 152170.21 28500 0 -76494.663 0 -76494.663 -0.0057129043 152170.21 28600 0 -76494.663 0 -76494.663 -0.0045668459 152170.21 28700 0 -76494.663 0 -76494.663 -0.0021319705 152170.21 28800 0 -76494.663 0 -76494.663 -0.0026226419 152170.21 28900 0 -76494.663 0 -76494.663 -0.0031009723 152170.21 29000 0 -76494.663 0 -76494.663 -0.0031655227 152170.21 29100 0 -76494.663 0 -76494.663 -0.0013603601 152170.21 29200 0 -76494.663 0 -76494.663 -0.0030460681 152170.21 29300 0 -76494.663 0 -76494.663 -0.0037627406 152170.21 29400 0 -76494.663 0 -76494.663 -0.0046294195 152170.21 29500 0 -76494.663 0 -76494.663 -0.0041012943 152170.21 29600 0 -76494.663 0 -76494.663 -0.0051637706 152170.21 29700 0 -76494.663 0 -76494.663 -0.0003983616 152170.21 29800 0 -76494.663 0 -76494.663 -0.00042071515 152170.21 29900 0 -76494.663 0 -76494.663 -0.0031873815 152170.21 30000 0 -76494.663 0 -76494.663 -0.0015817028 152170.21 30100 0 -76494.663 0 -76494.663 -0.00068169628 152170.21 30200 0 -76494.663 0 -76494.663 -0.0021981588 152170.21 30300 0 -76494.663 0 -76494.663 -0.00085153213 152170.21 30400 0 -76494.663 0 -76494.663 -0.002203576 152170.21 30500 0 -76494.663 0 -76494.663 -0.0018953718 152170.21 30600 0 -76494.663 0 -76494.663 -0.0012231951 152170.21 30700 0 -76494.663 0 -76494.663 -0.0012284508 152170.21 30800 0 -76494.663 0 -76494.663 -0.0046046393 152170.22 30900 0 -76494.663 0 -76494.663 -0.002078694 152170.22 31000 0 -76494.663 0 -76494.663 -0.0013340756 152170.22 31100 0 -76494.663 0 -76494.663 -0.0018789178 152170.22 31200 0 -76494.663 0 -76494.663 -0.0038921537 152170.22 31300 0 -76494.663 0 -76494.663 -0.0021058249 152170.22 31400 0 -76494.663 0 -76494.663 -0.0023884208 152170.22 31477 0 -76494.663 0 -76494.663 0.0034191395 152170.22 Loop time of 272.051 on 32 procs for 30000 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76494.4091226 -76494.6631155 -76494.6631155 Force two-norm initial, final = 385.718 0.000727649 Force max component initial, final = 368.496 0.000499468 Final line search alpha, max atom move = 1 0.000499468 Iterations, force evaluations = 30000 60000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.61 | 213.23 | 237.04 | 188.6 | 78.38 Neigh | 2.409 | 5.1426 | 6.0904 | 55.9 | 1.89 Comm | 15.597 | 37.779 | 90.197 | 436.6 | 13.89 Output | 0.029431 | 0.029942 | 0.031765 | 0.3 | 0.01 Modify | 0.081889 | 0.11857 | 0.16651 | 7.6 | 0.04 Other | | 15.75 | | | 5.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2561 ave 2940 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34077.8 ave 39716 max 17979 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 2846 Dangerous builds = 1868 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31477 0 -76494.663 0 -76494.663 0.0034191395 152170.22 31500 0 -76494.663 0 -76494.663 0.00068276823 152170.22 31600 0 -76494.663 0 -76494.663 -8.6684669e-05 152170.22 31700 0 -76494.663 0 -76494.663 -0.0031732698 152170.22 31800 0 -76494.663 0 -76494.663 -0.00090157815 152170.22 31900 0 -76494.663 0 -76494.663 0.0051779725 152170.21 32000 0 -76494.663 0 -76494.663 0.00078032981 152170.21 32100 0 -76494.663 0 -76494.663 0.0038239224 152170.21 32200 0 -76494.663 0 -76494.663 0.0031408785 152170.21 32300 0 -76494.663 0 -76494.663 0.0016722774 152170.21 32400 0 -76494.663 0 -76494.663 0.0016307404 152170.21 32500 0 -76494.663 0 -76494.663 0.001178433 152170.21 32600 0 -76494.663 0 -76494.663 0.0029927195 152170.21 32700 0 -76494.663 0 -76494.663 0.0017503123 152170.21 32800 0 -76494.663 0 -76494.663 0.0015808643 152170.21 32900 0 -76494.663 0 -76494.663 0.0019919889 152170.21 33000 0 -76494.663 0 -76494.663 0.0016193487 152170.21 33100 0 -76494.663 0 -76494.663 0.0040027527 152170.21 33200 0 -76494.663 0 -76494.663 0.0011625049 152170.21 33300 0 -76494.663 0 -76494.663 0.0016802117 152170.21 33400 0 -76494.663 0 -76494.663 0.0014720383 152170.21 33500 0 -76494.663 0 -76494.663 0.00076052435 152170.21 33600 0 -76494.663 0 -76494.663 0.00097911143 152170.21 33700 0 -76494.663 0 -76494.663 0.0013099388 152170.21 33800 0 -76494.663 0 -76494.663 0.0015593104 152170.21 33900 0 -76494.663 0 -76494.663 0.0015096915 152170.21 34000 0 -76494.663 0 -76494.663 0.0016504911 152170.21 34100 0 -76494.663 0 -76494.663 0.0011530427 152170.21 34200 0 -76494.663 0 -76494.663 0.00088885918 152170.21 34300 0 -76494.663 0 -76494.663 0.0025038517 152170.21 34400 0 -76494.663 0 -76494.663 0.00085467148 152170.21 34500 0 -76494.663 0 -76494.663 0.00068109461 152170.21 34600 0 -76494.663 0 -76494.663 0.00095432693 152170.21 34700 0 -76494.663 0 -76494.663 0.0015408012 152170.21 34800 0 -76494.663 0 -76494.663 0.00042549121 152170.21 34900 0 -76494.663 0 -76494.663 -0.018793613 152170.21 35000 0 -76494.663 0 -76494.663 0.0004458878 152170.21 35086 0 -76494.663 0 -76494.663 8.1253446e-05 152170.21 Loop time of 31.9636 on 32 procs for 3609 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.6631155 -76494.6631155 -76494.6631155 Force two-norm initial, final = 0.000728004 8.37369e-05 Force max component initial, final = 0.000500056 4.26727e-05 Final line search alpha, max atom move = 0.940951 4.01529e-05 Iterations, force evaluations = 3609 7218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 25.535 | 28.484 | 68.4 | 79.89 Neigh | 0.0050747 | 0.010833 | 0.012995 | 2.6 | 0.03 Comm | 1.8506 | 4.4963 | 10.712 | 150.8 | 14.07 Output | 0.0035543 | 0.0036134 | 0.0038292 | 0.1 | 0.01 Modify | 0.009932 | 0.014413 | 0.021201 | 2.7 | 0.05 Other | | 1.903 | | | 5.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2561 ave 2940 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34077.8 ave 39716 max 17979 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 6 Dangerous builds = 3 print "GAMMA: $a $b ${ener}" GAMMA: 0 4 -76494.6631154716 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 5*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-5y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.81 0 -76373.81 -129.35098 100 0 -76435.484 0 -76435.484 -243.87656 200 0 -76435.785 0 -76435.785 866.12406 300 0 -76457.804 0 -76457.804 -1151.1887 400 0 -76488.776 0 -76488.776 -3062.498 500 0 -76494.101 0 -76494.101 -434.96283 600 0 -76494.655 0 -76494.655 -67.199533 700 0 -76494.948 0 -76494.948 803.11895 800 0 -76494.955 0 -76494.955 889.8094 900 0 -76494.956 0 -76494.956 886.41791 1000 0 -76494.956 0 -76494.956 881.35887 1100 0 -76494.956 0 -76494.956 882.65505 1200 0 -76494.956 0 -76494.956 883.18911 1213 0 -76494.956 0 -76494.956 883.21502 Loop time of 9.93755 on 32 procs for 1213 steps with 8640 atoms 77.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.8099548 -76494.9558474 -76494.9558474 Force two-norm initial, final = 36.1314 9.9009e-05 Force max component initial, final = 3.71591 2.35164e-05 Final line search alpha, max atom move = 1 2.35164e-05 Iterations, force evaluations = 1213 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7661 | 8.009 | 8.9 | 38.4 | 80.59 Neigh | 0.0033131 | 0.0073618 | 0.0088766 | 2.2 | 0.07 Comm | 0.71513 | 1.4954 | 3.3473 | 77.8 | 15.05 Output | 0.0011463 | 0.0011905 | 0.0012565 | 0.1 | 0.01 Modify | 0.0033357 | 0.0050533 | 0.0077605 | 1.5 | 0.05 Other | | 0.4195 | | | 4.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2635 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.6 ave 39646 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090484 Ave neighs/atom = 126.213 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1213 0 -76494.956 0 -76494.956 883.21502 1214 0 -76494.956 0 -76494.956 883.21495 Loop time of 0.0270516 on 32 procs for 1 steps with 8640 atoms 52.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.9558474 -76494.9558474 -76494.9558474 Force two-norm initial, final = 9.9009e-05 3.83862e-05 Force max component initial, final = 2.35164e-05 9.39114e-06 Final line search alpha, max atom move = 1 9.39114e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008029 | 0.011264 | 0.012628 | 1.5 | 41.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072908 | 0.0019998 | 0.0048373 | 3.3 | 7.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-06 | 5.8487e-06 | 8.8215e-06 | 0.1 | 0.02 Other | | 0.01378 | | | 50.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2547 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1214 0 -76494.956 0 -76494.956 883.21495 152119.73 1300 0 -76495.202 0 -76495.202 0.51092076 152168.44 1400 0 -76495.202 0 -76495.202 0.10369241 152168.69 1500 0 -76495.203 0 -76495.203 -0.77137258 152168.83 1600 0 -76495.204 0 -76495.204 4.0650156 152168.94 1700 0 -76495.204 0 -76495.204 -3.7178583 152169.79 1800 0 -76495.204 0 -76495.204 -0.91935391 152169.85 1900 0 -76495.205 0 -76495.205 0.62257745 152169.8 2000 0 -76495.205 0 -76495.205 0.21898961 152169.84 2100 0 -76495.205 0 -76495.205 -2.1416956 152169.86 2200 0 -76495.205 0 -76495.205 -0.48495534 152169.76 2300 0 -76495.205 0 -76495.205 0.042997395 152169.66 2400 0 -76495.205 0 -76495.205 0.57952957 152169.64 2500 0 -76495.205 0 -76495.205 0.63146688 152169.47 2600 0 -76495.205 0 -76495.205 -0.13100518 152169.48 2700 0 -76495.205 0 -76495.205 1.8804831 152169.34 2800 0 -76495.205 0 -76495.205 0.26846991 152169.5 2900 0 -76495.205 0 -76495.205 -0.5440721 152169.58 3000 0 -76495.205 0 -76495.205 -1.2356458 152169.64 3100 0 -76495.206 0 -76495.206 0.98055489 152169.53 3200 0 -76495.206 0 -76495.206 -0.043311609 152169.59 3300 0 -76495.206 0 -76495.206 1.55195 152169.51 3400 0 -76495.206 0 -76495.206 -0.097291616 152169.8 3500 0 -76495.206 0 -76495.206 1.3260127 152169.72 3600 0 -76495.206 0 -76495.206 0.00027609926 152169.67 3700 0 -76495.206 0 -76495.206 2.6128299 152169.59 3800 0 -76495.206 0 -76495.206 -0.053295939 152169.72 3900 0 -76495.206 0 -76495.206 -0.12799067 152169.72 4000 0 -76495.206 0 -76495.206 0.36369773 152169.7 4100 0 -76495.206 0 -76495.206 -0.0075623573 152169.72 4200 0 -76495.206 0 -76495.206 4.2405944 152169.56 4300 0 -76495.206 0 -76495.206 0.38723989 152169.83 4400 0 -76495.206 0 -76495.206 0.07170539 152169.85 4500 0 -76495.206 0 -76495.206 4.5242654 152169.6 4600 0 -76495.206 0 -76495.206 0.33253827 152169.85 4700 0 -76495.206 0 -76495.206 -0.015693003 152169.83 4800 0 -76495.206 0 -76495.206 0.023531386 152169.84 4900 0 -76495.206 0 -76495.206 -0.020253961 152169.83 5000 0 -76495.206 0 -76495.206 -0.013476018 152169.83 5100 0 -76495.206 0 -76495.206 -0.0039678503 152169.82 5200 0 -76495.206 0 -76495.206 -0.048800832 152169.79 5300 0 -76495.206 0 -76495.206 0.077630866 152169.78 5400 0 -76495.206 0 -76495.206 -0.0034294148 152169.79 5500 0 -76495.206 0 -76495.206 -0.01687696 152169.8 5600 0 -76495.206 0 -76495.206 -0.015026415 152169.81 5700 0 -76495.206 0 -76495.206 0.0055643129 152169.81 5800 0 -76495.206 0 -76495.206 0.0071876446 152169.81 5900 0 -76495.206 0 -76495.206 0.0043170895 152169.81 6000 0 -76495.206 0 -76495.206 -0.0034686841 152169.81 6100 0 -76495.206 0 -76495.206 0.0051639985 152169.81 6200 0 -76495.206 0 -76495.206 0.0026552578 152169.81 6300 0 -76495.206 0 -76495.206 -0.023698701 152169.81 6400 0 -76495.206 0 -76495.206 0.027741585 152169.81 6500 0 -76495.206 0 -76495.206 -0.0053202034 152169.81 6600 0 -76495.206 0 -76495.206 -0.0018006943 152169.81 6700 0 -76495.206 0 -76495.206 -0.0061120956 152169.81 6800 0 -76495.206 0 -76495.206 -0.021755085 152169.81 6900 0 -76495.206 0 -76495.206 0.10125249 152169.8 7000 0 -76495.206 0 -76495.206 0.010593474 152169.81 7100 0 -76495.206 0 -76495.206 -0.00082833649 152169.81 7200 0 -76495.206 0 -76495.206 0.0079299969 152169.81 7300 0 -76495.206 0 -76495.206 0.031996866 152169.8 7400 0 -76495.206 0 -76495.206 -0.0038705437 152169.81 7500 0 -76495.206 0 -76495.206 -0.0005322754 152169.81 7600 0 -76495.206 0 -76495.206 -0.017763383 152169.81 7700 0 -76495.206 0 -76495.206 -0.0028136127 152169.81 7800 0 -76495.206 0 -76495.206 -0.0011546924 152169.8 7900 0 -76495.206 0 -76495.206 -0.0016900494 152169.8 8000 0 -76495.206 0 -76495.206 -0.003644561 152169.8 8100 0 -76495.206 0 -76495.206 -0.0055312198 152169.8 8200 0 -76495.206 0 -76495.206 -0.016839413 152169.81 8300 0 -76495.206 0 -76495.206 -0.017620836 152169.81 8400 0 -76495.206 0 -76495.206 -0.037418863 152169.81 8500 0 -76495.206 0 -76495.206 -0.009674143 152169.81 8600 0 -76495.206 0 -76495.206 -0.021017103 152169.81 8700 0 -76495.206 0 -76495.206 -0.021506466 152169.81 8800 0 -76495.206 0 -76495.206 -0.019270899 152169.8 8900 0 -76495.206 0 -76495.206 -0.016388375 152169.8 9000 0 -76495.206 0 -76495.206 -0.01868481 152169.8 9100 0 -76495.206 0 -76495.206 -0.0082222511 152169.8 9200 0 -76495.206 0 -76495.206 -0.0036952087 152169.81 9300 0 -76495.206 0 -76495.206 -0.01302738 152169.81 9400 0 -76495.206 0 -76495.206 -0.00063414904 152169.81 9500 0 -76495.206 0 -76495.206 -0.0022549854 152169.81 9600 0 -76495.206 0 -76495.206 -0.0016999329 152169.81 9700 0 -76495.206 0 -76495.206 -0.011612174 152169.81 9800 0 -76495.206 0 -76495.206 -0.0015633013 152169.81 9900 0 -76495.206 0 -76495.206 -0.0016445872 152169.8 10000 0 -76495.206 0 -76495.206 -0.0012597574 152169.8 10100 0 -76495.206 0 -76495.206 -0.00080379385 152169.8 10200 0 -76495.206 0 -76495.206 -0.0034695825 152169.8 10300 0 -76495.206 0 -76495.206 -0.0013691081 152169.8 10400 0 -76495.206 0 -76495.206 -0.00062718446 152169.8 10500 0 -76495.206 0 -76495.206 -0.0013507229 152169.8 10600 0 -76495.206 0 -76495.206 -0.0012420994 152169.8 10700 0 -76495.206 0 -76495.206 -0.0014092522 152169.8 10800 0 -76495.206 0 -76495.206 -0.0024915325 152169.8 10900 0 -76495.206 0 -76495.206 -0.0022559003 152169.8 11000 0 -76495.206 0 -76495.206 -0.00082542244 152169.8 11100 0 -76495.206 0 -76495.206 -0.0033649996 152169.8 11200 0 -76495.206 0 -76495.206 -0.0018872003 152169.8 11300 0 -76495.206 0 -76495.206 -0.0032045049 152169.8 11400 0 -76495.206 0 -76495.206 -0.00097711002 152169.8 11500 0 -76495.206 0 -76495.206 -0.0023034413 152169.8 11600 0 -76495.206 0 -76495.206 -0.0058525222 152169.8 11700 0 -76495.206 0 -76495.206 -0.0019338489 152169.8 11800 0 -76495.206 0 -76495.206 -0.0046899931 152169.8 11900 0 -76495.206 0 -76495.206 -0.0022430989 152169.8 12000 0 -76495.206 0 -76495.206 -0.005298881 152169.8 12100 0 -76495.206 0 -76495.206 -0.009676756 152169.8 12200 0 -76495.206 0 -76495.206 -0.010659805 152169.8 12300 0 -76495.206 0 -76495.206 -0.0011864205 152169.81 12400 0 -76495.206 0 -76495.206 -0.006742074 152169.81 12500 0 -76495.206 0 -76495.206 -0.014165621 152169.81 12600 0 -76495.206 0 -76495.206 -0.0086121093 152169.81 12700 0 -76495.206 0 -76495.206 -0.010205315 152169.81 12800 0 -76495.206 0 -76495.206 -0.017824398 152169.8 12900 0 -76495.206 0 -76495.206 -0.012563505 152169.8 13000 0 -76495.206 0 -76495.206 -0.00044618491 152169.8 13100 0 -76495.206 0 -76495.206 -0.0027828463 152169.8 13200 0 -76495.206 0 -76495.206 0.0018677677 152169.8 13300 0 -76495.206 0 -76495.206 0.0058591831 152169.8 13400 0 -76495.206 0 -76495.206 0.012901981 152169.8 13500 0 -76495.206 0 -76495.206 0.0036962399 152169.8 13600 0 -76495.206 0 -76495.206 0.0027770706 152169.8 13700 0 -76495.206 0 -76495.206 -0.002453253 152169.8 13748 0 -76495.206 0 -76495.206 7.9877373e-05 152169.8 Loop time of 117.619 on 32 procs for 12534 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.9558474 -76495.2062209 -76495.2062209 Force two-norm initial, final = 382.771 8.95404e-05 Force max component initial, final = 365.444 8.24292e-06 Final line search alpha, max atom move = 1 8.24292e-06 Iterations, force evaluations = 12534 25068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.617 | 89.505 | 98.945 | 114.4 | 76.10 Neigh | 2.3392 | 5.0708 | 6.0151 | 55.6 | 4.31 Comm | 6.9157 | 16.15 | 37.868 | 279.8 | 13.73 Output | 0.017561 | 0.018942 | 0.019988 | 0.3 | 0.02 Modify | 0.033466 | 0.048735 | 0.070655 | 5.2 | 0.04 Other | | 6.825 | | | 5.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2548.5 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 2810 Dangerous builds = 1924 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13748 0 -76495.206 0 -76495.206 7.9877373e-05 152169.8 13759 0 -76495.206 0 -76495.206 0.00010909942 152169.8 Loop time of 0.11414 on 32 procs for 11 steps with 8640 atoms 71.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.2062209 -76495.2062209 -76495.2062209 Force two-norm initial, final = 8.95403e-05 9.83092e-05 Force max component initial, final = 8.23755e-06 2.01092e-05 Final line search alpha, max atom move = 1 2.01092e-05 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0592 | 0.081953 | 0.091367 | 3.9 | 71.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056713 | 0.014258 | 0.034513 | 8.7 | 12.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 4.6261e-05 | 6.5804e-05 | 0.2 | 0.04 Other | | 0.01788 | | | 15.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2548.5 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 5 -76495.2062209186 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 6*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-6y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76368.857 0 -76368.857 249.32946 100 0 -76435.664 0 -76435.664 -265.67806 200 0 -76436.609 0 -76436.609 912.61512 300 0 -76464.286 0 -76464.286 -1812.5687 400 0 -76489.222 0 -76489.222 -3244.3237 500 0 -76493.278 0 -76493.278 -1942.9187 600 0 -76494.32 0 -76494.32 -1350.6775 700 0 -76495.088 0 -76495.088 -365.53844 800 0 -76495.468 0 -76495.468 829.38669 900 0 -76495.472 0 -76495.472 877.05911 1000 0 -76495.473 0 -76495.473 875.21502 1100 0 -76495.473 0 -76495.473 872.2668 1200 0 -76495.473 0 -76495.473 872.47279 1300 0 -76495.473 0 -76495.473 872.689 1319 0 -76495.473 0 -76495.473 872.7187 Loop time of 10.4936 on 32 procs for 1319 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76368.8569495 -76495.4728222 -76495.4728222 Force two-norm initial, final = 45.3849 9.79874e-05 Force max component initial, final = 3.99541 1.7263e-05 Final line search alpha, max atom move = 1 1.7263e-05 Iterations, force evaluations = 1319 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1004 | 8.4732 | 9.4023 | 39.6 | 80.75 Neigh | 0.003314 | 0.0073829 | 0.0088811 | 2.2 | 0.07 Comm | 0.75383 | 1.571 | 3.5141 | 80.1 | 14.97 Output | 0.0012949 | 0.0013476 | 0.0016773 | 0.2 | 0.01 Modify | 0.0034156 | 0.0051987 | 0.0077474 | 1.5 | 0.05 Other | | 0.4355 | | | 4.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2641.88 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34073.2 ave 39646 max 17990 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090343 Ave neighs/atom = 126.197 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1319 0 -76495.473 0 -76495.473 872.7187 1320 0 -76495.473 0 -76495.473 872.7186 Loop time of 0.0263524 on 32 procs for 1 steps with 8640 atoms 49.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.4728222 -76495.4728222 -76495.4728222 Force two-norm initial, final = 9.79874e-05 2.99995e-05 Force max component initial, final = 1.7263e-05 4.691e-06 Final line search alpha, max atom move = 1 4.691e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008182 | 0.011428 | 0.012781 | 1.5 | 43.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076127 | 0.0020019 | 0.0048349 | 3.3 | 7.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 5.8115e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01292 | | | 49.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2536.62 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1320 0 -76495.473 0 -76495.473 872.7186 152119.73 1400 0 -76495.715 0 -76495.715 0.86090409 152168.02 1500 0 -76495.716 0 -76495.716 -1.5676439 152168.33 1600 0 -76495.716 0 -76495.716 1.1907241 152168.59 1700 0 -76495.717 0 -76495.717 5.639317 152168.49 1800 0 -76495.717 0 -76495.717 -0.81204463 152168.88 1900 0 -76495.717 0 -76495.717 0.2109705 152168.85 2000 0 -76495.717 0 -76495.717 -0.2201769 152168.85 2100 0 -76495.717 0 -76495.717 0.84473912 152168.86 2200 0 -76495.717 0 -76495.717 0.23044596 152168.93 2300 0 -76495.717 0 -76495.717 -9.2868102 152169.8 2400 0 -76495.718 0 -76495.718 -2.8510492 152169.41 2500 0 -76495.718 0 -76495.718 2.8360095 152168.92 2600 0 -76495.718 0 -76495.718 0.91101185 152168.98 2700 0 -76495.718 0 -76495.718 -0.23444348 152169.2 2800 0 -76495.718 0 -76495.718 0.41320496 152169.21 2900 0 -76495.718 0 -76495.718 -0.022271548 152169.19 3000 0 -76495.718 0 -76495.718 -0.17487077 152169.18 3100 0 -76495.718 0 -76495.718 -0.12710309 152169.15 3200 0 -76495.718 0 -76495.718 0.37039481 152169.13 3300 0 -76495.718 0 -76495.718 -0.35229832 152169.24 3400 0 -76495.718 0 -76495.718 -0.43547229 152169.34 3500 0 -76495.718 0 -76495.718 0.67422832 152169.27 3600 0 -76495.719 0 -76495.719 0.28452689 152169.31 3700 0 -76495.719 0 -76495.719 -0.058604818 152169.28 3800 0 -76495.719 0 -76495.719 0.027482886 152169.29 3900 0 -76495.719 0 -76495.719 -0.74902237 152169.3 4000 0 -76495.719 0 -76495.719 -0.28401505 152169.2 4100 0 -76495.719 0 -76495.719 0.4697888 152169.18 4200 0 -76495.719 0 -76495.719 -0.24030828 152169.22 4300 0 -76495.719 0 -76495.719 -0.78221185 152169.28 4400 0 -76495.719 0 -76495.719 -0.78502339 152169.32 4500 0 -76495.719 0 -76495.719 -0.12100957 152169.3 4600 0 -76495.719 0 -76495.719 0.30775789 152169.29 4700 0 -76495.719 0 -76495.719 -0.35857891 152169.29 4800 0 -76495.719 0 -76495.719 -0.087276352 152169.22 4900 0 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25200 0 -76495.719 0 -76495.719 -0.00023822647 152169.41 25300 0 -76495.719 0 -76495.719 0.0013986416 152169.41 25400 0 -76495.719 0 -76495.719 0.0036215472 152169.41 25500 0 -76495.719 0 -76495.719 -0.00033327542 152169.41 25600 0 -76495.719 0 -76495.719 -0.0045443164 152169.41 25700 0 -76495.719 0 -76495.719 -0.0015741182 152169.41 25800 0 -76495.719 0 -76495.719 0.00047806452 152169.41 25900 0 -76495.719 0 -76495.719 0.002875771 152169.41 26000 0 -76495.719 0 -76495.719 0.00133737 152169.41 26100 0 -76495.719 0 -76495.719 -0.0033363214 152169.41 26200 0 -76495.719 0 -76495.719 -0.003268721 152169.41 26300 0 -76495.719 0 -76495.719 2.6286853e-05 152169.41 26400 0 -76495.719 0 -76495.719 0.001820235 152169.41 26500 0 -76495.719 0 -76495.719 0.002014625 152169.41 26600 0 -76495.719 0 -76495.719 -0.0013045029 152169.41 26673 0 -76495.719 0 -76495.719 -9.0768257e-05 152169.41 Loop time of 238.123 on 32 procs for 25353 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.4728222 -76495.7189255 -76495.7189255 Force two-norm initial, final = 379.366 9.90034e-05 Force max component initial, final = 362.011 8.61686e-05 Final line search alpha, max atom move = 1 8.61686e-05 Iterations, force evaluations = 25353 50706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.06 | 181.08 | 200.27 | 162.3 | 76.04 Neigh | 4.8518 | 10.537 | 12.507 | 80.1 | 4.42 Comm | 13.906 | 32.698 | 76.34 | 397.3 | 13.73 Output | 0.024843 | 0.025237 | 0.026976 | 0.3 | 0.01 Modify | 0.068654 | 0.092643 | 0.12801 | 5.6 | 0.04 Other | | 13.69 | | | 5.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 5843 Dangerous builds = 3804 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26673 0 -76495.719 0 -76495.719 -9.0768257e-05 152169.41 26674 0 -76495.719 0 -76495.719 0.00016283306 152169.41 Loop time of 0.0256133 on 32 procs for 1 steps with 8640 atoms 47.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.7189255 -76495.7189255 -76495.7189255 Force two-norm initial, final = 9.90774e-05 3.05174e-05 Force max component initial, final = 8.62683e-05 1.78386e-05 Final line search alpha, max atom move = 1 1.78386e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080502 | 0.011303 | 0.012597 | 1.5 | 44.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076437 | 0.0020157 | 0.0049779 | 3.3 | 7.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 5.9605e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01229 | | | 47.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 6 -76495.71892548 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 7*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-7y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76360.013 0 -76360.013 782.54791 100 0 -76435.848 0 -76435.848 119.32189 200 0 -76451.126 0 -76451.126 -464.59198 300 0 -76486.857 0 -76486.857 -3162.1191 400 0 -76493.411 0 -76493.411 -2144.4119 500 0 -76494.321 0 -76494.321 -1737.0038 600 0 -76494.759 0 -76494.759 -1398.2107 700 0 -76495.913 0 -76495.913 522.19803 800 0 -76495.961 0 -76495.961 868.07806 900 0 -76495.964 0 -76495.964 876.8734 1000 0 -76495.965 0 -76495.965 870.45006 1100 0 -76495.965 0 -76495.965 866.12154 1200 0 -76495.965 0 -76495.965 862.937 1300 0 -76495.971 0 -76495.971 768.5717 1400 0 -76495.972 0 -76495.972 771.14083 1500 0 -76495.972 0 -76495.972 776.47119 1600 0 -76495.973 0 -76495.973 789.10571 1700 0 -76495.973 0 -76495.973 825.81006 1800 0 -76495.973 0 -76495.973 825.61574 1900 0 -76495.973 0 -76495.973 827.12246 2000 0 -76495.973 0 -76495.973 828.43607 2100 0 -76495.973 0 -76495.973 828.99314 2200 0 -76495.973 0 -76495.973 829.64059 2300 0 -76495.973 0 -76495.973 829.97123 2400 0 -76495.973 0 -76495.973 830.74711 2500 0 -76495.973 0 -76495.973 831.31047 2600 0 -76495.973 0 -76495.973 831.86661 2700 0 -76495.973 0 -76495.973 831.89896 2800 0 -76495.973 0 -76495.973 831.85563 2844 0 -76495.973 0 -76495.973 831.84475 Loop time of 42.8515 on 32 procs for 2844 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76360.0130588 -76495.9733652 -76495.9733652 Force two-norm initial, final = 60.2631 9.84233e-05 Force max component initial, final = 5.7407 1.67925e-05 Final line search alpha, max atom move = 1 1.67925e-05 Iterations, force evaluations = 2844 9967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.338 | 35.019 | 39.117 | 80.1 | 81.72 Neigh | 0.0041418 | 0.0091902 | 0.011019 | 2.4 | 0.02 Comm | 2.7237 | 6.2539 | 14.469 | 171.8 | 14.59 Output | 0.0027583 | 0.0028556 | 0.0031624 | 0.1 | 0.01 Modify | 0.013836 | 0.017486 | 0.022554 | 2.1 | 0.04 Other | | 1.549 | | | 3.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2523.12 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34075.9 ave 39702 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090429 Ave neighs/atom = 126.207 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2844 0 -76495.973 0 -76495.973 831.84475 2845 0 -76495.973 0 -76495.973 831.84193 Loop time of 0.0256961 on 32 procs for 1 steps with 8640 atoms 55.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.9733652 -76495.9733652 -76495.9733652 Force two-norm initial, final = 9.84233e-05 9.75299e-05 Force max component initial, final = 1.67925e-05 1.99855e-05 Final line search alpha, max atom move = 1 1.99855e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008028 | 0.01125 | 0.012603 | 1.5 | 43.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007534 | 0.0019829 | 0.0047979 | 3.3 | 7.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.1169e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01246 | | | 48.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.88 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074 ave 39714 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2845 0 -76495.973 0 -76495.973 831.84193 152119.73 2900 0 -76496.189 0 -76496.189 -1.3191878 152166.14 3000 0 -76496.189 0 -76496.189 -2.1906822 152166.11 3100 0 -76496.19 0 -76496.19 -2.0259394 152166.15 3200 0 -76496.19 0 -76496.19 -6.7076634 152166.48 3300 0 -76496.191 0 -76496.191 -3.9542352 152166.52 3400 0 -76496.191 0 -76496.191 4.7215217 152166.03 3500 0 -76496.191 0 -76496.191 0.25122224 152166.29 3600 0 -76496.191 0 -76496.191 -0.77950011 152166.38 3700 0 -76496.191 0 -76496.191 -1.3221341 152166.42 3800 0 -76496.191 0 -76496.191 -1.6279336 152166.46 3900 0 -76496.191 0 -76496.191 -67.348127 152170.22 4000 0 -76496.192 0 -76496.192 -2.9402446 152166.82 4100 0 -76496.192 0 -76496.192 -0.11796164 152166.7 4200 0 -76496.192 0 -76496.192 0.059147019 152166.68 4300 0 -76496.192 0 -76496.192 -0.071286593 152166.69 4400 0 -76496.192 0 -76496.192 0.045573704 152166.7 4500 0 -76496.192 0 -76496.192 0.05663052 152166.71 4600 0 -76496.192 0 -76496.192 -0.010025137 152166.76 4700 0 -76496.192 0 -76496.192 -0.12901888 152166.81 4800 0 -76496.192 0 -76496.192 -0.16025582 152166.82 4900 0 -76496.193 0 -76496.193 2.5202902 152167.72 5000 0 -76496.194 0 -76496.194 -0.96479389 152167.79 5100 0 -76496.194 0 -76496.194 -0.0016463001 152167.73 5200 0 -76496.194 0 -76496.194 -0.16385124 152167.69 5300 0 -76496.194 0 -76496.194 -3.0171909 152167.85 5400 0 -76496.194 0 -76496.194 0.016066262 152167.67 5500 0 -76496.194 0 -76496.194 -0.12323029 152167.69 5600 0 -76496.194 0 -76496.194 -0.29484688 152167.66 5700 0 -76496.194 0 -76496.194 0.18023504 152167.63 5800 0 -76496.194 0 -76496.194 -0.51256979 152167.66 5900 0 -76496.194 0 -76496.194 -0.018031258 152167.52 6000 0 -76496.194 0 -76496.194 1.2890329 152167.41 6100 0 -76496.194 0 -76496.194 -0.16633967 152167.51 6200 0 -76496.194 0 -76496.194 0.060029468 152167.47 6300 0 -76496.194 0 -76496.194 -0.04763027 152167.47 6400 0 -76496.194 0 -76496.194 0.45715025 152167.44 6500 0 -76496.194 0 -76496.194 -0.23816111 152167.48 6600 0 -76496.194 0 -76496.194 0.12723276 152167.38 6700 0 -76496.194 0 -76496.194 -0.37618966 152167.45 6800 0 -76496.194 0 -76496.194 -1.3663986 152167.49 6900 0 -76496.194 0 -76496.194 0.076731405 152167.4 7000 0 -76496.194 0 -76496.194 0.48976666 152167.37 7100 0 -76496.194 0 -76496.194 0.018900116 152167.37 7200 0 -76496.194 0 -76496.194 0.51401442 152167.35 7300 0 -76496.194 0 -76496.194 8.9985771 152166.89 7400 0 -76496.194 0 -76496.194 -2.0692701 152167.49 7500 0 -76496.195 0 -76496.195 3.8987078 152167.36 7600 0 -76496.195 0 -76496.195 -0.34411577 152167.5 7700 0 -76496.195 0 -76496.195 -0.032283279 152167.5 7800 0 -76496.195 0 -76496.195 -0.023873208 152167.51 7900 0 -76496.195 0 -76496.195 0.92573312 152167.47 8000 0 -76496.195 0 -76496.195 -0.41178248 152167.57 8100 0 -76496.195 0 -76496.195 0.35878698 152167.58 8200 0 -76496.195 0 -76496.195 -2.7990704 152167.74 8300 0 -76496.196 0 -76496.196 6.825279 152167.6 8400 0 -76496.196 0 -76496.196 -1.4227707 152168.15 8500 0 -76496.196 0 -76496.196 -0.36101747 152168.1 8600 0 -76496.196 0 -76496.196 -0.74657905 152168.08 8700 0 -76496.196 0 -76496.196 0.078276484 152168.1 8800 0 -76496.196 0 -76496.196 0.35929047 152168.26 8900 0 -76496.196 0 -76496.196 -0.058847825 152168.18 9000 0 -76496.196 0 -76496.196 0.0130602 152168.17 9100 0 -76496.196 0 -76496.196 0.45912554 152168.16 9200 0 -76496.196 0 -76496.196 -2.3598215 152168.31 9300 0 -76496.196 0 -76496.196 0.084413991 152168.19 9400 0 -76496.196 0 -76496.196 -1.3323555 152168.26 9500 0 -76496.196 0 -76496.196 1.8275331 152168.13 9600 0 -76496.196 0 -76496.196 0.49808322 152168.21 9700 0 -76496.196 0 -76496.196 0.49611536 152168.21 9800 0 -76496.196 0 -76496.196 0.088304192 152168.27 9900 0 -76496.196 0 -76496.196 0.5299132 152168.36 10000 0 -76496.196 0 -76496.196 -0.074072598 152168.43 10100 0 -76496.196 0 -76496.196 -0.70294107 152168.47 10200 0 -76496.196 0 -76496.196 0.54783246 152168.4 10300 0 -76496.198 0 -76496.198 -10.707677 152170.23 10400 0 -76496.198 0 -76496.198 -0.34535245 152169.64 10500 0 -76496.198 0 -76496.198 0.25471338 152169.6 10600 0 -76496.198 0 -76496.198 4.9595008 152169.35 10700 0 -76496.198 0 -76496.198 2.7427646 152169.47 10800 0 -76496.198 0 -76496.198 0.62048444 152169.59 10900 0 -76496.198 0 -76496.198 0.038332992 152169.62 11000 0 -76496.198 0 -76496.198 0.094484391 152169.62 11100 0 -76496.198 0 -76496.198 2.1870701 152169.51 11200 0 -76496.198 0 -76496.198 -0.044904057 152169.62 11300 0 -76496.199 0 -76496.199 2.4644269 152169.72 11400 0 -76496.199 0 -76496.199 0.34234627 152169.85 11500 0 -76496.2 0 -76496.2 -0.02113482 152170 11600 0 -76496.2 0 -76496.2 -0.69377058 152170.03 11700 0 -76496.2 0 -76496.2 -0.47028068 152170.03 11800 0 -76496.2 0 -76496.2 0.0071414214 152170 11900 0 -76496.2 0 -76496.2 -0.040476058 152170.01 12000 0 -76496.2 0 -76496.2 -0.037875571 152170.09 12100 0 -76496.2 0 -76496.2 0.42555037 152170.09 12200 0 -76496.2 0 -76496.2 0.5707565 152170.09 12300 0 -76496.2 0 -76496.2 0.0097347229 152170.13 12400 0 -76496.2 0 -76496.2 11.282126 152169.58 12500 0 -76496.2 0 -76496.2 0.0033964123 152170.22 12600 0 -76496.2 0 -76496.2 0.102353 152170.22 12700 0 -76496.2 0 -76496.2 -0.21123261 152170.24 12800 0 -76496.2 0 -76496.2 -1.2279366 152170.37 12900 0 -76496.2 0 -76496.2 -0.079561063 152170.25 13000 0 -76496.2 0 -76496.2 0.13082184 152170.25 13100 0 -76496.2 0 -76496.2 0.062935657 152170.27 13200 0 -76496.2 0 -76496.2 -0.5316116 152170.3 13300 0 -76496.2 0 -76496.2 -0.20882281 152170.29 13400 0 -76496.2 0 -76496.2 0.50818682 152170.25 13500 0 -76496.2 0 -76496.2 -2.1126309 152170.43 13600 0 -76496.2 0 -76496.2 0.041164728 152170.43 13700 0 -76496.2 0 -76496.2 1.3634914 152170.35 13800 0 -76496.2 0 -76496.2 -0.96437733 152170.51 13900 0 -76496.2 0 -76496.2 -0.7129791 152170.5 14000 0 -76496.201 0 -76496.201 0.60337957 152170.63 14100 0 -76496.201 0 -76496.201 0.3881171 152170.67 14200 0 -76496.201 0 -76496.201 -0.12372155 152170.7 14300 0 -76496.201 0 -76496.201 0.44924252 152170.67 14400 0 -76496.201 0 -76496.201 0.097117142 152170.69 14500 0 -76496.201 0 -76496.201 0.020284033 152170.7 14600 0 -76496.201 0 -76496.201 0.067546743 152170.69 14700 0 -76496.201 0 -76496.201 -0.0033735021 152170.7 14800 0 -76496.201 0 -76496.201 -0.37664201 152170.72 14900 0 -76496.201 0 -76496.201 -0.0027157152 152170.71 15000 0 -76496.201 0 -76496.201 -0.17495515 152170.72 15100 0 -76496.201 0 -76496.201 0.11404562 152170.71 15200 0 -76496.201 0 -76496.201 0.030730633 152170.71 15300 0 -76496.201 0 -76496.201 -0.072489119 152170.72 15400 0 -76496.201 0 -76496.201 -0.1575716 152170.73 15500 0 -76496.201 0 -76496.201 -2.2724039 152170.84 15600 0 -76496.201 0 -76496.201 -0.017697824 152170.74 15700 0 -76496.201 0 -76496.201 4.3527453 152170.5 15800 0 -76496.201 0 -76496.201 -0.16039339 152170.75 15900 0 -76496.201 0 -76496.201 0.86962033 152170.7 16000 0 -76496.201 0 -76496.201 1.1626528 152170.68 16100 0 -76496.201 0 -76496.201 0.79127105 152170.71 16200 0 -76496.201 0 -76496.201 0.0048031647 152170.76 16300 0 -76496.201 0 -76496.201 -0.11881769 152170.77 16400 0 -76496.201 0 -76496.201 0.1226986 152170.76 16500 0 -76496.202 0 -76496.202 0.051868999 152171.27 16600 0 -76496.202 0 -76496.202 1.0782663 152171.22 16700 0 -76496.202 0 -76496.202 -0.019202947 152171.29 16800 0 -76496.202 0 -76496.202 -0.017007057 152171.29 16900 0 -76496.202 0 -76496.202 0.034121319 152171.28 17000 0 -76496.202 0 -76496.202 -0.00032626849 152171.3 17100 0 -76496.202 0 -76496.202 0.18326396 152171.29 17200 0 -76496.202 0 -76496.202 0.018356096 152171.3 17300 0 -76496.202 0 -76496.202 0.23559517 152171.3 17400 0 -76496.202 0 -76496.202 0.0080688427 152171.31 17500 0 -76496.202 0 -76496.202 -0.0091290268 152171.34 17600 0 -76496.202 0 -76496.202 -0.35019978 152171.35 17700 0 -76496.202 0 -76496.202 -0.086602002 152171.35 17800 0 -76496.202 0 -76496.202 -0.053686719 152171.34 17900 0 -76496.202 0 -76496.202 0.0072753134 152171.34 18000 0 -76496.202 0 -76496.202 0.015578465 152171.34 18100 0 -76496.202 0 -76496.202 -0.0073552246 152171.35 18200 0 -76496.202 0 -76496.202 -0.92226546 152171.39 18300 0 -76496.202 0 -76496.202 0.15723154 152171.34 18400 0 -76496.202 0 -76496.202 -0.034759395 152171.35 18500 0 -76496.202 0 -76496.202 -0.0048754386 152171.35 18600 0 -76496.202 0 -76496.202 0.0051064432 152171.36 18700 0 -76496.202 0 -76496.202 0.16909825 152171.35 18800 0 -76496.202 0 -76496.202 -0.21926084 152171.37 18900 0 -76496.202 0 -76496.202 -0.0090626222 152171.36 19000 0 -76496.202 0 -76496.202 -0.010231548 152171.36 19100 0 -76496.202 0 -76496.202 -0.0058421072 152171.36 19200 0 -76496.202 0 -76496.202 0.16104731 152171.35 19300 0 -76496.202 0 -76496.202 0.27048522 152171.35 19400 0 -76496.202 0 -76496.202 0.48535668 152171.34 19500 0 -76496.202 0 -76496.202 0.003898726 152171.37 19600 0 -76496.202 0 -76496.202 -0.11432482 152171.44 19700 0 -76496.202 0 -76496.202 -0.13034617 152171.44 19800 0 -76496.202 0 -76496.202 -0.013569989 152171.44 19900 0 -76496.202 0 -76496.202 0.0012309272 152171.44 20000 0 -76496.202 0 -76496.202 0.04073265 152171.43 20100 0 -76496.202 0 -76496.202 0.14182076 152171.43 20200 0 -76496.202 0 -76496.202 0.019119183 152171.44 20300 0 -76496.202 0 -76496.202 0.14716304 152171.46 20400 0 -76496.202 0 -76496.202 0.052195023 152171.47 20500 0 -76496.202 0 -76496.202 -0.03425166 152171.48 20600 0 -76496.202 0 -76496.202 -0.50464374 152171.51 20700 0 -76496.202 0 -76496.202 0.71423858 152171.57 20800 0 -76496.202 0 -76496.202 -0.050020475 152171.72 20900 0 -76496.202 0 -76496.202 -0.071199788 152171.72 21000 0 -76496.202 0 -76496.202 -0.43695237 152171.74 21100 0 -76496.202 0 -76496.202 -0.0039418941 152171.71 21200 0 -76496.202 0 -76496.202 0.12071946 152171.71 21300 0 -76496.202 0 -76496.202 -0.065207627 152171.72 21400 0 -76496.202 0 -76496.202 -0.0063701053 152171.71 21500 0 -76496.202 0 -76496.202 -0.046722922 152171.72 21600 0 -76496.202 0 -76496.202 -0.0024233456 152171.71 21700 0 -76496.202 0 -76496.202 0.078941646 152171.71 21800 0 -76496.202 0 -76496.202 -0.016626843 152171.71 21900 0 -76496.202 0 -76496.202 -0.014228631 152171.71 22000 0 -76496.202 0 -76496.202 -0.013998272 152171.71 22100 0 -76496.202 0 -76496.202 -0.087790077 152171.72 22200 0 -76496.202 0 -76496.202 -0.011341814 152171.71 22300 0 -76496.202 0 -76496.202 -0.12755785 152171.72 22400 0 -76496.202 0 -76496.202 -0.0056789263 152171.71 22500 0 -76496.202 0 -76496.202 0.0028140136 152171.71 22600 0 -76496.202 0 -76496.202 -0.028179123 152171.71 22700 0 -76496.202 0 -76496.202 -0.04783981 152171.72 22800 0 -76496.202 0 -76496.202 0.00090605652 152171.71 22900 0 -76496.202 0 -76496.202 0.017314537 152171.71 23000 0 -76496.202 0 -76496.202 0.00083667842 152171.71 23100 0 -76496.202 0 -76496.202 0.0074266005 152171.71 23200 0 -76496.202 0 -76496.202 0.12834161 152171.71 23300 0 -76496.202 0 -76496.202 -0.010859279 152171.71 23400 0 -76496.202 0 -76496.202 -0.01075312 152171.71 23500 0 -76496.202 0 -76496.202 -0.0012000406 152171.71 23600 0 -76496.202 0 -76496.202 0.050629607 152171.71 23700 0 -76496.202 0 -76496.202 -0.046679821 152171.71 23800 0 -76496.202 0 -76496.202 -0.00084893055 152171.71 23900 0 -76496.202 0 -76496.202 0.038679092 152171.71 24000 0 -76496.202 0 -76496.202 0.31767586 152171.69 24100 0 -76496.202 0 -76496.202 0.0056407038 152171.71 24200 0 -76496.202 0 -76496.202 -0.08815857 152171.71 24300 0 -76496.202 0 -76496.202 -0.00087185848 152171.71 24400 0 -76496.202 0 -76496.202 -0.029203876 152171.71 24500 0 -76496.202 0 -76496.202 0.0037461372 152171.71 24600 0 -76496.202 0 -76496.202 0.0063375337 152171.71 24700 0 -76496.202 0 -76496.202 -0.22728217 152171.72 24800 0 -76496.202 0 -76496.202 0.0027596123 152171.71 24900 0 -76496.202 0 -76496.202 0.0014937122 152171.71 25000 0 -76496.202 0 -76496.202 -0.07597504 152171.71 25100 0 -76496.202 0 -76496.202 0.0075304115 152171.71 25200 0 -76496.202 0 -76496.202 -0.0036101096 152171.71 25300 0 -76496.202 0 -76496.202 0.040112381 152171.71 25400 0 -76496.202 0 -76496.202 0.0098858048 152171.71 25500 0 -76496.202 0 -76496.202 -0.013560381 152171.71 25600 0 -76496.202 0 -76496.202 0.010072029 152171.71 25700 0 -76496.202 0 -76496.202 -0.004787369 152171.71 25800 0 -76496.202 0 -76496.202 0.066447386 152171.7 25900 0 -76496.202 0 -76496.202 0.02849879 152171.71 26000 0 -76496.202 0 -76496.202 -0.031616775 152171.71 26100 0 -76496.202 0 -76496.202 -0.0094001726 152171.71 26200 0 -76496.202 0 -76496.202 0.10917342 152171.7 26300 0 -76496.202 0 -76496.202 -0.0061385522 152171.71 26400 0 -76496.202 0 -76496.202 -0.03184371 152171.71 26408 0 -76496.202 0 -76496.202 0.00015291502 152171.71 Loop time of 365.344 on 32 procs for 23563 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.9733652 -76496.2017725 -76496.2017725 Force two-norm initial, final = 359.321 9.84118e-05 Force max component initial, final = 343.238 4.92357e-05 Final line search alpha, max atom move = 1 4.92357e-05 Iterations, force evaluations = 23563 72770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.02 | 262.93 | 287.27 | 163.4 | 71.97 Neigh | 15.851 | 34.556 | 40.888 | 145.0 | 9.46 Comm | 21.75 | 48.814 | 111.08 | 463.7 | 13.36 Output | 0.023467 | 0.023833 | 0.025475 | 0.3 | 0.01 Modify | 0.099246 | 0.12531 | 0.16555 | 5.7 | 0.03 Other | | 18.9 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.88 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 19183 Dangerous builds = 14552 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26408 0 -76496.202 0 -76496.202 0.00015291502 152171.71 26500 0 -76496.202 0 -76496.202 -0.036304839 152171.71 26600 0 -76496.202 0 -76496.202 -0.0037335966 152171.71 26605 0 -76496.202 0 -76496.202 -1.0120507e-05 152171.71 Loop time of 2.17996 on 32 procs for 197 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2017725 -76496.2017725 -76496.2017725 Force two-norm initial, final = 9.84372e-05 8.42304e-05 Force max component initial, final = 4.92916e-05 2.52856e-05 Final line search alpha, max atom move = 1 2.52856e-05 Iterations, force evaluations = 197 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.5853 | 1.7442 | 14.0 | 72.72 Neigh | 0.066261 | 0.14419 | 0.17054 | 9.3 | 6.61 Comm | 0.12168 | 0.28619 | 0.66367 | 36.7 | 13.13 Output | 0.00019979 | 0.00021334 | 0.00022721 | 0.1 | 0.01 Modify | 0.00058365 | 0.00076764 | 0.0010078 | 0.4 | 0.04 Other | | 0.1633 | | | 7.49 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.88 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 80 Dangerous builds = 48 print "GAMMA: $a $b ${ener}" GAMMA: 0 7 -76496.2017724993 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 8*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-8y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76347.06 0 -76347.06 1197.3033 100 0 -76439.209 0 -76439.209 -512.05146 200 0 -76483.206 0 -76483.206 -3906.3094 300 0 -76492.863 0 -76492.863 -2378.1797 400 0 -76495.267 0 -76495.267 258.13523 500 0 -76496.197 0 -76496.197 372.53355 600 0 -76496.417 0 -76496.417 806.94081 700 0 -76496.42 0 -76496.42 802.97678 800 0 -76496.424 0 -76496.424 804.6033 900 0 -76496.446 0 -76496.446 794.65573 1000 0 -76496.451 0 -76496.451 796.60281 1100 0 -76496.456 0 -76496.456 803.70571 1200 0 -76496.466 0 -76496.466 822.96068 1300 0 -76496.466 0 -76496.466 823.0693 1400 0 -76496.466 0 -76496.466 821.62856 1500 0 -76496.466 0 -76496.466 821.61728 1600 0 -76496.466 0 -76496.466 821.61728 1700 0 -76496.466 0 -76496.466 821.61728 1800 0 -76496.466 0 -76496.466 821.61728 1900 0 -76496.466 0 -76496.466 821.61728 2000 0 -76496.466 0 -76496.466 821.61728 2100 0 -76496.466 0 -76496.466 821.61728 2200 0 -76496.466 0 -76496.466 824.43722 2300 0 -76496.467 0 -76496.467 819.73567 2400 0 -76496.467 0 -76496.467 819.8682 2500 0 -76496.467 0 -76496.467 819.62424 2600 0 -76496.467 0 -76496.467 819.26089 2700 0 -76496.467 0 -76496.467 818.80806 2800 0 -76496.467 0 -76496.467 818.76474 2900 0 -76496.467 0 -76496.467 818.67852 3000 0 -76496.467 0 -76496.467 818.14498 3100 0 -76496.467 0 -76496.467 818.25146 3200 0 -76496.467 0 -76496.467 818.16621 3300 0 -76496.467 0 -76496.467 818.14788 3400 0 -76496.467 0 -76496.467 818.09266 3500 0 -76496.467 0 -76496.467 818.08764 3600 0 -76496.467 0 -76496.467 818.05826 3700 0 -76496.467 0 -76496.467 818.00376 3800 0 -76496.467 0 -76496.467 818.07896 3900 0 -76496.467 0 -76496.467 817.9787 4000 0 -76496.467 0 -76496.467 818.01673 4100 0 -76496.467 0 -76496.467 818.00477 4200 0 -76496.467 0 -76496.467 818.02046 4300 0 -76496.467 0 -76496.467 817.99999 4400 0 -76496.467 0 -76496.467 818.00419 4500 0 -76496.467 0 -76496.467 817.96903 4600 0 -76496.467 0 -76496.467 817.9802 4644 0 -76496.467 0 -76496.467 817.9896 Loop time of 100.144 on 32 procs for 4644 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76347.0601176 -76496.4673147 -76496.4673147 Force two-norm initial, final = 77.7334 8.67396e-05 Force max component initial, final = 7.34532 1.18771e-05 Final line search alpha, max atom move = 1 1.18771e-05 Iterations, force evaluations = 4644 23304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.278 | 82.22 | 91.856 | 124.5 | 82.10 Neigh | 0.0033143 | 0.0073584 | 0.0088689 | 2.2 | 0.01 Comm | 5.8876 | 14.611 | 34.357 | 267.6 | 14.59 Output | 0.0044942 | 0.0045985 | 0.0049305 | 0.1 | 0.00 Modify | 0.032607 | 0.048962 | 0.073093 | 4.9 | 0.05 Other | | 3.253 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2515 ave 2932 max 1588 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.7 ave 39733 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090423 Ave neighs/atom = 126.206 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4644 0 -76496.467 0 -76496.467 817.9896 4645 0 -76496.467 0 -76496.467 817.99199 Loop time of 0.0276306 on 32 procs for 1 steps with 8640 atoms 47.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4673147 -76496.4673147 -76496.4673147 Force two-norm initial, final = 8.67396e-05 8.45756e-05 Force max component initial, final = 1.18771e-05 1.31202e-05 Final line search alpha, max atom move = 1 1.31202e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079429 | 0.011216 | 0.012501 | 1.5 | 40.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079918 | 0.0019906 | 0.00491 | 3.3 | 7.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.0648e-06 | 1.1206e-05 | 0.1 | 0.02 Other | | 0.01442 | | | 52.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.75 ave 2932 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39766 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4645 0 -76496.467 0 -76496.467 817.99199 152119.73 4700 0 -76496.676 0 -76496.676 24.760037 152164.09 4800 0 -76496.677 0 -76496.677 10.487819 152164.78 4900 0 -76496.677 0 -76496.677 -3.6612263 152166.13 5000 0 -76496.677 0 -76496.677 5.0548378 152165.07 5100 0 -76496.677 0 -76496.677 -0.40624743 152165.4 5200 0 -76496.678 0 -76496.678 0.41069707 152165.38 5300 0 -76496.678 0 -76496.678 -3.7565401 152165.62 5400 0 -76496.678 0 -76496.678 1.6780802 152165.35 5500 0 -76496.678 0 -76496.678 0.62304898 152165.42 5600 0 -76496.678 0 -76496.678 -0.92843334 152165.52 5700 0 -76496.678 0 -76496.678 0.18724186 152165.6 5800 0 -76496.679 0 -76496.679 -0.44504321 152165.77 5900 0 -76496.679 0 -76496.679 -0.089431414 152165.87 6000 0 -76496.679 0 -76496.679 -0.34589023 152165.91 6100 0 -76496.679 0 -76496.679 5.047618 152165.59 6200 0 -76496.679 0 -76496.679 0.21897937 152165.83 6300 0 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procs for 16449 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.4673147 -76496.6820142 -76496.6820142 Force two-norm initial, final = 353.925 0.0077345 Force max component initial, final = 337.991 0.00707332 Final line search alpha, max atom move = 0.000225067 1.59197e-06 Iterations, force evaluations = 16449 52292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.37 | 188.79 | 206.75 | 137.1 | 71.07 Neigh | 12.291 | 26.81 | 31.996 | 127.7 | 10.09 Comm | 15.836 | 35.729 | 80.05 | 386.1 | 13.45 Output | 0.016342 | 0.016576 | 0.017875 | 0.2 | 0.01 Modify | 0.071723 | 0.095957 | 0.12219 | 5.1 | 0.04 Other | | 14.21 | | | 5.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.5 ave 2932 max 1578 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 14899 Dangerous builds = 11346 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21094 0 -76496.682 0 -76496.682 0.010584349 152166.69 21100 0 -76496.682 0 -76496.682 -0.032752098 152166.69 21200 0 -76496.682 0 -76496.682 -0.040520482 152166.69 21300 0 -76496.682 0 -76496.682 0.00037852367 152166.69 21400 0 -76496.682 0 -76496.682 -0.0038989024 152166.69 21500 0 -76496.682 0 -76496.682 -0.0025913031 152166.69 21600 0 -76496.682 0 -76496.682 -0.021068957 152166.69 21700 0 -76496.682 0 -76496.682 -0.00012516914 152166.69 21800 0 -76496.682 0 -76496.682 0.029951148 152166.69 21900 0 -76496.682 0 -76496.682 0.0050503904 152166.69 22000 0 -76496.682 0 -76496.682 -0.028164989 152166.69 22100 0 -76496.682 0 -76496.682 -0.0068368588 152166.69 22200 0 -76496.682 0 -76496.682 -0.0112244 152166.69 22300 0 -76496.682 0 -76496.682 0.0088978793 152166.69 22400 0 -76496.682 0 -76496.682 -0.44119812 152166.71 22500 0 -76496.682 0 -76496.682 -0.027212023 152166.69 22600 0 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33500 0 -76496.682 0 -76496.682 0.0063636497 152166.69 33600 0 -76496.682 0 -76496.682 0.053896944 152166.69 33700 0 -76496.682 0 -76496.682 0.016944898 152166.69 33800 0 -76496.682 0 -76496.682 -0.00039539042 152166.69 33900 0 -76496.682 0 -76496.682 0.0020959733 152166.69 34000 0 -76496.682 0 -76496.682 -0.43917552 152166.71 34100 0 -76496.682 0 -76496.682 0.00032696064 152166.69 34200 0 -76496.682 0 -76496.682 0.0092627815 152166.69 34300 0 -76496.682 0 -76496.682 0.034120343 152166.69 34400 0 -76496.682 0 -76496.682 -0.0096891476 152166.69 34500 0 -76496.682 0 -76496.682 0.0015274823 152166.69 34600 0 -76496.682 0 -76496.682 0.030493535 152166.69 34700 0 -76496.682 0 -76496.682 0.072286006 152166.69 34800 0 -76496.682 0 -76496.682 0.0024391319 152166.69 34900 0 -76496.682 0 -76496.682 0.00019613636 152166.69 35000 0 -76496.682 0 -76496.682 0.0032079609 152166.69 35100 0 -76496.682 0 -76496.682 -0.0021088836 152166.69 35200 0 -76496.682 0 -76496.682 -0.0013035616 152166.69 35300 0 -76496.682 0 -76496.682 0.045303039 152166.69 35400 0 -76496.682 0 -76496.682 0.0094613946 152166.69 35407 0 -76496.682 0 -76496.682 2.3363057e-05 152166.69 Loop time of 178.388 on 32 procs for 14313 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6820142 -76496.6820152 -76496.6820152 Force two-norm initial, final = 0.00774122 9.93978e-05 Force max component initial, final = 0.00708099 2.42048e-05 Final line search alpha, max atom move = 1 2.42048e-05 Iterations, force evaluations = 14313 36971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.21 | 131.99 | 146.04 | 130.4 | 73.99 Neigh | 5.3813 | 11.748 | 14.023 | 84.5 | 6.59 Comm | 10.439 | 24.396 | 55.294 | 327.6 | 13.68 Output | 0.015531 | 0.015705 | 0.016737 | 0.2 | 0.01 Modify | 0.049095 | 0.064441 | 0.083738 | 4.2 | 0.04 Other | | 10.18 | | | 5.71 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.5 ave 2932 max 1578 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 6526 Dangerous builds = 4225 print "GAMMA: $a $b ${ener}" GAMMA: 0 8 -76496.682015185 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 9*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 0.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-9y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76330.566 0 -76330.566 1640.8304 100 0 -76456.461 0 -76456.461 -2269.3757 200 0 -76491.155 0 -76491.155 -3907.1569 300 0 -76494.708 0 -76494.708 500.42051 400 0 -76496.519 0 -76496.519 255.39982 500 0 -76496.797 0 -76496.797 622.37478 600 0 -76496.81 0 -76496.81 623.16706 700 0 -76496.821 0 -76496.821 645.08854 800 0 -76496.903 0 -76496.903 826.19524 900 0 -76496.91 0 -76496.91 821.83374 1000 0 -76496.922 0 -76496.922 811.94394 1100 0 -76496.924 0 -76496.924 814.42089 1200 0 -76496.927 0 -76496.927 814.34642 1300 0 -76496.927 0 -76496.927 814.34642 1400 0 -76496.927 0 -76496.927 814.34642 1500 0 -76496.927 0 -76496.927 814.34642 1600 0 -76496.927 0 -76496.927 814.34642 1700 0 -76496.927 0 -76496.927 814.34642 1800 0 -76496.927 0 -76496.927 814.34642 1900 0 -76496.927 0 -76496.927 814.34642 2000 0 -76496.927 0 -76496.927 814.34642 2100 0 -76496.927 0 -76496.927 814.34642 2200 0 -76496.927 0 -76496.927 814.34642 2300 0 -76496.927 0 -76496.927 814.34642 2400 0 -76496.927 0 -76496.927 814.34642 2500 0 -76496.927 0 -76496.927 814.34642 2600 0 -76496.927 0 -76496.927 814.34642 2700 0 -76496.927 0 -76496.927 814.34642 2800 0 -76496.927 0 -76496.927 814.34642 2900 0 -76496.927 0 -76496.927 814.34642 3000 0 -76496.927 0 -76496.927 814.34642 3100 0 -76496.927 0 -76496.927 814.34642 3200 0 -76496.927 0 -76496.927 814.34642 3300 0 -76496.927 0 -76496.927 814.34642 3400 0 -76496.927 0 -76496.927 814.34642 3500 0 -76496.927 0 -76496.927 814.34642 3600 0 -76496.927 0 -76496.927 814.34642 3700 0 -76496.927 0 -76496.927 814.34642 3800 0 -76496.927 0 -76496.927 814.34642 3900 0 -76496.927 0 -76496.927 814.34642 4000 0 -76496.927 0 -76496.927 814.34642 4100 0 -76496.927 0 -76496.927 814.34642 4200 0 -76496.927 0 -76496.927 814.34642 4300 0 -76496.927 0 -76496.927 814.34642 4400 0 -76496.927 0 -76496.927 814.34642 4500 0 -76496.927 0 -76496.927 814.34642 4600 0 -76496.927 0 -76496.927 814.34642 4700 0 -76496.927 0 -76496.927 814.34642 4800 0 -76496.927 0 -76496.927 814.34642 4900 0 -76496.927 0 -76496.927 814.34642 5000 0 -76496.927 0 -76496.927 814.34642 5100 0 -76496.927 0 -76496.927 814.34642 5200 0 -76496.927 0 -76496.927 814.34642 5300 0 -76496.927 0 -76496.927 814.34642 5400 0 -76496.927 0 -76496.927 814.34642 5500 0 -76496.927 0 -76496.927 814.34642 5600 0 -76496.927 0 -76496.927 814.34642 5700 0 -76496.927 0 -76496.927 814.34642 5800 0 -76496.927 0 -76496.927 814.34642 5900 0 -76496.927 0 -76496.927 814.34642 6000 0 -76496.927 0 -76496.927 814.34642 6100 0 -76496.927 0 -76496.927 814.34642 6200 0 -76496.927 0 -76496.927 814.34642 6300 0 -76496.927 0 -76496.927 814.34642 6400 0 -76496.927 0 -76496.927 814.34642 6500 0 -76496.927 0 -76496.927 814.34642 6600 0 -76496.927 0 -76496.927 814.34642 6700 0 -76496.927 0 -76496.927 814.34642 6800 0 -76496.927 0 -76496.927 814.34642 6900 0 -76496.927 0 -76496.927 814.34642 7000 0 -76496.927 0 -76496.927 814.34642 7100 0 -76496.927 0 -76496.927 814.34642 7200 0 -76496.927 0 -76496.927 814.34642 7300 0 -76496.927 0 -76496.927 814.34642 7400 0 -76496.927 0 -76496.927 814.34642 7500 0 -76496.927 0 -76496.927 814.34642 7600 0 -76496.927 0 -76496.927 814.34642 7700 0 -76496.927 0 -76496.927 814.34642 7800 0 -76496.927 0 -76496.927 814.34642 7900 0 -76496.927 0 -76496.927 814.34642 8000 0 -76496.927 0 -76496.927 814.34642 8100 0 -76496.927 0 -76496.927 814.34642 8200 0 -76496.927 0 -76496.927 814.34642 8300 0 -76496.927 0 -76496.927 814.34642 8400 0 -76496.927 0 -76496.927 814.34642 8500 0 -76496.927 0 -76496.927 814.34642 8600 0 -76496.927 0 -76496.927 814.34642 8700 0 -76496.927 0 -76496.927 814.34642 8800 0 -76496.927 0 -76496.927 814.34642 8900 0 -76496.927 0 -76496.927 814.34642 9000 0 -76496.927 0 -76496.927 814.34642 9100 0 -76496.927 0 -76496.927 814.34642 9200 0 -76496.927 0 -76496.927 814.34642 9300 0 -76496.927 0 -76496.927 814.34642 9400 0 -76496.927 0 -76496.927 814.34642 9500 0 -76496.927 0 -76496.927 814.34642 9600 0 -76496.927 0 -76496.927 814.34642 9700 0 -76496.927 0 -76496.927 814.34642 9800 0 -76496.927 0 -76496.927 814.34642 9900 0 -76496.927 0 -76496.927 814.34642 10000 0 -76496.927 0 -76496.927 814.34642 10100 0 -76496.927 0 -76496.927 814.34642 10200 0 -76496.927 0 -76496.927 814.34642 10300 0 -76496.927 0 -76496.927 814.34642 10400 0 -76496.927 0 -76496.927 814.34642 10500 0 -76496.927 0 -76496.927 814.34642 10600 0 -76496.927 0 -76496.927 814.34642 10700 0 -76496.927 0 -76496.927 814.34642 10800 0 -76496.927 0 -76496.927 814.34642 10900 0 -76496.927 0 -76496.927 814.34642 11000 0 -76496.927 0 -76496.927 814.34642 11100 0 -76496.927 0 -76496.927 814.34642 11200 0 -76496.927 0 -76496.927 814.34642 11300 0 -76496.927 0 -76496.927 814.34642 11400 0 -76496.927 0 -76496.927 814.34642 11500 0 -76496.927 0 -76496.927 814.34642 11600 0 -76496.927 0 -76496.927 814.34642 11700 0 -76496.927 0 -76496.927 814.34642 11779 0 -76496.927 0 -76496.927 814.34642 Loop time of 430.088 on 32 procs for 11779 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76330.5655839 -76496.9269919 -76496.9269919 Force two-norm initial, final = 94.1558 0.0530347 Force max component initial, final = 8.58292 0.0175481 Final line search alpha, max atom move = 0.00890411 0.00015625 Iterations, force evaluations = 11779 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254 | 352.66 | 395.73 | 257.6 | 82.00 Neigh | 0.0033081 | 0.0073034 | 0.0088568 | 2.2 | 0.00 Comm | 24.79 | 63.229 | 146.7 | 545.1 | 14.70 Output | 0.0113 | 0.011744 | 0.012777 | 0.3 | 0.00 Modify | 0.14278 | 0.21456 | 0.30853 | 10.4 | 0.05 Other | | 13.97 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34073.5 ave 39741 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090353 Ave neighs/atom = 126.198 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11779 0 -76496.927 0 -76496.927 814.34642 11800 0 -76496.927 0 -76496.927 814.34642 11900 0 -76496.927 0 -76496.927 814.34642 12000 0 -76496.927 0 -76496.927 814.34642 12100 0 -76496.927 0 -76496.927 814.34642 12200 0 -76496.927 0 -76496.927 814.34642 12300 0 -76496.927 0 -76496.927 814.34642 12400 0 -76496.927 0 -76496.927 814.34642 12500 0 -76496.927 0 -76496.927 814.34642 12600 0 -76496.927 0 -76496.927 814.34642 12700 0 -76496.927 0 -76496.927 814.34642 12800 0 -76496.927 0 -76496.927 814.34642 12900 0 -76496.927 0 -76496.927 814.34642 13000 0 -76496.927 0 -76496.927 814.34642 13100 0 -76496.927 0 -76496.927 814.34642 13200 0 -76496.927 0 -76496.927 814.34642 13300 0 -76496.927 0 -76496.927 814.34642 13400 0 -76496.927 0 -76496.927 814.34642 13500 0 -76496.927 0 -76496.927 814.34642 13600 0 -76496.927 0 -76496.927 814.34642 13700 0 -76496.927 0 -76496.927 814.34642 13800 0 -76496.927 0 -76496.927 814.34642 13900 0 -76496.927 0 -76496.927 814.34642 14000 0 -76496.927 0 -76496.927 814.34642 14100 0 -76496.927 0 -76496.927 814.34642 14200 0 -76496.927 0 -76496.927 814.34642 14300 0 -76496.927 0 -76496.927 814.34642 14400 0 -76496.927 0 -76496.927 814.34642 14500 0 -76496.927 0 -76496.927 814.34642 14600 0 -76496.927 0 -76496.927 814.34642 14700 0 -76496.927 0 -76496.927 814.34642 14800 0 -76496.927 0 -76496.927 814.34642 14900 0 -76496.927 0 -76496.927 814.34642 15000 0 -76496.927 0 -76496.927 814.34642 15100 0 -76496.927 0 -76496.927 814.34642 15200 0 -76496.927 0 -76496.927 814.34642 15300 0 -76496.927 0 -76496.927 814.34642 15400 0 -76496.927 0 -76496.927 814.34642 15500 0 -76496.927 0 -76496.927 814.34642 15600 0 -76496.927 0 -76496.927 814.34642 15700 0 -76496.927 0 -76496.927 814.34642 15800 0 -76496.927 0 -76496.927 814.34642 15900 0 -76496.927 0 -76496.927 814.34642 16000 0 -76496.927 0 -76496.927 814.34642 16100 0 -76496.927 0 -76496.927 814.34642 16200 0 -76496.927 0 -76496.927 814.34642 16300 0 -76496.927 0 -76496.927 814.34642 16400 0 -76496.927 0 -76496.927 814.34642 16500 0 -76496.927 0 -76496.927 814.34642 16600 0 -76496.927 0 -76496.927 814.34642 16700 0 -76496.927 0 -76496.927 814.34642 16800 0 -76496.927 0 -76496.927 814.34642 16900 0 -76496.927 0 -76496.927 814.34642 17000 0 -76496.927 0 -76496.927 814.34642 17100 0 -76496.927 0 -76496.927 814.34642 17200 0 -76496.927 0 -76496.927 814.34642 17300 0 -76496.927 0 -76496.927 814.34642 17400 0 -76496.927 0 -76496.927 814.34642 17500 0 -76496.927 0 -76496.927 814.34642 17600 0 -76496.927 0 -76496.927 814.34642 17700 0 -76496.927 0 -76496.927 814.34642 17800 0 -76496.927 0 -76496.927 814.34642 17900 0 -76496.927 0 -76496.927 814.34642 18000 0 -76496.927 0 -76496.927 814.34642 18100 0 -76496.927 0 -76496.927 814.34642 18200 0 -76496.927 0 -76496.927 814.34642 18300 0 -76496.927 0 -76496.927 814.34642 18400 0 -76496.927 0 -76496.927 814.34642 18500 0 -76496.927 0 -76496.927 814.34642 18600 0 -76496.927 0 -76496.927 814.34642 18700 0 -76496.927 0 -76496.927 814.34642 18800 0 -76496.927 0 -76496.927 814.34642 18900 0 -76496.927 0 -76496.927 814.34642 19000 0 -76496.927 0 -76496.927 814.34642 19100 0 -76496.927 0 -76496.927 814.34642 19200 0 -76496.927 0 -76496.927 814.34642 19300 0 -76496.927 0 -76496.927 814.34642 19400 0 -76496.927 0 -76496.927 814.34642 19500 0 -76496.927 0 -76496.927 814.34642 19600 0 -76496.927 0 -76496.927 814.34642 19700 0 -76496.927 0 -76496.927 814.34642 19800 0 -76496.927 0 -76496.927 814.34642 19900 0 -76496.927 0 -76496.927 814.34642 20000 0 -76496.927 0 -76496.927 814.34642 20100 0 -76496.927 0 -76496.927 814.34642 20200 0 -76496.927 0 -76496.927 814.34642 20300 0 -76496.927 0 -76496.927 814.34642 20400 0 -76496.927 0 -76496.927 814.34642 20500 0 -76496.927 0 -76496.927 814.34642 20600 0 -76496.927 0 -76496.927 814.34642 20700 0 -76496.927 0 -76496.927 814.34642 20800 0 -76496.927 0 -76496.927 814.34642 20900 0 -76496.927 0 -76496.927 814.34642 21000 0 -76496.927 0 -76496.927 814.34642 21100 0 -76496.927 0 -76496.927 814.34642 21200 0 -76496.927 0 -76496.927 814.34642 21300 0 -76496.927 0 -76496.927 814.34642 21400 0 -76496.927 0 -76496.927 814.34642 21500 0 -76496.927 0 -76496.927 814.34642 21600 0 -76496.927 0 -76496.927 814.34642 21700 0 -76496.927 0 -76496.927 814.34642 21800 0 -76496.927 0 -76496.927 814.34642 21900 0 -76496.927 0 -76496.927 814.34642 22000 0 -76496.927 0 -76496.927 814.34642 22100 0 -76496.927 0 -76496.927 814.34642 22200 0 -76496.927 0 -76496.927 814.34642 22300 0 -76496.927 0 -76496.927 814.34642 22400 0 -76496.927 0 -76496.927 814.34642 22500 0 -76496.927 0 -76496.927 814.34642 22600 0 -76496.927 0 -76496.927 814.34642 22700 0 -76496.927 0 -76496.927 814.34642 22800 0 -76496.927 0 -76496.927 814.34642 22891 0 -76496.927 0 -76496.927 814.34642 Loop time of 423.945 on 32 procs for 11112 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76496.9269919 -76496.9269919 -76496.9269919 Force two-norm initial, final = 0.0530347 0.0530347 Force max component initial, final = 0.0175481 0.0175481 Final line search alpha, max atom move = 0.00890411 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.39 | 348.67 | 389.84 | 254.1 | 82.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 25.345 | 61.748 | 145.57 | 553.2 | 14.57 Output | 0.011096 | 0.011359 | 0.012223 | 0.2 | 0.00 Modify | 0.13412 | 0.17793 | 0.22939 | 6.0 | 0.04 Other | | 13.34 | | | 3.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2501.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.2 ave 39743 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090405 Ave neighs/atom = 126.204 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22891 0 -76496.927 0 -76496.927 814.34642 152119.73 22900 0 -76497.135 0 -76497.135 -2.1591093 152165.11 23000 0 -76497.138 0 -76497.138 -1.5456818 152165.19 23100 0 -76497.138 0 -76497.138 0.51765109 152165.11 23200 0 -76497.138 0 -76497.138 1.5920564 152165.05 23300 0 -76497.139 0 -76497.139 3.2870006 152165.13 23400 0 -76497.139 0 -76497.139 -0.1232957 152165.32 23500 0 -76497.139 0 -76497.139 -0.9611457 152165.37 23600 0 -76497.139 0 -76497.139 -2.4544534 152165.45 23700 0 -76497.139 0 -76497.139 -1.7366851 152165.42 23800 0 -76497.139 0 -76497.139 -0.10317337 152165.33 23900 0 -76497.139 0 -76497.139 -0.35924868 152165.35 24000 0 -76497.139 0 -76497.139 0.27498973 152165.32 24100 0 -76497.139 0 -76497.139 -2.0156189 152165.49 24200 0 -76497.139 0 -76497.139 2.7908684 152165.3 24300 0 -76497.139 0 -76497.139 -0.86626843 152165.54 24400 0 -76497.139 0 -76497.139 0.021952226 152165.51 24500 0 -76497.139 0 -76497.139 -3.3059169 152165.72 24600 0 -76497.139 0 -76497.139 -0.0018165491 152165.61 24700 0 -76497.139 0 -76497.139 -0.080059259 152165.62 24800 0 -76497.139 0 -76497.139 0.016004876 152165.62 24900 0 -76497.139 0 -76497.139 -0.031558687 152165.62 25000 0 -76497.139 0 -76497.139 -0.030762225 152165.65 25100 0 -76497.139 0 -76497.139 -2.2974186 152165.78 25200 0 -76497.139 0 -76497.139 -0.81362933 152165.7 25300 0 -76497.139 0 -76497.139 -0.63869389 152165.69 25400 0 -76497.14 0 -76497.14 0.87344797 152165.65 25500 0 -76497.14 0 -76497.14 -0.8269538 152165.74 25600 0 -76497.14 0 -76497.14 -0.028490032 152165.82 25700 0 -76497.14 0 -76497.14 -0.29540759 152165.83 25800 0 -76497.14 0 -76497.14 0.063126153 152165.81 25900 0 -76497.14 0 -76497.14 0.12946322 152165.79 26000 0 -76497.14 0 -76497.14 0.23622445 152165.8 26100 0 -76497.14 0 -76497.14 -0.75520526 152165.85 26200 0 -76497.14 0 -76497.14 -0.0007559745 152165.81 26300 0 -76497.14 0 -76497.14 0.036574792 152165.81 26400 0 -76497.14 0 -76497.14 -0.084468378 152165.81 26500 0 -76497.14 0 -76497.14 0.1416546 152165.8 26600 0 -76497.14 0 -76497.14 -0.15753196 152165.82 26700 0 -76497.14 0 -76497.14 0.19404389 152165.8 26800 0 -76497.14 0 -76497.14 3.0438278 152165.66 26900 0 -76497.14 0 -76497.14 0.0001726064 152165.81 27000 0 -76497.14 0 -76497.14 0.26356592 152165.8 27100 0 -76497.14 0 -76497.14 0.45281978 152165.79 27200 0 -76497.14 0 -76497.14 0.068004472 152165.81 27300 0 -76497.14 0 -76497.14 0.17836376 152165.8 27400 0 -76497.14 0 -76497.14 0.048504814 152165.81 27500 0 -76497.14 0 -76497.14 0.064144855 152165.81 27600 0 -76497.14 0 -76497.14 0.11488583 152165.81 27700 0 -76497.14 0 -76497.14 0.34218909 152165.79 27800 0 -76497.14 0 -76497.14 0.018099853 152165.81 27900 0 -76497.14 0 -76497.14 0.099749158 152165.81 28000 0 -76497.14 0 -76497.14 0.15342079 152165.81 28100 0 -76497.14 0 -76497.14 0.088927885 152165.81 28200 0 -76497.14 0 -76497.14 0.14893248 152165.81 28300 0 -76497.14 0 -76497.14 0.04793667 152165.81 28400 0 -76497.14 0 -76497.14 0.059852426 152165.81 28500 0 -76497.14 0 -76497.14 0.067466569 152165.81 28600 0 -76497.14 0 -76497.14 0.10340277 152165.81 28700 0 -76497.14 0 -76497.14 0.31314992 152165.8 28800 0 -76497.14 0 -76497.14 0.071388084 152165.81 28900 0 -76497.14 0 -76497.14 0.038928098 152165.81 29000 0 -76497.14 0 -76497.14 0.082541447 152165.81 29100 0 -76497.14 0 -76497.14 0.23666734 152165.8 29200 0 -76497.14 0 -76497.14 0.08950864 152165.81 29300 0 -76497.14 0 -76497.14 0.23522846 152165.8 29400 0 -76497.14 0 -76497.14 0.04386242 152165.81 29500 0 -76497.14 0 -76497.14 0.22946459 152165.8 29600 0 -76497.14 0 -76497.14 0.066412253 152165.81 29700 0 -76497.14 0 -76497.14 0.16261637 152165.81 29800 0 -76497.14 0 -76497.14 0.22558629 152165.8 29900 0 -76497.14 0 -76497.14 0.15363427 152165.81 30000 0 -76497.14 0 -76497.14 0.077390026 152165.81 30100 0 -76497.14 0 -76497.14 0.14007706 152165.81 30200 0 -76497.14 0 -76497.14 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34100 0 -76497.14 0 -76497.14 -0.0072039142 152165.82 34200 0 -76497.14 0 -76497.14 -0.093106782 152165.83 34300 0 -76497.14 0 -76497.14 0.029037002 152165.82 34400 0 -76497.14 0 -76497.14 0.096724032 152165.82 34500 0 -76497.14 0 -76497.14 -0.0049457302 152165.82 34600 0 -76497.14 0 -76497.14 -0.022244492 152165.82 34700 0 -76497.14 0 -76497.14 -0.38034675 152165.84 34800 0 -76497.14 0 -76497.14 0.033300062 152165.82 34900 0 -76497.14 0 -76497.14 0.035169668 152165.82 35000 0 -76497.14 0 -76497.14 -0.15231997 152165.83 35100 0 -76497.14 0 -76497.14 0.012950743 152165.82 35200 0 -76497.14 0 -76497.14 0.0052119647 152165.82 35300 0 -76497.14 0 -76497.14 0.11048634 152165.81 35400 0 -76497.14 0 -76497.14 0.013640536 152165.82 35500 0 -76497.14 0 -76497.14 0.002733702 152165.82 35600 0 -76497.14 0 -76497.14 -0.0023037093 152165.82 35700 0 -76497.14 0 -76497.14 -0.022428216 152165.82 35800 0 -76497.14 0 -76497.14 -0.0051902836 152165.82 35900 0 -76497.14 0 -76497.14 -0.35253393 152165.84 36000 0 -76497.14 0 -76497.14 -0.44777312 152165.84 36100 0 -76497.14 0 -76497.14 0.25526504 152165.81 36200 0 -76497.14 0 -76497.14 0.00018810432 152165.82 36300 0 -76497.14 0 -76497.14 0.19499494 152165.81 36400 0 -76497.14 0 -76497.14 -0.023009805 152165.82 36500 0 -76497.14 0 -76497.14 -0.026532015 152165.82 36600 0 -76497.14 0 -76497.14 0.00013189049 152165.82 36700 0 -76497.14 0 -76497.14 0.0021681339 152165.82 36800 0 -76497.14 0 -76497.14 -0.0084595047 152165.82 36900 0 -76497.14 0 -76497.14 0.0070749694 152165.82 37000 0 -76497.14 0 -76497.14 0.023240484 152165.82 37100 0 -76497.14 0 -76497.14 -0.34299464 152165.84 37200 0 -76497.14 0 -76497.14 -0.021294854 152165.82 37300 0 -76497.14 0 -76497.14 0.021019801 152165.82 37400 0 -76497.14 0 -76497.14 0.0038681787 152165.82 37500 0 -76497.14 0 -76497.14 -0.15638698 152165.83 37600 0 -76497.14 0 -76497.14 -0.56286742 152165.85 37700 0 -76497.14 0 -76497.14 -0.023082723 152165.82 37800 0 -76497.14 0 -76497.14 0.032067655 152165.82 37900 0 -76497.14 0 -76497.14 0.19200099 152165.81 38000 0 -76497.14 0 -76497.14 0.0090162928 152165.82 38100 0 -76497.14 0 -76497.14 0.053917216 152165.82 38200 0 -76497.14 0 -76497.14 0.056765142 152165.82 38300 0 -76497.14 0 -76497.14 0.028621251 152165.82 38400 0 -76497.14 0 -76497.14 0.59451073 152165.79 38500 0 -76497.14 0 -76497.14 1.3254136 152165.75 38600 0 -76497.14 0 -76497.14 0.63953211 152165.79 38700 0 -76497.14 0 -76497.14 0.23505171 152165.81 38800 0 -76497.14 0 -76497.14 0.24014712 152165.81 38900 0 -76497.14 0 -76497.14 0.030743167 152165.82 39000 0 -76497.14 0 -76497.14 0.00031963056 152165.83 39100 0 -76497.14 0 -76497.14 -0.22631591 152165.84 39200 0 -76497.14 0 -76497.14 -0.069510076 152165.84 39300 0 -76497.14 0 -76497.14 -0.08421733 152165.83 39400 0 -76497.14 0 -76497.14 -0.00051368512 152165.82 39500 0 -76497.14 0 -76497.14 -0.19001012 152165.83 39600 0 -76497.14 0 -76497.14 -0.022001538 152165.82 39700 0 -76497.14 0 -76497.14 -0.080945594 152165.83 39800 0 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-76497.14 0 -76497.14 0.020145245 152165.82 43700 0 -76497.14 0 -76497.14 -0.0041950967 152165.82 43800 0 -76497.14 0 -76497.14 0.021069758 152165.82 43900 0 -76497.14 0 -76497.14 -0.050556401 152165.83 44000 0 -76497.14 0 -76497.14 -0.049512143 152165.83 44100 0 -76497.14 0 -76497.14 0.04136636 152165.82 44106 0 -76497.14 0 -76497.14 -0.093978612 152165.83 Loop time of 308.564 on 32 procs for 21215 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.9269919 -76497.1399624 -76497.1399624 Force two-norm initial, final = 354.693 0.0740777 Force max component initial, final = 338.478 0.0627825 Final line search alpha, max atom move = 2.09357e-05 1.3144e-06 Iterations, force evaluations = 21215 57586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.46 | 210.33 | 228.17 | 122.6 | 68.16 Neigh | 19.203 | 41.601 | 49.747 | 160.1 | 13.48 Comm | 18.588 | 40.609 | 89.632 | 397.3 | 13.16 Output | 0.020961 | 0.021478 | 0.02311 | 0.3 | 0.01 Modify | 0.077703 | 0.105 | 0.13678 | 5.1 | 0.03 Other | | 15.9 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34074.1 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090372 Ave neighs/atom = 126.2 Neighbor list builds = 23158 Dangerous builds = 19839 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44106 0 -76497.14 0 -76497.14 -0.093978612 152165.83 44200 0 -76497.14 0 -76497.14 -0.0065519325 152165.82 44300 0 -76497.14 0 -76497.14 -0.017470188 152165.82 44400 0 -76497.14 0 -76497.14 0.0031418137 152165.82 44500 0 -76497.14 0 -76497.14 0.0018681151 152165.82 44600 0 -76497.14 0 -76497.14 0.0086069446 152165.82 44700 0 -76497.14 0 -76497.14 -0.0008548379 152165.82 44800 0 -76497.14 0 -76497.14 -0.0060363166 152165.82 44848 0 -76497.14 0 -76497.14 -0.03492911 152165.83 Loop time of 10.6857 on 32 procs for 742 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.1399624 -76497.1399631 -76497.1399631 Force two-norm initial, final = 0.0740427 0.022473 Force max component initial, final = 0.0627452 0.0184978 Final line search alpha, max atom move = 7.89788e-05 1.46094e-06 Iterations, force evaluations = 742 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0842 | 7.8405 | 8.6421 | 30.6 | 73.37 Neigh | 0.37658 | 0.81648 | 0.97657 | 22.5 | 7.64 Comm | 0.61087 | 1.4504 | 3.2862 | 79.7 | 13.57 Output | 0.00067186 | 0.00069527 | 0.0007534 | 0.1 | 0.01 Modify | 0.0029647 | 0.0041013 | 0.0053589 | 1.2 | 0.04 Other | | 0.5735 | | | 5.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34074.1 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090372 Ave neighs/atom = 126.2 Neighbor list builds = 454 Dangerous builds = 312 print "GAMMA: $a $b ${ener}" GAMMA: 0 9 -76497.1399630905 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 10*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-10y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76311.223 0 -76311.223 2079.4069 100 0 -76466.651 0 -76466.651 -2751.3466 200 0 -76492.212 0 -76492.212 -3849.8072 300 0 -76495.046 0 -76495.046 -935.61048 400 0 -76496.324 0 -76496.324 -725.19464 500 0 -76497.12 0 -76497.12 255.37204 600 0 -76497.155 0 -76497.155 325.33065 700 0 -76497.241 0 -76497.241 532.78114 800 0 -76497.295 0 -76497.295 608.46366 900 0 -76497.319 0 -76497.319 653.87058 1000 0 -76497.351 0 -76497.351 764.63287 1100 0 -76497.353 0 -76497.353 800.60876 1200 0 -76497.353 0 -76497.353 803.33395 1300 0 -76497.353 0 -76497.353 801.66869 1400 0 -76497.353 0 -76497.353 801.45212 1402 0 -76497.353 0 -76497.353 801.45202 Loop time of 16.4395 on 32 procs for 1402 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76311.2232297 -76497.3531126 -76497.3531126 Force two-norm initial, final = 108.236 9.90466e-05 Force max component initial, final = 9.44892 1.49213e-05 Final line search alpha, max atom move = 1 1.49213e-05 Iterations, force evaluations = 1402 3792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6129 | 13.359 | 14.972 | 50.2 | 81.26 Neigh | 0.0033166 | 0.0073016 | 0.0088654 | 2.2 | 0.04 Comm | 0.97695 | 2.4205 | 5.537 | 103.7 | 14.72 Output | 0.0013995 | 0.0014254 | 0.0015316 | 0.1 | 0.01 Modify | 0.0053463 | 0.0079545 | 0.011591 | 1.8 | 0.05 Other | | 0.6431 | | | 3.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.88 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.1 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090436 Ave neighs/atom = 126.208 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1402 0 -76497.353 0 -76497.353 801.45202 1403 0 -76497.353 0 -76497.353 801.45174 Loop time of 0.0257209 on 32 procs for 1 steps with 8640 atoms 58.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3531126 -76497.3531126 -76497.3531126 Force two-norm initial, final = 9.90466e-05 5.0762e-05 Force max component initial, final = 1.49213e-05 6.33908e-06 Final line search alpha, max atom move = 1 6.33908e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007941 | 0.011205 | 0.012572 | 1.5 | 43.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072813 | 0.0020027 | 0.0048866 | 3.3 | 7.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.0797e-06 | 8.8215e-06 | 0.0 | 0.02 Other | | 0.01251 | | | 48.63 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2510.38 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39752 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1403 0 -76497.353 0 -76497.353 801.45174 152119.73 1500 0 -76497.56 0 -76497.56 0.77310942 152164.41 1600 0 -76497.56 0 -76497.56 1.4932662 152164.51 1700 0 -76497.561 0 -76497.561 1.8762928 152164.62 1800 0 -76497.561 0 -76497.561 -0.94444088 152164.91 1900 0 -76497.561 0 -76497.561 -1.2544898 152165.05 2000 0 -76497.561 0 -76497.561 2.4458165 152165.09 2100 0 -76497.561 0 -76497.561 0.26660873 152165.24 2200 0 -76497.561 0 -76497.561 -3.2204091 152165.37 2300 0 -76497.561 0 -76497.561 1.5654179 152165.1 2400 0 -76497.561 0 -76497.561 -2.7635383 152165.35 2500 0 -76497.561 0 -76497.561 0.30983293 152165.2 2600 0 -76497.561 0 -76497.561 0.0072379872 152165.22 2700 0 -76497.562 0 -76497.562 -0.039919988 152165.26 2800 0 -76497.562 0 -76497.562 -0.98142988 152165.3 2900 0 -76497.562 0 -76497.562 -0.034995695 152165.21 3000 0 -76497.562 0 -76497.562 0.58665687 152165.19 3100 0 -76497.562 0 -76497.562 0.51348949 152165.18 3200 0 -76497.562 0 -76497.562 0.18346365 152165.21 3300 0 -76497.562 0 -76497.562 -0.53304604 152165.28 3400 0 -76497.562 0 -76497.562 1.9492684 152165.21 3500 0 -76497.562 0 -76497.562 -0.26517342 152165.37 3600 0 -76497.562 0 -76497.562 -0.033259251 152165.32 3700 0 -76497.562 0 -76497.562 0.96831383 152165.25 3800 0 -76497.562 0 -76497.562 0.19330024 152165.19 3900 0 -76497.562 0 -76497.562 0.080799855 152165.19 4000 0 -76497.562 0 -76497.562 -2.7355474 152165.37 4100 0 -76497.562 0 -76497.562 0.063063432 152165.26 4200 0 -76497.562 0 -76497.562 0.029131271 152165.26 4300 0 -76497.562 0 -76497.562 -1.6396607 152165.36 4400 0 -76497.562 0 -76497.562 -0.035248515 152165.3 4500 0 -76497.562 0 -76497.562 0.038488743 152165.29 4600 0 -76497.562 0 -76497.562 0.48497988 152165.28 4700 0 -76497.562 0 -76497.562 -2.8134748 152165.45 4800 0 -76497.562 0 -76497.562 0.030323179 152165.29 4900 0 -76497.562 0 -76497.562 -0.40243012 152165.32 5000 0 -76497.562 0 -76497.562 -0.040175146 152165.29 5100 0 -76497.562 0 -76497.562 -0.0023224993 152165.29 5200 0 -76497.562 0 -76497.562 0.0023861943 152165.29 5300 0 -76497.562 0 -76497.562 0.019603833 152165.29 5400 0 -76497.562 0 -76497.562 0.013813513 152165.29 5500 0 -76497.562 0 -76497.562 0.045205456 152165.29 5600 0 -76497.562 0 -76497.562 -0.030619806 152165.29 5700 0 -76497.562 0 -76497.562 -0.044441284 152165.3 5800 0 -76497.562 0 -76497.562 -0.074311851 152165.29 5900 0 -76497.562 0 -76497.562 -0.10593219 152165.29 6000 0 -76497.562 0 -76497.562 -0.05087564 152165.29 6100 0 -76497.562 0 -76497.562 -0.19390683 152165.29 6200 0 -76497.562 0 -76497.562 -0.10859403 152165.29 6300 0 -76497.562 0 -76497.562 -0.027253926 152165.28 6400 0 -76497.562 0 -76497.562 -0.06136235 152165.29 6500 0 -76497.562 0 -76497.562 0.03165352 152165.28 6600 0 -76497.562 0 -76497.562 -0.038278015 152165.28 6700 0 -76497.562 0 -76497.562 -0.014583261 152165.28 6800 0 -76497.562 0 -76497.562 -0.0063683407 152165.28 6900 0 -76497.562 0 -76497.562 0.029863102 152165.28 7000 0 -76497.562 0 -76497.562 -0.062283507 152165.28 7100 0 -76497.562 0 -76497.562 -0.041674792 152165.28 7200 0 -76497.562 0 -76497.562 0.054493035 152165.27 7300 0 -76497.562 0 -76497.562 -0.0090387864 152165.27 7400 0 -76497.562 0 -76497.562 -0.018003473 152165.27 7500 0 -76497.562 0 -76497.562 -0.013512605 152165.27 7600 0 -76497.562 0 -76497.562 0.023598617 152165.27 7700 0 -76497.562 0 -76497.562 -0.032887767 152165.28 7800 0 -76497.562 0 -76497.562 0.056967049 152165.27 7900 0 -76497.562 0 -76497.562 0.0099543626 152165.27 8000 0 -76497.562 0 -76497.562 -0.0014707746 152165.28 8100 0 -76497.562 0 -76497.562 -0.12191344 152165.28 8200 0 -76497.562 0 -76497.562 0.25042621 152165.26 8300 0 -76497.562 0 -76497.562 0.0079049984 152165.28 8400 0 -76497.562 0 -76497.562 0.023113008 152165.28 8500 0 -76497.562 0 -76497.562 -0.00042579858 152165.28 8600 0 -76497.562 0 -76497.562 -0.0072026125 152165.28 8700 0 -76497.562 0 -76497.562 -0.00044563316 152165.28 8800 0 -76497.562 0 -76497.562 0.010942857 152165.28 8900 0 -76497.562 0 -76497.562 0.01874813 152165.28 9000 0 -76497.562 0 -76497.562 0.093782919 152165.28 9100 0 -76497.562 0 -76497.562 -0.056411595 152165.28 9200 0 -76497.562 0 -76497.562 0.012469983 152165.28 9300 0 -76497.562 0 -76497.562 -0.051206851 152165.28 9400 0 -76497.562 0 -76497.562 0.021001341 152165.28 9500 0 -76497.562 0 -76497.562 0.0127741 152165.28 9600 0 -76497.562 0 -76497.562 -0.020117427 152165.28 9700 0 -76497.562 0 -76497.562 0.0058795648 152165.28 9800 0 -76497.562 0 -76497.562 -0.01263991 152165.28 9900 0 -76497.562 0 -76497.562 0.0053251501 152165.28 10000 0 -76497.562 0 -76497.562 -0.013209999 152165.28 10100 0 -76497.562 0 -76497.562 -0.0042167622 152165.28 10200 0 -76497.562 0 -76497.562 -0.01371726 152165.28 10300 0 -76497.562 0 -76497.562 -0.024115198 152165.28 10400 0 -76497.562 0 -76497.562 -0.078334606 152165.28 10500 0 -76497.562 0 -76497.562 -0.21082799 152165.29 10587 0 -76497.562 0 -76497.562 8.0138881e-05 152165.28 Loop time of 87.6997 on 32 procs for 9184 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3531126 -76497.5620376 -76497.5620376 Force two-norm initial, final = 350.992 9.82994e-05 Force max component initial, final = 334.529 9.74354e-06 Final line search alpha, max atom move = 1 9.74354e-06 Iterations, force evaluations = 9184 18380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.733 | 65.453 | 72.528 | 94.4 | 74.63 Neigh | 2.2643 | 4.924 | 5.887 | 55.2 | 5.61 Comm | 5.0083 | 12.102 | 27.681 | 232.0 | 13.80 Output | 0.0089965 | 0.0092115 | 0.010028 | 0.2 | 0.01 Modify | 0.024165 | 0.033308 | 0.042861 | 2.9 | 0.04 Other | | 5.178 | | | 5.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 2740 Dangerous builds = 1819 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10587 0 -76497.562 0 -76497.562 8.0138881e-05 152165.28 10600 0 -76497.562 0 -76497.562 0.0023798713 152165.28 10700 0 -76497.562 0 -76497.562 0.059207845 152165.28 10800 0 -76497.562 0 -76497.562 0.00080557874 152165.28 10900 0 -76497.562 0 -76497.562 0.036637051 152165.28 11000 0 -76497.562 0 -76497.562 0.0069727154 152165.28 11100 0 -76497.562 0 -76497.562 0.016044485 152165.28 11200 0 -76497.562 0 -76497.562 0.019408104 152165.28 11300 0 -76497.562 0 -76497.562 0.0096581904 152165.28 11400 0 -76497.562 0 -76497.562 -0.027323116 152165.28 11500 0 -76497.562 0 -76497.562 0.0013872473 152165.28 11600 0 -76497.562 0 -76497.562 0.0032674974 152165.28 11700 0 -76497.562 0 -76497.562 0.0076571489 152165.28 11800 0 -76497.562 0 -76497.562 0.0016028148 152165.28 11900 0 -76497.562 0 -76497.562 0.0008868029 152165.28 11948 0 -76497.562 0 -76497.562 6.8273914e-05 152165.28 Loop time of 12.3311 on 32 procs for 1361 steps with 8640 atoms 78.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5620376 -76497.5620378 -76497.5620378 Force two-norm initial, final = 9.82989e-05 7.99445e-05 Force max component initial, final = 9.73774e-06 1.19777e-05 Final line search alpha, max atom move = 1 1.19777e-05 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9649 | 9.5812 | 10.749 | 41.0 | 77.70 Neigh | 0.06307 | 0.13669 | 0.16338 | 9.2 | 1.11 Comm | 0.67902 | 1.7426 | 4.0405 | 90.4 | 14.13 Output | 0.0013773 | 0.0014128 | 0.0016448 | 0.1 | 0.01 Modify | 0.0036573 | 0.0049159 | 0.0064337 | 1.2 | 0.04 Other | | 0.8643 | | | 7.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 76 Dangerous builds = 40 print "GAMMA: $a $b ${ener}" GAMMA: 0 10 -76497.5620377908 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 11*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-11y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76289.958 0 -76289.958 2387.6795 100 0 -76472.195 0 -76472.195 -2842.7531 200 0 -76492.857 0 -76492.857 -3786.4849 300 0 -76495.863 0 -76495.863 -1295.5216 400 0 -76497.283 0 -76497.283 -235.15952 500 0 -76497.414 0 -76497.414 -24.143273 600 0 -76497.469 0 -76497.469 105.99161 700 0 -76497.542 0 -76497.542 242.87068 800 0 -76497.622 0 -76497.622 357.10993 900 0 -76497.68 0 -76497.68 486.86137 1000 0 -76497.745 0 -76497.745 745.17493 1100 0 -76497.747 0 -76497.747 795.23993 1200 0 -76497.747 0 -76497.747 800.07512 1300 0 -76497.747 0 -76497.747 796.97214 1400 0 -76497.747 0 -76497.747 796.44741 1500 0 -76497.747 0 -76497.747 796.74381 1516 0 -76497.747 0 -76497.747 796.76623 Loop time of 17.377 on 32 procs for 1516 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76289.9581813 -76497.7469049 -76497.7469049 Force two-norm initial, final = 120.242 9.82733e-05 Force max component initial, final = 10.8089 1.60044e-05 Final line search alpha, max atom move = 1 1.60044e-05 Iterations, force evaluations = 1516 4027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 14.155 | 15.849 | 51.6 | 81.46 Neigh | 0.0024841 | 0.0054838 | 0.0066781 | 1.9 | 0.03 Comm | 1.0249 | 2.5471 | 5.8407 | 107.0 | 14.66 Output | 0.0014849 | 0.0015282 | 0.001786 | 0.1 | 0.01 Modify | 0.0057063 | 0.0082999 | 0.012533 | 2.0 | 0.05 Other | | 0.6598 | | | 3.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39724 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1516 0 -76497.747 0 -76497.747 796.76623 1517 0 -76497.747 0 -76497.747 796.76657 Loop time of 0.0273727 on 32 procs for 1 steps with 8640 atoms 49.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7469049 -76497.7469049 -76497.7469049 Force two-norm initial, final = 9.82733e-05 3.235e-05 Force max component initial, final = 1.60044e-05 3.50363e-06 Final line search alpha, max atom move = 1 3.50363e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079699 | 0.011213 | 0.012545 | 1.5 | 40.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007453 | 0.0019925 | 0.004863 | 3.2 | 7.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.1616e-06 | 1.1921e-05 | 0.1 | 0.02 Other | | 0.01416 | | | 51.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2525.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1517 0 -76497.747 0 -76497.747 796.76657 152119.73 1600 0 -76497.953 0 -76497.953 -0.23079829 152164.2 1700 0 -76497.953 0 -76497.953 0.97683314 152164.19 1800 0 -76497.953 0 -76497.953 2.3784964 152164.22 1900 0 -76497.954 0 -76497.954 -0.1081429 152164.44 2000 0 -76497.954 0 -76497.954 2.2974607 152164.53 2100 0 -76497.954 0 -76497.954 -0.73573103 152165.11 2200 0 -76497.954 0 -76497.954 0.31243813 152165.11 2300 0 -76497.954 0 -76497.954 -0.28990153 152165.39 2400 0 -76497.954 0 -76497.954 -0.15679325 152165.38 2500 0 -76497.954 0 -76497.954 0.43994595 152165.35 2600 0 -76497.954 0 -76497.954 -0.27182661 152165.35 2700 0 -76497.954 0 -76497.954 0.038578775 152165.35 2800 0 -76497.954 0 -76497.954 -0.56113176 152165.38 2900 0 -76497.954 0 -76497.954 -0.018062686 152165.24 3000 0 -76497.954 0 -76497.954 -0.2720726 152165.16 3100 0 -76497.954 0 -76497.954 -0.062249318 152165.16 3200 0 -76497.954 0 -76497.954 0.24617044 152165.12 3300 0 -76497.954 0 -76497.954 -3.5316314 152165.19 3400 0 -76497.954 0 -76497.954 0.5110754 152164.66 3500 0 -76497.954 0 -76497.954 -0.1792477 152164.71 3600 0 -76497.954 0 -76497.954 0.069776803 152164.9 3700 0 -76497.954 0 -76497.954 -0.17320587 152164.91 3800 0 -76497.954 0 -76497.954 -0.12432125 152164.97 3900 0 -76497.955 0 -76497.955 -0.0011284311 152165.01 4000 0 -76497.955 0 -76497.955 1.3106167 152164.98 4100 0 -76497.955 0 -76497.955 -0.23775108 152165.07 4200 0 -76497.955 0 -76497.955 0.029269011 152165.06 4300 0 -76497.955 0 -76497.955 0.025997012 152165.07 4400 0 -76497.955 0 -76497.955 0.13192348 152165.04 4500 0 -76497.955 0 -76497.955 -0.045692623 152165.04 4600 0 -76497.955 0 -76497.955 -0.54422311 152165.07 4700 0 -76497.955 0 -76497.955 -0.084696096 152165.07 4800 0 -76497.955 0 -76497.955 -0.41561155 152165.12 4900 0 -76497.955 0 -76497.955 -0.021085923 152165.15 5000 0 -76497.955 0 -76497.955 0.031159816 152165.13 5100 0 -76497.955 0 -76497.955 -0.022586722 152165.13 5200 0 -76497.955 0 -76497.955 -0.022063463 152165.12 5300 0 -76497.955 0 -76497.955 -0.13710971 152165.14 5400 0 -76497.955 0 -76497.955 -0.12011585 152165.11 5500 0 -76497.955 0 -76497.955 0.11778274 152165.07 5600 0 -76497.955 0 -76497.955 0.14192475 152165.07 5700 0 -76497.955 0 -76497.955 0.04864604 152165.08 5800 0 -76497.955 0 -76497.955 0.25996492 152165.08 5900 0 -76497.955 0 -76497.955 0.069087939 152165.08 6000 0 -76497.955 0 -76497.955 0.1699006 152165.09 6100 0 -76497.955 0 -76497.955 -0.2676352 152165.13 6200 0 -76497.955 0 -76497.955 -0.64023761 152165.14 6300 0 -76497.955 0 -76497.955 0.0025165865 152165.11 6400 0 -76497.955 0 -76497.955 0.29194698 152165.09 6500 0 -76497.955 0 -76497.955 0.15752819 152165.07 6600 0 -76497.955 0 -76497.955 0.0093999309 152165.07 6700 0 -76497.955 0 -76497.955 0.010144932 152165.07 6800 0 -76497.955 0 -76497.955 -0.021195073 152165.07 6900 0 -76497.955 0 -76497.955 -0.76264491 152165.12 7000 0 -76497.955 0 -76497.955 0.01881272 152165.07 7100 0 -76497.955 0 -76497.955 0.27547787 152165.06 7200 0 -76497.955 0 -76497.955 0.026784547 152165.08 7300 0 -76497.955 0 -76497.955 0.0051530848 152165.09 7400 0 -76497.955 0 -76497.955 0.010126965 152165.09 7500 0 -76497.955 0 -76497.955 0.13048719 152165.09 7600 0 -76497.955 0 -76497.955 0.081338607 152165.09 7700 0 -76497.955 0 -76497.955 -0.002413734 152165.09 7800 0 -76497.955 0 -76497.955 -0.0016057859 152165.09 7900 0 -76497.955 0 -76497.955 0.014560944 152165.09 8000 0 -76497.955 0 -76497.955 -0.011986748 152165.09 8100 0 -76497.955 0 -76497.955 -0.0048231787 152165.09 8200 0 -76497.955 0 -76497.955 0.00020402094 152165.09 8300 0 -76497.955 0 -76497.955 0.017310735 152165.09 8400 0 -76497.955 0 -76497.955 -0.019179465 152165.09 8500 0 -76497.955 0 -76497.955 0.008867937 152165.09 8600 0 -76497.955 0 -76497.955 0.047123406 152165.08 8700 0 -76497.955 0 -76497.955 0.010407781 152165.09 8800 0 -76497.955 0 -76497.955 -0.0057599752 152165.09 8900 0 -76497.955 0 -76497.955 -0.004184595 152165.09 9000 0 -76497.955 0 -76497.955 -0.0010749247 152165.09 9100 0 -76497.955 0 -76497.955 -0.0040693666 152165.09 9200 0 -76497.955 0 -76497.955 0.0056332716 152165.09 9300 0 -76497.955 0 -76497.955 0.02769798 152165.08 9400 0 -76497.955 0 -76497.955 0.0016363265 152165.09 9500 0 -76497.955 0 -76497.955 0.0099477433 152165.09 9600 0 -76497.955 0 -76497.955 -0.0042910187 152165.09 9700 0 -76497.955 0 -76497.955 0.00084463589 152165.09 9800 0 -76497.955 0 -76497.955 0.0051185764 152165.09 9900 0 -76497.955 0 -76497.955 0.0033189141 152165.09 10000 0 -76497.955 0 -76497.955 -0.060071876 152165.09 10100 0 -76497.955 0 -76497.955 -0.0034491666 152165.09 10200 0 -76497.955 0 -76497.955 -0.0022917731 152165.09 10300 0 -76497.955 0 -76497.955 -0.0097379035 152165.09 10400 0 -76497.955 0 -76497.955 -0.009387349 152165.09 10500 0 -76497.955 0 -76497.955 -0.0041453414 152165.09 10600 0 -76497.955 0 -76497.955 -0.014828601 152165.09 10700 0 -76497.955 0 -76497.955 -0.0082282176 152165.09 10800 0 -76497.955 0 -76497.955 -0.031513156 152165.09 10900 0 -76497.955 0 -76497.955 0.01390028 152165.09 11000 0 -76497.955 0 -76497.955 0.0021707405 152165.09 11100 0 -76497.955 0 -76497.955 0.00078310707 152165.09 11200 0 -76497.955 0 -76497.955 0.0013932365 152165.09 11300 0 -76497.955 0 -76497.955 0.0051343497 152165.09 11363 0 -76497.955 0 -76497.955 -9.4769801e-05 152165.09 Loop time of 94.5032 on 32 procs for 9846 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7469049 -76497.9545981 -76497.9545981 Force two-norm initial, final = 350.068 7.25636e-05 Force max component initial, final = 333.468 2.06285e-05 Final line search alpha, max atom move = 1 2.06285e-05 Iterations, force evaluations = 9846 19692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.825 | 70.291 | 77.685 | 96.3 | 74.38 Neigh | 2.5777 | 5.6092 | 6.6962 | 58.8 | 5.94 Comm | 5.4487 | 13.056 | 29.455 | 236.1 | 13.82 Output | 0.0096219 | 0.0098037 | 0.010472 | 0.2 | 0.01 Modify | 0.026708 | 0.037916 | 0.052817 | 3.1 | 0.04 Other | | 5.499 | | | 5.82 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 3118 Dangerous builds = 2062 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11363 0 -76497.955 0 -76497.955 -9.4769801e-05 152165.09 11368 0 -76497.955 0 -76497.955 0.00022591818 152165.09 Loop time of 0.0632403 on 32 procs for 5 steps with 8640 atoms 67.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.9545981 -76497.9545981 -76497.9545981 Force two-norm initial, final = 7.25696e-05 7.74439e-05 Force max component initial, final = 2.06503e-05 3.61965e-05 Final line search alpha, max atom move = 1 3.61965e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028195 | 0.039238 | 0.044009 | 2.7 | 62.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026665 | 0.0070519 | 0.016373 | 5.8 | 11.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 2.1763e-05 | 3.8147e-05 | 0.1 | 0.03 Other | | 0.01693 | | | 26.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 11 -76497.9545980555 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 12*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-12y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76267.548 0 -76267.548 2612.2442 100 0 -76474.441 0 -76474.441 -2864.45 200 0 -76493.35 0 -76493.35 -3754.8666 300 0 -76495.299 0 -76495.299 -3088.4993 400 0 -76497.547 0 -76497.547 -809.81202 500 0 -76497.613 0 -76497.613 -666.57495 600 0 -76497.717 0 -76497.717 -429.4889 700 0 -76497.887 0 -76497.887 -77.259942 800 0 -76498.057 0 -76498.057 342.12679 900 0 -76498.104 0 -76498.104 704.59174 1000 0 -76498.105 0 -76498.105 769.6167 1100 0 -76498.105 0 -76498.105 791.00451 1200 0 -76498.105 0 -76498.105 793.86634 1300 0 -76498.105 0 -76498.105 792.57839 1314 0 -76498.105 0 -76498.105 792.61262 Loop time of 14.2433 on 32 procs for 1314 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76267.5477788 -76498.1051635 -76498.1051635 Force two-norm initial, final = 130.698 9.81203e-05 Force max component initial, final = 12.0612 1.45795e-05 Final line search alpha, max atom move = 1 1.45795e-05 Iterations, force evaluations = 1314 3262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2795 | 11.513 | 12.924 | 46.6 | 80.83 Neigh | 0.0024712 | 0.0054859 | 0.0066831 | 1.9 | 0.04 Comm | 0.84801 | 2.1048 | 4.7485 | 94.3 | 14.78 Output | 0.0012443 | 0.0012817 | 0.0014985 | 0.1 | 0.01 Modify | 0.004581 | 0.0067003 | 0.010334 | 1.8 | 0.05 Other | | 0.6124 | | | 4.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34070.2 ave 39712 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090248 Ave neighs/atom = 126.186 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1314 0 -76498.105 0 -76498.105 792.61262 1315 0 -76498.105 0 -76498.105 792.61229 Loop time of 0.0254611 on 32 procs for 1 steps with 8640 atoms 54.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.1051635 -76498.1051635 -76498.1051635 Force two-norm initial, final = 9.81203e-05 5.37744e-05 Force max component initial, final = 1.45795e-05 1.35635e-05 Final line search alpha, max atom move = 1 1.35635e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079877 | 0.011233 | 0.012577 | 1.5 | 44.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074339 | 0.0020521 | 0.005053 | 3.3 | 8.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.1749e-06 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01217 | | | 47.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2539.38 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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-0.079622177 152164.07 19600 0 -76498.312 0 -76498.312 -0.0027738079 152164.07 19700 0 -76498.312 0 -76498.312 0.019476143 152164.07 19800 0 -76498.312 0 -76498.312 -0.034360981 152164.07 19900 0 -76498.312 0 -76498.312 -0.034243166 152164.07 20000 0 -76498.312 0 -76498.312 -0.0022848448 152164.07 20100 0 -76498.312 0 -76498.312 -0.03569099 152164.07 20200 0 -76498.312 0 -76498.312 0.084773453 152164.07 20300 0 -76498.312 0 -76498.312 -0.0068757931 152164.07 20400 0 -76498.312 0 -76498.312 -0.0029720792 152164.07 20500 0 -76498.312 0 -76498.312 -0.0022755263 152164.07 20600 0 -76498.312 0 -76498.312 0.063888518 152164.07 20700 0 -76498.312 0 -76498.312 0.0013373256 152164.07 20800 0 -76498.312 0 -76498.312 -0.0088634995 152164.07 20900 0 -76498.312 0 -76498.312 0.014051365 152164.07 21000 0 -76498.312 0 -76498.312 0.00072817346 152164.07 21100 0 -76498.312 0 -76498.312 -0.0025357801 152164.07 21200 0 -76498.312 0 -76498.312 -0.050254686 152164.07 21300 0 -76498.312 0 -76498.312 0.014158018 152164.07 21400 0 -76498.312 0 -76498.312 -0.045611624 152164.07 21500 0 -76498.312 0 -76498.312 0.0043545447 152164.07 21600 0 -76498.312 0 -76498.312 0.01376091 152164.07 21700 0 -76498.312 0 -76498.312 -0.045087299 152164.07 21800 0 -76498.312 0 -76498.312 0.0041534578 152164.07 21900 0 -76498.312 0 -76498.312 -0.039484007 152164.07 22000 0 -76498.312 0 -76498.312 0.015275337 152164.07 22100 0 -76498.312 0 -76498.312 -0.050338817 152164.07 22186 0 -76498.312 0 -76498.312 -0.00017309391 152164.07 Loop time of 271.035 on 32 procs for 20871 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.1051635 -76498.3117866 -76498.3117866 Force two-norm initial, final = 349.166 9.08646e-05 Force max component initial, final = 332.467 1.95516e-05 Final line search alpha, max atom move = 1 1.95516e-05 Iterations, force evaluations = 20871 55150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.18 | 197.75 | 217.12 | 148.8 | 72.96 Neigh | 9.842 | 21.434 | 25.594 | 115.5 | 7.91 Comm | 16.101 | 37.053 | 82.949 | 391.3 | 13.67 Output | 0.020477 | 0.020741 | 0.022264 | 0.2 | 0.01 Modify | 0.07478 | 0.10685 | 0.14461 | 4.7 | 0.04 Other | | 14.67 | | | 5.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2536.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 11906 Dangerous builds = 8279 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22186 0 -76498.312 0 -76498.312 -0.00017309391 152164.07 22200 0 -76498.312 0 -76498.312 0.077965806 152164.07 22300 0 -76498.312 0 -76498.312 -0.0054678773 152164.07 22400 0 -76498.312 0 -76498.312 -0.0058092145 152164.07 22500 0 -76498.312 0 -76498.312 -0.0044284339 152164.07 22528 0 -76498.312 0 -76498.312 -7.8855859e-05 152164.07 Loop time of 3.9013 on 32 procs for 342 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3117866 -76498.3117866 -76498.3117866 Force two-norm initial, final = 9.08653e-05 5.44812e-05 Force max component initial, final = 1.954e-05 2.45579e-05 Final line search alpha, max atom move = 1 2.45579e-05 Iterations, force evaluations = 342 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2152 | 2.8858 | 3.1899 | 19.4 | 73.97 Neigh | 0.104 | 0.22661 | 0.27051 | 11.9 | 5.81 Comm | 0.22317 | 0.52951 | 1.2031 | 48.3 | 13.57 Output | 0.00039554 | 0.00041576 | 0.00052762 | 0.1 | 0.01 Modify | 0.0011175 | 0.0015186 | 0.0018728 | 0.5 | 0.04 Other | | 0.2574 | | | 6.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2536.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 126 Dangerous builds = 79 print "GAMMA: $a $b ${ener}" GAMMA: 0 12 -76498.3117866254 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 13*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-13y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76244.705 0 -76244.705 2774.529 100 0 -76475.851 0 -76475.851 -2813.2134 200 0 -76494.166 0 -76494.166 -3837.5862 300 0 -76496.358 0 -76496.358 -2834.435 400 0 -76497.699 0 -76497.699 -1234.9056 500 0 -76497.999 0 -76497.999 -601.73446 600 0 -76498.112 0 -76498.112 -439.22839 700 0 -76498.397 0 -76498.397 330.38812 800 0 -76498.423 0 -76498.423 593.5167 900 0 -76498.425 0 -76498.425 622.92763 1000 0 -76498.426 0 -76498.426 633.12815 1100 0 -76498.426 0 -76498.426 656.66956 1200 0 -76498.428 0 -76498.428 695.71899 1300 0 -76498.429 0 -76498.429 765.99124 1400 0 -76498.429 0 -76498.429 767.3657 1500 0 -76498.429 0 -76498.429 775.29457 1600 0 -76498.429 0 -76498.429 784.76518 1700 0 -76498.429 0 -76498.429 785.52762 1800 0 -76498.429 0 -76498.429 785.79077 1900 0 -76498.429 0 -76498.429 786.03781 2000 0 -76498.429 0 -76498.429 786.23981 2100 0 -76498.429 0 -76498.429 786.33391 2200 0 -76498.429 0 -76498.429 786.40971 2300 0 -76498.429 0 -76498.429 786.46464 2400 0 -76498.429 0 -76498.429 786.47608 2500 0 -76498.429 0 -76498.429 786.46628 2600 0 -76498.429 0 -76498.429 786.50798 2700 0 -76498.429 0 -76498.429 786.50743 2800 0 -76498.429 0 -76498.429 786.51853 2900 0 -76498.429 0 -76498.429 786.52105 3000 0 -76498.429 0 -76498.429 786.52279 3061 0 -76498.429 0 -76498.429 786.51751 Loop time of 43.1707 on 32 procs for 3061 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76244.7045927 -76498.4286312 -76498.4286312 Force two-norm initial, final = 140.422 7.83693e-05 Force max component initial, final = 13.3307 1.1642e-05 Final line search alpha, max atom move = 1 1.1642e-05 Iterations, force evaluations = 3061 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.254 | 35.199 | 39.529 | 81.5 | 81.53 Neigh | 0.0024838 | 0.0055047 | 0.0066941 | 1.9 | 0.01 Comm | 2.4563 | 6.3585 | 14.624 | 168.9 | 14.73 Output | 0.0028954 | 0.0029584 | 0.0031712 | 0.1 | 0.01 Modify | 0.013347 | 0.020794 | 0.031107 | 3.2 | 0.05 Other | | 1.584 | | | 3.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34068.4 ave 39730 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090190 Ave neighs/atom = 126.179 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3061 0 -76498.429 0 -76498.429 786.51751 3063 0 -76498.429 0 -76498.429 786.51794 Loop time of 0.0338001 on 32 procs for 2 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.4286312 -76498.4286312 -76498.4286312 Force two-norm initial, final = 7.83693e-05 6.19933e-05 Force max component initial, final = 1.1642e-05 1.37508e-05 Final line search alpha, max atom move = 1 1.37508e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013046 | 0.018211 | 0.020305 | 1.9 | 53.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012944 | 0.0032902 | 0.0079613 | 4.1 | 9.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.0401e-05 | 1.9073e-05 | 0.1 | 0.03 Other | | 0.01229 | | | 36.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2559.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3063 0 -76498.429 0 -76498.429 786.51794 152119.73 3100 0 -76498.631 0 -76498.631 11.148722 152163.24 3200 0 -76498.632 0 -76498.632 -10.417052 152164.16 3300 0 -76498.632 0 -76498.632 -0.28154214 152163.72 3400 0 -76498.633 0 -76498.633 -0.22713256 152163.75 3500 0 -76498.633 0 -76498.633 1.9586645 152163.64 3600 0 -76498.633 0 -76498.633 -0.68457171 152164.04 3700 0 -76498.633 0 -76498.633 4.0217302 152163.83 3800 0 -76498.633 0 -76498.633 -2.458742 152164.17 3900 0 -76498.633 0 -76498.633 -0.25205624 152164.06 4000 0 -76498.633 0 -76498.633 -0.1746151 152164.09 4100 0 -76498.633 0 -76498.633 0.13605866 152164.12 4200 0 -76498.633 0 -76498.633 -6.6974575 152164.48 4300 0 -76498.633 0 -76498.633 -0.026853021 152164.12 4400 0 -76498.633 0 -76498.633 -0.21037623 152164.18 4500 0 -76498.633 0 -76498.633 -0.043396729 152164.18 4600 0 -76498.633 0 -76498.633 -0.13036202 152164.19 4700 0 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-0.0030521133 152164.37 19500 0 -76498.634 0 -76498.634 0.061323092 152164.37 19600 0 -76498.634 0 -76498.634 0.072830575 152164.37 19700 0 -76498.634 0 -76498.634 0.015685175 152164.37 19800 0 -76498.634 0 -76498.634 0.15006065 152164.36 19900 0 -76498.634 0 -76498.634 0.031589298 152164.37 20000 0 -76498.634 0 -76498.634 -0.02291137 152164.37 20100 0 -76498.634 0 -76498.634 0.0057424813 152164.37 20200 0 -76498.634 0 -76498.634 -0.1118396 152164.38 20300 0 -76498.634 0 -76498.634 0.00021005173 152164.37 20400 0 -76498.634 0 -76498.634 0.050683743 152164.37 20500 0 -76498.634 0 -76498.634 -0.0016170127 152164.37 20600 0 -76498.634 0 -76498.634 -0.024796363 152164.37 20700 0 -76498.634 0 -76498.634 -0.27314874 152164.38 20800 0 -76498.634 0 -76498.634 -0.046719533 152164.37 20900 0 -76498.634 0 -76498.634 -0.0022281816 152164.37 21000 0 -76498.634 0 -76498.634 0.062482261 152164.37 21100 0 -76498.634 0 -76498.634 0.027503482 152164.37 21200 0 -76498.634 0 -76498.634 0.072993083 152164.37 21300 0 -76498.634 0 -76498.634 -0.096739382 152164.37 21400 0 -76498.634 0 -76498.634 0.047918571 152164.37 21500 0 -76498.634 0 -76498.634 0.00048568938 152164.37 21600 0 -76498.634 0 -76498.634 -0.034898788 152164.37 21607 0 -76498.634 0 -76498.634 -0.00015823536 152164.37 Loop time of 256.293 on 32 procs for 18544 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.4286312 -76498.63369 -76498.63369 Force two-norm initial, final = 347.864 9.20016e-05 Force max component initial, final = 331.007 3.01454e-05 Final line search alpha, max atom move = 1 3.01454e-05 Iterations, force evaluations = 18544 52123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.01 | 186.79 | 204.84 | 143.6 | 72.88 Neigh | 9.5626 | 20.84 | 24.844 | 113.9 | 8.13 Comm | 15.293 | 34.872 | 78.497 | 383.5 | 13.61 Output | 0.018331 | 0.018588 | 0.020067 | 0.2 | 0.01 Modify | 0.07263 | 0.098789 | 0.12859 | 4.0 | 0.04 Other | | 13.67 | | | 5.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2558.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 11563 Dangerous builds = 8153 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21607 0 -76498.634 0 -76498.634 -0.00015823536 152164.37 21700 0 -76498.634 0 -76498.634 -0.0051454814 152164.37 21800 0 -76498.634 0 -76498.634 -0.016029547 152164.37 21900 0 -76498.634 0 -76498.634 0.089843174 152164.36 22000 0 -76498.634 0 -76498.634 -0.00021747367 152164.37 22004 0 -76498.634 0 -76498.634 -0.0001138104 152164.37 Loop time of 5.03112 on 32 procs for 397 steps with 8640 atoms 76.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.63369 -76498.63369 -76498.63369 Force two-norm initial, final = 9.19968e-05 8.57525e-05 Force max component initial, final = 3.01405e-05 2.58044e-05 Final line search alpha, max atom move = 1 2.58044e-05 Iterations, force evaluations = 397 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8007 | 3.6187 | 3.9841 | 20.8 | 71.93 Neigh | 0.15901 | 0.3474 | 0.43869 | 14.8 | 6.90 Comm | 0.32218 | 0.69682 | 1.545 | 52.5 | 13.85 Output | 0.00039005 | 0.00040296 | 0.00043488 | 0.0 | 0.01 Modify | 0.0014 | 0.0019517 | 0.0027125 | 0.7 | 0.04 Other | | 0.3658 | | | 7.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2558.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 192 Dangerous builds = 125 print "GAMMA: $a $b ${ener}" GAMMA: 0 13 -76498.6336900475 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 14*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-14y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76221.822 0 -76221.822 2930.3106 100 0 -76481.967 0 -76481.967 -3317.7447 200 0 -76495.136 0 -76495.136 -3922.629 300 0 -76497.576 0 -76497.576 -2009.5746 400 0 -76497.724 0 -76497.724 -1801.9822 500 0 -76498.016 0 -76498.016 -1252.5389 600 0 -76498.273 0 -76498.273 -873.55587 700 0 -76498.653 0 -76498.653 41.03509 800 0 -76498.698 0 -76498.698 366.7456 900 0 -76498.7 0 -76498.7 377.97785 1000 0 -76498.703 0 -76498.703 408.158 1100 0 -76498.705 0 -76498.705 444.44586 1200 0 -76498.707 0 -76498.707 480.46164 1300 0 -76498.709 0 -76498.709 500.61421 1400 0 -76498.713 0 -76498.713 589.86264 1500 0 -76498.715 0 -76498.715 697.98322 1600 0 -76498.715 0 -76498.715 709.88086 1700 0 -76498.716 0 -76498.716 739.20117 1800 0 -76498.716 0 -76498.716 749.60036 1900 0 -76498.716 0 -76498.716 787.59707 2000 0 -76498.716 0 -76498.716 786.87195 2100 0 -76498.716 0 -76498.716 786.22239 2200 0 -76498.716 0 -76498.716 783.39854 2300 0 -76498.716 0 -76498.716 783.05618 2400 0 -76498.716 0 -76498.716 783.02936 2500 0 -76498.716 0 -76498.716 782.99145 2600 0 -76498.716 0 -76498.716 782.94072 2618 0 -76498.716 0 -76498.716 782.96052 Loop time of 46.1482 on 32 procs for 2618 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76221.8224748 -76498.7157566 -76498.7157566 Force two-norm initial, final = 150.534 9.70697e-05 Force max component initial, final = 14.682 1.22501e-05 Final line search alpha, max atom move = 1 1.22501e-05 Iterations, force evaluations = 2618 10676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.069 | 37.689 | 42.278 | 84.2 | 81.67 Neigh | 0.002497 | 0.0055232 | 0.0068359 | 1.9 | 0.01 Comm | 2.7204 | 6.8267 | 15.657 | 174.8 | 14.79 Output | 0.0025268 | 0.0026013 | 0.0030496 | 0.2 | 0.01 Modify | 0.01493 | 0.020346 | 0.025746 | 1.9 | 0.04 Other | | 1.604 | | | 3.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2633.25 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066 ave 39692 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090112 Ave neighs/atom = 126.17 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2618 0 -76498.716 0 -76498.716 782.96052 2619 0 -76498.716 0 -76498.716 782.96371 Loop time of 0.0255626 on 32 procs for 1 steps with 8640 atoms 50.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.7157566 -76498.7157566 -76498.7157566 Force two-norm initial, final = 9.70697e-05 9.11113e-05 Force max component initial, final = 1.22501e-05 1.24245e-05 Final line search alpha, max atom move = 1 1.24245e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080533 | 0.011305 | 0.012618 | 1.5 | 44.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007503 | 0.0020372 | 0.005043 | 3.2 | 7.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.3479e-06 | 9.0599e-06 | 0.0 | 0.02 Other | | 0.01221 | | | 47.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39754 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2619 0 -76498.716 0 -76498.716 782.96371 152119.73 2700 0 -76498.918 0 -76498.918 -8.2544791 152163.74 2800 0 -76498.918 0 -76498.918 19.507007 152162.56 2900 0 -76498.918 0 -76498.918 -1.305162 152163.58 3000 0 -76498.918 0 -76498.918 -1.0402037 152163.5 3100 0 -76498.919 0 -76498.919 1.1113684 152163.52 3200 0 -76498.919 0 -76498.919 -2.8223055 152163.72 3300 0 -76498.919 0 -76498.919 -0.1909023 152163.78 3400 0 -76498.919 0 -76498.919 -2.1203867 152163.9 3500 0 -76498.919 0 -76498.919 2.2667825 152163.62 3600 0 -76498.919 0 -76498.919 -0.11006672 152163.78 3700 0 -76498.919 0 -76498.919 0.00047394214 152163.75 3800 0 -76498.919 0 -76498.919 -0.86966534 152163.81 3900 0 -76498.919 0 -76498.919 -0.11705649 152164.15 4000 0 -76498.919 0 -76498.919 -0.23552228 152164.16 4100 0 -76498.919 0 -76498.919 -0.066525436 152164.18 4200 0 -76498.919 0 -76498.919 -0.18439056 152164.09 4300 0 -76498.919 0 -76498.919 -1.8494476 152164.3 4400 0 -76498.919 0 -76498.919 0.045837257 152164.2 4500 0 -76498.919 0 -76498.919 0.14355076 152164.18 4600 0 -76498.919 0 -76498.919 -0.045280387 152164.18 4700 0 -76498.919 0 -76498.919 0.35899524 152164.17 4800 0 -76498.919 0 -76498.919 -0.12481266 152164.2 4900 0 -76498.919 0 -76498.919 -0.019337286 152164.2 5000 0 -76498.919 0 -76498.919 0.78966343 152164.15 5100 0 -76498.919 0 -76498.919 -0.28837618 152164.21 5200 0 -76498.919 0 -76498.919 0.024138066 152164.18 5300 0 -76498.919 0 -76498.919 -0.29461213 152164.2 5400 0 -76498.919 0 -76498.919 -0.013537824 152164.19 5500 0 -76498.919 0 -76498.919 0.0169809 152164.19 5600 0 -76498.919 0 -76498.919 -0.027762412 152164.19 5700 0 -76498.919 0 -76498.919 0.0061888405 152164.18 5800 0 -76498.919 0 -76498.919 0.0045265959 152164.19 5900 0 -76498.919 0 -76498.919 -0.1417664 152164.19 6000 0 -76498.919 0 -76498.919 -0.020900606 152164.19 6100 0 -76498.919 0 -76498.919 2.4739396 152164.05 6200 0 -76498.919 0 -76498.919 0.25663104 152164.17 6300 0 -76498.919 0 -76498.919 -0.19925365 152164.2 6400 0 -76498.919 0 -76498.919 -0.14300551 152164.19 6500 0 -76498.919 0 -76498.919 -1.0241486 152164.24 6600 0 -76498.919 0 -76498.919 0.10664225 152164.18 6700 0 -76498.919 0 -76498.919 -0.066904045 152164.19 6800 0 -76498.919 0 -76498.919 0.02108476 152164.19 6900 0 -76498.919 0 -76498.919 -0.21867666 152164.2 7000 0 -76498.919 0 -76498.919 -0.96039122 152164.24 7100 0 -76498.919 0 -76498.919 -0.81621133 152164.23 7200 0 -76498.919 0 -76498.919 -0.0020990652 152164.19 7300 0 -76498.919 0 -76498.919 1.2650348 152164.12 7400 0 -76498.919 0 -76498.919 0.052457452 152164.19 7500 0 -76498.919 0 -76498.919 -0.082349253 152164.19 7600 0 -76498.919 0 -76498.919 0.12491578 152164.18 7700 0 -76498.919 0 -76498.919 -0.0074060521 152164.19 7800 0 -76498.919 0 -76498.919 0.017948078 152164.19 7900 0 -76498.919 0 -76498.919 -0.01318576 152164.19 8000 0 -76498.919 0 -76498.919 0.056444163 152164.19 8100 0 -76498.919 0 -76498.919 -0.21597409 152164.21 8200 0 -76498.919 0 -76498.919 0.00050668778 152164.23 8260 0 -76498.919 0 -76498.919 0.043979201 152164.19 Loop time of 94.542 on 32 procs for 5641 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.7157566 -76498.9194309 -76498.9194309 Force two-norm initial, final = 346.853 0.111355 Force max component initial, final = 329.957 0.094724 Final line search alpha, max atom move = 7.43717e-06 7.04479e-07 Iterations, force evaluations = 5641 18800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.165 | 67.693 | 73.931 | 81.6 | 71.60 Neigh | 4.1749 | 9.0563 | 10.78 | 75.0 | 9.58 Comm | 5.788 | 12.869 | 28.535 | 227.3 | 13.61 Output | 0.0054853 | 0.0055931 | 0.0059922 | 0.1 | 0.01 Modify | 0.025224 | 0.038262 | 0.057902 | 4.0 | 0.04 Other | | 4.88 | | | 5.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 5018 Dangerous builds = 3845 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8260 0 -76498.919 0 -76498.919 0.043979201 152164.19 8300 0 -76498.919 0 -76498.919 0.50889261 152164.17 8400 0 -76498.919 0 -76498.919 -0.12835051 152164.21 8500 0 -76498.919 0 -76498.919 0.34984849 152164.18 8600 0 -76498.919 0 -76498.919 0.028945621 152164.19 8700 0 -76498.919 0 -76498.919 0.12890599 152164.19 8800 0 -76498.919 0 -76498.919 1.0380276 152164.14 8900 0 -76498.919 0 -76498.919 0.093146395 152164.19 9000 0 -76498.919 0 -76498.919 -0.021386022 152164.2 9100 0 -76498.919 0 -76498.919 0.064841889 152164.19 9200 0 -76498.919 0 -76498.919 0.0033664279 152164.2 9300 0 -76498.919 0 -76498.919 0.25763869 152164.19 9400 0 -76498.919 0 -76498.919 -0.032699591 152164.2 9500 0 -76498.919 0 -76498.919 -0.13793961 152164.21 9600 0 -76498.919 0 -76498.919 0.053692138 152164.2 9700 0 -76498.919 0 -76498.919 -0.002274797 152164.2 9800 0 -76498.919 0 -76498.919 0.00097812271 152164.2 9900 0 -76498.919 0 -76498.919 -0.10242177 152164.21 10000 0 -76498.919 0 -76498.919 0.076852545 152164.2 10100 0 -76498.919 0 -76498.919 0.0084915808 152164.2 10200 0 -76498.919 0 -76498.919 -0.1164393 152164.21 10300 0 -76498.919 0 -76498.919 -0.25271958 152164.22 10400 0 -76498.919 0 -76498.919 0.18045184 152164.2 10500 0 -76498.919 0 -76498.919 -0.0012297223 152164.21 10600 0 -76498.919 0 -76498.919 0.0031591957 152164.21 10700 0 -76498.919 0 -76498.919 -0.13819102 152164.22 10800 0 -76498.919 0 -76498.919 -0.11668003 152164.22 10900 0 -76498.919 0 -76498.919 -0.078856174 152164.21 11000 0 -76498.919 0 -76498.919 -0.010433356 152164.21 11100 0 -76498.919 0 -76498.919 -0.1067127 152164.22 11200 0 -76498.919 0 -76498.919 0.021367008 152164.21 11300 0 -76498.919 0 -76498.919 0.011581663 152164.21 11400 0 -76498.919 0 -76498.919 0.0082594215 152164.21 11500 0 -76498.919 0 -76498.919 0.0021431555 152164.21 11600 0 -76498.919 0 -76498.919 0.072926919 152164.21 11700 0 -76498.919 0 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-0.018011014 152164.21 13600 0 -76498.919 0 -76498.919 -0.026477192 152164.21 13700 0 -76498.919 0 -76498.919 0.085152481 152164.21 13800 0 -76498.919 0 -76498.919 -0.039350708 152164.21 13900 0 -76498.919 0 -76498.919 0.0038103011 152164.21 14000 0 -76498.919 0 -76498.919 -0.004116339 152164.21 14100 0 -76498.919 0 -76498.919 -0.042848528 152164.21 14200 0 -76498.919 0 -76498.919 0.04199255 152164.21 14300 0 -76498.919 0 -76498.919 -0.029327289 152164.21 14400 0 -76498.919 0 -76498.919 0.014924688 152164.21 14500 0 -76498.919 0 -76498.919 -0.00080084804 152164.21 14600 0 -76498.919 0 -76498.919 -0.018731909 152164.21 14700 0 -76498.919 0 -76498.919 -0.011718145 152164.21 14800 0 -76498.919 0 -76498.919 0.0051409385 152164.21 14900 0 -76498.919 0 -76498.919 -0.071641509 152164.21 15000 0 -76498.919 0 -76498.919 -0.0072723975 152164.21 15100 0 -76498.919 0 -76498.919 -0.069281205 152164.21 15200 0 -76498.919 0 -76498.919 -0.0050224942 152164.21 15300 0 -76498.919 0 -76498.919 0.00073983739 152164.21 15400 0 -76498.919 0 -76498.919 0.059415378 152164.21 15500 0 -76498.919 0 -76498.919 0.0063562647 152164.21 15600 0 -76498.919 0 -76498.919 0.002806172 152164.21 15700 0 -76498.919 0 -76498.919 -0.15283759 152164.22 15800 0 -76498.919 0 -76498.919 0.0027210737 152164.21 15900 0 -76498.919 0 -76498.919 0.043864015 152164.21 16000 0 -76498.919 0 -76498.919 -0.0011928888 152164.21 16100 0 -76498.919 0 -76498.919 -0.013950847 152164.21 16200 0 -76498.919 0 -76498.919 0.0086482986 152164.21 16300 0 -76498.919 0 -76498.919 -8.0088151e-05 152164.21 16400 0 -76498.919 0 -76498.919 0.055295993 152164.21 16500 0 -76498.919 0 -76498.919 -0.033634004 152164.21 16600 0 -76498.919 0 -76498.919 -0.088771358 152164.22 16700 0 -76498.919 0 -76498.919 -0.091424724 152164.22 16800 0 -76498.919 0 -76498.919 0.07615078 152164.21 16900 0 -76498.919 0 -76498.919 0.014247221 152164.21 17000 0 -76498.919 0 -76498.919 -0.15154883 152164.22 17100 0 -76498.919 0 -76498.919 -0.049260414 152164.21 17200 0 -76498.919 0 -76498.919 -0.0038846783 152164.21 17300 0 -76498.919 0 -76498.919 0.0068883756 152164.21 17400 0 -76498.919 0 -76498.919 -0.021165691 152164.21 17500 0 -76498.919 0 -76498.919 0.084909585 152164.21 17600 0 -76498.919 0 -76498.919 0.17222555 152164.2 17700 0 -76498.919 0 -76498.919 0.0022928515 152164.21 17800 0 -76498.919 0 -76498.919 0.00044364634 152164.21 17900 0 -76498.919 0 -76498.919 0.081820902 152164.21 18000 0 -76498.919 0 -76498.919 -0.072064819 152164.21 18100 0 -76498.919 0 -76498.919 -0.24600521 152164.22 18200 0 -76498.919 0 -76498.919 -0.0046541982 152164.21 18300 0 -76498.919 0 -76498.919 0.0062321734 152164.21 18400 0 -76498.919 0 -76498.919 -0.013498041 152164.21 18500 0 -76498.919 0 -76498.919 -0.096777787 152164.22 18600 0 -76498.919 0 -76498.919 -0.010704947 152164.21 18700 0 -76498.919 0 -76498.919 0.13582303 152164.2 18800 0 -76498.919 0 -76498.919 0.26175066 152164.2 18900 0 -76498.919 0 -76498.919 -0.0066318809 152164.21 19000 0 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0.028768792 152164.21 26300 0 -76498.919 0 -76498.919 -0.10352089 152164.22 26400 0 -76498.919 0 -76498.919 -0.0021006867 152164.21 26500 0 -76498.919 0 -76498.919 -0.0041610302 152164.21 26600 0 -76498.919 0 -76498.919 0.13589906 152164.2 26700 0 -76498.919 0 -76498.919 0.084192136 152164.21 26800 0 -76498.919 0 -76498.919 0.0023211031 152164.21 26900 0 -76498.919 0 -76498.919 0.023725113 152164.21 27000 0 -76498.919 0 -76498.919 -0.032613967 152164.21 27100 0 -76498.919 0 -76498.919 -0.025465549 152164.21 27200 0 -76498.919 0 -76498.919 -0.034096355 152164.21 27300 0 -76498.919 0 -76498.919 0.036436923 152164.21 27400 0 -76498.919 0 -76498.919 0.006923374 152164.21 27500 0 -76498.919 0 -76498.919 -0.075484165 152164.21 27600 0 -76498.919 0 -76498.919 -0.016796834 152164.21 27700 0 -76498.919 0 -76498.919 0.0065478004 152164.21 27800 0 -76498.919 0 -76498.919 -0.02700603 152164.21 27900 0 -76498.919 0 -76498.919 -0.025111338 152164.21 28000 0 -76498.919 0 -76498.919 -0.022199006 152164.21 28100 0 -76498.919 0 -76498.919 -0.024992412 152164.21 28200 0 -76498.919 0 -76498.919 -0.0058541709 152164.21 28300 0 -76498.919 0 -76498.919 0.009923569 152164.21 28359 0 -76498.919 0 -76498.919 -7.7835991e-05 152164.21 Loop time of 251.558 on 32 procs for 20099 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.9194309 -76498.9194975 -76498.9194975 Force two-norm initial, final = 0.111429 9.43099e-05 Force max component initial, final = 0.0948228 1.39802e-05 Final line search alpha, max atom move = 1 1.39802e-05 Iterations, force evaluations = 20099 51446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.28 | 184.38 | 202.6 | 145.7 | 73.29 Neigh | 8.7719 | 19.021 | 22.638 | 108.6 | 7.56 Comm | 14.981 | 34.536 | 77.614 | 379.9 | 13.73 Output | 0.019783 | 0.020124 | 0.021502 | 0.3 | 0.01 Modify | 0.066973 | 0.10579 | 0.15808 | 6.7 | 0.04 Other | | 13.5 | | | 5.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 10538 Dangerous builds = 7016 print "GAMMA: $a $b ${ener}" GAMMA: 0 14 -76498.9194975074 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 15*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-15y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76199.13 0 -76199.13 3155.6522 100 0 -76484.007 0 -76484.007 -3360.5806 200 0 -76494.963 0 -76494.963 -4101.9298 300 0 -76497.568 0 -76497.568 -2513.639 400 0 -76498.003 0 -76498.003 -1878.5738 500 0 -76498.372 0 -76498.372 -1342.0452 600 0 -76498.882 0 -76498.882 -168.71861 700 0 -76498.925 0 -76498.925 70.346888 800 0 -76498.933 0 -76498.933 136.67233 900 0 -76498.947 0 -76498.947 277.10685 1000 0 -76498.965 0 -76498.965 645.56904 1100 0 -76498.966 0 -76498.966 673.03338 1200 0 -76498.966 0 -76498.966 685.14499 1300 0 -76498.966 0 -76498.966 688.48924 1400 0 -76498.966 0 -76498.966 788.74155 1500 0 -76498.966 0 -76498.966 786.73181 1600 0 -76498.966 0 -76498.966 785.50966 1700 0 -76498.967 0 -76498.967 784.66995 1800 0 -76498.967 0 -76498.967 783.75231 1900 0 -76498.967 0 -76498.967 782.61286 2000 0 -76498.967 0 -76498.967 781.9619 2100 0 -76498.967 0 -76498.967 781.40328 2200 0 -76498.967 0 -76498.967 780.95051 2300 0 -76498.967 0 -76498.967 780.3379 2400 0 -76498.967 0 -76498.967 780.01776 2500 0 -76498.967 0 -76498.967 779.81147 2600 0 -76498.967 0 -76498.967 779.70078 2700 0 -76498.967 0 -76498.967 779.64601 2800 0 -76498.967 0 -76498.967 779.60399 2900 0 -76498.967 0 -76498.967 779.55827 3000 0 -76498.967 0 -76498.967 779.54713 3100 0 -76498.967 0 -76498.967 779.53852 3167 0 -76498.967 0 -76498.967 779.52747 Loop time of 43.0715 on 32 procs for 3167 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76199.1298927 -76498.9665247 -76498.9665247 Force two-norm initial, final = 162.388 7.72642e-05 Force max component initial, final = 16.4461 8.91087e-06 Final line search alpha, max atom move = 1 8.91087e-06 Iterations, force evaluations = 3167 9901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.098 | 34.961 | 39.321 | 80.9 | 81.17 Neigh | 0.0025005 | 0.0055178 | 0.0066969 | 1.9 | 0.01 Comm | 2.5772 | 6.4138 | 14.476 | 164.5 | 14.89 Output | 0.0030048 | 0.0030959 | 0.0033095 | 0.1 | 0.01 Modify | 0.013914 | 0.018766 | 0.023603 | 1.7 | 0.04 Other | | 1.669 | | | 3.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2633.25 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.9 ave 39713 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090078 Ave neighs/atom = 126.166 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3167 0 -76498.967 0 -76498.967 779.52747 3169 0 -76498.967 0 -76498.967 779.52801 Loop time of 0.0339492 on 32 procs for 2 steps with 8640 atoms 60.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.9665247 -76498.9665247 -76498.9665247 Force two-norm initial, final = 7.72642e-05 6.66285e-05 Force max component initial, final = 8.91087e-06 9.18128e-06 Final line search alpha, max atom move = 1 9.18128e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01309 | 0.018215 | 0.020457 | 1.9 | 53.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012209 | 0.0033336 | 0.0078778 | 4.0 | 9.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 1.0267e-05 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01239 | | | 36.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3169 0 -76498.967 0 -76498.967 779.52801 152119.73 3200 0 -76499.166 0 -76499.166 0.32984702 152163.91 3300 0 -76499.168 0 -76499.168 -0.98161655 152163.28 3400 0 -76499.168 0 -76499.168 0.57799889 152163.35 3500 0 -76499.168 0 -76499.168 -0.070643988 152163.4 3600 0 -76499.168 0 -76499.168 -0.0088126147 152163.35 3700 0 -76499.168 0 -76499.168 3.1709633 152163.32 3800 0 -76499.168 0 -76499.168 -0.46798031 152163.53 3900 0 -76499.168 0 -76499.168 0.34145768 152163.49 4000 0 -76499.168 0 -76499.168 -0.012159781 152163.53 4100 0 -76499.168 0 -76499.168 -1.5202938 152163.61 4200 0 -76499.168 0 -76499.168 -19.520695 152164.63 4300 0 -76499.168 0 -76499.168 -0.76635345 152163.64 4400 0 -76499.169 0 -76499.169 -0.23737175 152163.63 4500 0 -76499.169 0 -76499.169 0.034566687 152163.75 4600 0 -76499.169 0 -76499.169 -1.3563986 152163.84 4700 0 -76499.169 0 -76499.169 -0.096882724 152163.77 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32300 0 -76499.169 0 -76499.169 0.030263448 152164.02 32400 0 -76499.169 0 -76499.169 -0.051562302 152164.03 32500 0 -76499.169 0 -76499.169 -0.025448515 152164.03 32600 0 -76499.169 0 -76499.169 0.083182512 152164.02 32700 0 -76499.169 0 -76499.169 -0.0019251373 152164.03 32800 0 -76499.169 0 -76499.169 0.068173586 152164.02 32900 0 -76499.169 0 -76499.169 -0.0086120613 152164.03 33000 0 -76499.169 0 -76499.169 -0.10629917 152164.03 33100 0 -76499.169 0 -76499.169 0.27250839 152164.01 33169 0 -76499.169 0 -76499.169 -0.0022329419 152164.03 Loop time of 412.919 on 32 procs for 30000 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.9665247 -76499.1689665 -76499.1689665 Force two-norm initial, final = 345.803 0.000798343 Force max component initial, final = 328.883 0.000368233 Final line search alpha, max atom move = 1 0.000368233 Iterations, force evaluations = 30000 68483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.81 | 256.66 | 272.18 | 76.6 | 62.16 Neigh | 39.13 | 84.687 | 100.76 | 229.1 | 20.51 Comm | 25.929 | 52.527 | 110.66 | 410.3 | 12.72 Output | 0.029664 | 0.029982 | 0.032389 | 0.3 | 0.01 Modify | 0.09233 | 0.13747 | 0.18062 | 5.8 | 0.03 Other | | 18.88 | | | 4.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 46896 Dangerous builds = 45025 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33169 0 -76499.169 0 -76499.169 -0.0022329419 152164.03 33200 0 -76499.169 0 -76499.169 -0.00027836968 152164.03 33300 0 -76499.169 0 -76499.169 0.087691507 152164.02 33400 0 -76499.169 0 -76499.169 0.013384431 152164.02 33500 0 -76499.169 0 -76499.169 0.051573224 152164.02 33600 0 -76499.169 0 -76499.169 -0.08561231 152164.03 33700 0 -76499.169 0 -76499.169 -0.11351517 152164.03 33800 0 -76499.169 0 -76499.169 -0.047239708 152164.03 33900 0 -76499.169 0 -76499.169 -0.016846746 152164.03 34000 0 -76499.169 0 -76499.169 -0.023818172 152164.03 34100 0 -76499.169 0 -76499.169 0.0080096787 152164.02 34200 0 -76499.169 0 -76499.169 0.00085943473 152164.03 34300 0 -76499.169 0 -76499.169 0.0046696406 152164.03 34400 0 -76499.169 0 -76499.169 0.1195549 152164.02 34500 0 -76499.169 0 -76499.169 -0.011876438 152164.03 34600 0 -76499.169 0 -76499.169 0.027568632 152164.02 34700 0 -76499.169 0 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0.00018150324 152164.03 Loop time of 196.439 on 32 procs for 16076 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1689665 -76499.1689704 -76499.1689704 Force two-norm initial, final = 0.000798497 7.21638e-05 Force max component initial, final = 0.000368616 3.11894e-05 Final line search alpha, max atom move = 1 3.11894e-05 Iterations, force evaluations = 16076 40468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 144.7 | 160.04 | 132.5 | 73.66 Neigh | 6.2609 | 13.535 | 16.096 | 91.6 | 6.89 Comm | 11.335 | 27.313 | 60.995 | 332.7 | 13.90 Output | 0.015981 | 0.016202 | 0.017481 | 0.2 | 0.01 Modify | 0.053999 | 0.077941 | 0.096675 | 4.0 | 0.04 Other | | 10.8 | | | 5.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 7492 Dangerous builds = 4831 print "GAMMA: $a $b ${ener}" GAMMA: 0 15 -76499.1689703982 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 16*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-16y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76177.085 0 -76177.085 3482.0582 100 0 -76484.701 0 -76484.701 -3326.4628 200 0 -76495.568 0 -76495.568 -4143.4818 300 0 -76497.147 0 -76497.147 -3300.3365 400 0 -76498.128 0 -76498.128 -2192.803 500 0 -76499.004 0 -76499.004 -685.73912 600 0 -76499.131 0 -76499.131 -52.830889 700 0 -76499.145 0 -76499.145 46.029599 800 0 -76499.158 0 -76499.158 248.91562 900 0 -76499.165 0 -76499.165 269.40598 1000 0 -76499.168 0 -76499.168 312.82522 1100 0 -76499.177 0 -76499.177 532.98434 1200 0 -76499.178 0 -76499.178 550.65444 1300 0 -76499.179 0 -76499.179 591.17251 1400 0 -76499.18 0 -76499.18 647.98783 1500 0 -76499.18 0 -76499.18 662.07109 1600 0 -76499.18 0 -76499.18 696.6187 1700 0 -76499.181 0 -76499.181 710.06411 1800 0 -76499.181 0 -76499.181 748.51688 1900 0 -76499.181 0 -76499.181 750.59021 2000 0 -76499.181 0 -76499.181 757.34572 2100 0 -76499.181 0 -76499.181 761.15132 2200 0 -76499.181 0 -76499.181 772.15824 2300 0 -76499.181 0 -76499.181 775.32159 2400 0 -76499.181 0 -76499.181 775.28352 2500 0 -76499.181 0 -76499.181 775.35626 2600 0 -76499.181 0 -76499.181 775.4472 2700 0 -76499.181 0 -76499.181 775.52164 2800 0 -76499.181 0 -76499.181 775.7132 2900 0 -76499.181 0 -76499.181 775.94354 3000 0 -76499.181 0 -76499.181 775.95942 3100 0 -76499.181 0 -76499.181 775.99195 3200 0 -76499.181 0 -76499.181 776.01107 3264 0 -76499.181 0 -76499.181 776.12565 Loop time of 59.1702 on 32 procs for 3264 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76177.0847398 -76499.1807692 -76499.1807692 Force two-norm initial, final = 175.702 6.25685e-05 Force max component initial, final = 18.6146 1.35732e-05 Final line search alpha, max atom move = 1 1.35732e-05 Iterations, force evaluations = 3264 13684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.624 | 48.28 | 54.253 | 95.0 | 81.60 Neigh | 0.0016701 | 0.0036838 | 0.0044889 | 1.5 | 0.01 Comm | 3.4156 | 8.7867 | 20.059 | 195.7 | 14.85 Output | 0.0030971 | 0.0031728 | 0.0034008 | 0.1 | 0.01 Modify | 0.0197 | 0.025854 | 0.031952 | 2.1 | 0.04 Other | | 2.07 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34053 ave 39724 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089696 Ave neighs/atom = 126.122 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3264 0 -76499.181 0 -76499.181 776.12565 3265 0 -76499.181 0 -76499.181 776.12713 Loop time of 0.0263551 on 32 procs for 1 steps with 8640 atoms 58.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1807692 -76499.1807692 -76499.1807692 Force two-norm initial, final = 6.25685e-05 7.18473e-05 Force max component initial, final = 1.35732e-05 2.4566e-05 Final line search alpha, max atom move = 1 2.4566e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080152 | 0.01123 | 0.012584 | 1.5 | 42.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073862 | 0.0020497 | 0.0049758 | 3.2 | 7.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.482e-06 | 1.1921e-05 | 0.1 | 0.02 Other | | 0.01307 | | | 49.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3265 0 -76499.181 0 -76499.181 776.12713 152119.73 3300 0 -76499.379 0 -76499.379 -0.97290123 152163.48 3400 0 -76499.38 0 -76499.38 2.6665252 152162.55 3500 0 -76499.381 0 -76499.381 3.1706101 152162.95 3600 0 -76499.381 0 -76499.381 7.2503263 152163.21 3700 0 -76499.381 0 -76499.381 -0.097929002 152163.22 3800 0 -76499.381 0 -76499.381 0.34923455 152163.44 3900 0 -76499.381 0 -76499.381 -0.0012182159 152163.17 4000 0 -76499.381 0 -76499.381 -1.7981147 152163.29 4100 0 -76499.381 0 -76499.381 3.6718197 152163 4200 0 -76499.381 0 -76499.381 0.73876355 152163.17 4300 0 -76499.381 0 -76499.381 2.2298856 152163.13 4400 0 -76499.381 0 -76499.381 -0.22868844 152163.24 4500 0 -76499.381 0 -76499.381 0.077715196 152163.23 4600 0 -76499.381 0 -76499.381 -0.018655738 152163.27 4700 0 -76499.381 0 -76499.381 -0.064266691 152163.3 4800 0 -76499.381 0 -76499.381 0.10668047 152163.31 4900 0 -76499.381 0 -76499.381 1.4338638 152163.44 5000 0 -76499.381 0 -76499.381 -0.26431805 152163.56 5100 0 -76499.381 0 -76499.381 -0.049981808 152163.55 5200 0 -76499.381 0 -76499.381 0.077731341 152163.55 5300 0 -76499.381 0 -76499.381 1.4620118 152163.62 5400 0 -76499.381 0 -76499.381 -0.24920705 152163.72 5500 0 -76499.381 0 -76499.381 0.36143309 152163.69 5600 0 -76499.381 0 -76499.381 -0.17760396 152163.72 5700 0 -76499.381 0 -76499.381 -0.46064154 152163.74 5800 0 -76499.382 0 -76499.382 0.034631507 152163.76 5900 0 -76499.382 0 -76499.382 -0.024569333 152163.75 6000 0 -76499.382 0 -76499.382 -0.55079858 152163.77 6100 0 -76499.382 0 -76499.382 -0.53786914 152163.78 6200 0 -76499.382 0 -76499.382 -0.3399813 152163.77 6300 0 -76499.382 0 -76499.382 -0.018299595 152163.75 6400 0 -76499.382 0 -76499.382 0.0033722551 152163.75 6500 0 -76499.382 0 -76499.382 -0.058980443 152163.76 6600 0 -76499.382 0 -76499.382 0.019263862 152163.75 6700 0 -76499.382 0 -76499.382 -0.27053897 152163.77 6800 0 -76499.382 0 -76499.382 -0.24831292 152163.77 6900 0 -76499.382 0 -76499.382 -0.20681658 152163.77 7000 0 -76499.382 0 -76499.382 -0.56531827 152163.9 7100 0 -76499.382 0 -76499.382 -0.00048960745 152163.87 7200 0 -76499.382 0 -76499.382 0.0054596138 152163.86 7300 0 -76499.382 0 -76499.382 -0.38199838 152163.88 7400 0 -76499.382 0 -76499.382 -0.1118367 152163.86 7500 0 -76499.382 0 -76499.382 -0.08435981 152163.86 7600 0 -76499.382 0 -76499.382 -0.018063276 152163.86 7700 0 -76499.382 0 -76499.382 -0.30168929 152163.87 7800 0 -76499.382 0 -76499.382 0.22616413 152163.82 7900 0 -76499.382 0 -76499.382 -0.012848461 152163.84 8000 0 -76499.382 0 -76499.382 0.036712488 152163.83 8100 0 -76499.382 0 -76499.382 -0.020595243 152163.84 8200 0 -76499.382 0 -76499.382 0.01674082 152163.83 8300 0 -76499.382 0 -76499.382 -0.009694 152163.8 8400 0 -76499.382 0 -76499.382 0.0076011592 152163.8 8500 0 -76499.382 0 -76499.382 -0.087691113 152163.81 8600 0 -76499.382 0 -76499.382 -0.0113425 152163.8 8700 0 -76499.382 0 -76499.382 -0.0011181883 152163.8 8800 0 -76499.382 0 -76499.382 -0.11314327 152163.82 8900 0 -76499.382 0 -76499.382 -0.035254979 152163.81 9000 0 -76499.382 0 -76499.382 0.0040150765 152163.81 9100 0 -76499.382 0 -76499.382 0.010607816 152163.8 9200 0 -76499.382 0 -76499.382 -0.001382152 152163.81 9300 0 -76499.382 0 -76499.382 -0.023230867 152163.81 9400 0 -76499.382 0 -76499.382 0.11843971 152163.8 9500 0 -76499.382 0 -76499.382 -0.039275014 152163.81 9600 0 -76499.382 0 -76499.382 -0.0240009 152163.81 9700 0 -76499.382 0 -76499.382 -0.023669611 152163.81 9800 0 -76499.382 0 -76499.382 0.13702894 152163.8 9900 0 -76499.382 0 -76499.382 0.0042038309 152163.81 10000 0 -76499.382 0 -76499.382 0.0045690331 152163.82 10100 0 -76499.382 0 -76499.382 -0.037338301 152163.82 10200 0 -76499.382 0 -76499.382 0.0047483068 152163.82 10300 0 -76499.382 0 -76499.382 0.016668749 152163.82 10400 0 -76499.382 0 -76499.382 0.078526743 152163.81 10500 0 -76499.382 0 -76499.382 0.057142598 152163.81 10600 0 -76499.382 0 -76499.382 -0.086295157 152163.82 10700 0 -76499.382 0 -76499.382 0.18240516 152163.81 10800 0 -76499.382 0 -76499.382 0.074657919 152163.81 10900 0 -76499.382 0 -76499.382 0.2631735 152163.8 10986 0 -76456.673 0 -76456.673 -401.59214 152163.82 Loop time of 122.522 on 32 procs for 7721 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1807692 -76499.3817014 -76456.6731309 Force two-norm initial, final = 344.577 67.6456 Force max component initial, final = 327.67 47.0022 Final line search alpha, max atom move = 4.94153e-06 0.000232263 Iterations, force evaluations = 7721 24248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.128 | 87.48 | 95.721 | 91.8 | 71.40 Neigh | 5.5235 | 11.953 | 14.216 | 86.1 | 9.76 Comm | 7.2832 | 16.728 | 36.995 | 256.1 | 13.65 Output | 0.007612 | 0.007757 | 0.0082476 | 0.2 | 0.01 Modify | 0.031965 | 0.050554 | 0.07513 | 5.0 | 0.04 Other | | 6.302 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059.6 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089906 Ave neighs/atom = 126.147 Neighbor list builds = 6617 Dangerous builds = 4930 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10986 0 -76499.382 0 -76499.382 -0.13414287 152163.82 11000 0 -76499.382 0 -76499.382 -0.061916994 152163.82 11100 0 -76499.382 0 -76499.382 0.044452665 152163.81 11200 0 -76499.382 0 -76499.382 -0.071047341 152163.82 11300 0 -76499.382 0 -76499.382 0.48811249 152163.79 11400 0 -76499.382 0 -76499.382 -0.0019305516 152163.82 11500 0 -76499.382 0 -76499.382 -0.0067873916 152163.82 11600 0 -76499.382 0 -76499.382 0.032785279 152163.82 11700 0 -76499.382 0 -76499.382 -0.053043106 152163.82 11800 0 -76499.382 0 -76499.382 -0.019132922 152163.82 11900 0 -76499.382 0 -76499.382 0.022639704 152163.82 12000 0 -76499.382 0 -76499.382 -6.3482935e-05 152163.82 12100 0 -76499.382 0 -76499.382 -0.0030622262 152163.82 12200 0 -76499.382 0 -76499.382 -0.16620863 152163.83 12300 0 -76499.382 0 -76499.382 0.018028316 152163.82 12400 0 -76499.382 0 -76499.382 0.0020423314 152163.82 12500 0 -76499.382 0 -76499.382 0.0055936697 152163.82 12600 0 -76499.382 0 -76499.382 -0.001128388 152163.82 12700 0 -76499.382 0 -76499.382 0.00021611499 152163.82 12800 0 -76499.382 0 -76499.382 -0.01441386 152163.82 12900 0 -76499.382 0 -76499.382 -0.0010572988 152163.82 13000 0 -76499.382 0 -76499.382 -0.0028022113 152163.82 13100 0 -76499.382 0 -76499.382 0.0041494737 152163.82 13200 0 -76499.382 0 -76499.382 0.0039819396 152163.82 13300 0 -76499.382 0 -76499.382 0.085244749 152163.82 13400 0 -76499.382 0 -76499.382 0.11751671 152163.82 13500 0 -76499.382 0 -76499.382 -0.0002326795 152163.82 13600 0 -76499.382 0 -76499.382 -0.25927042 152163.84 13700 0 -76499.382 0 -76499.382 -0.11025334 152163.83 13800 0 -76499.382 0 -76499.382 -0.053459577 152163.82 13900 0 -76499.382 0 -76499.382 0.024982036 152163.82 14000 0 -76499.382 0 -76499.382 -0.0038847213 152163.82 14100 0 -76499.382 0 -76499.382 0.0010359941 152163.82 14200 0 -76499.382 0 -76499.382 -0.0780499 152163.83 14300 0 -76499.382 0 -76499.382 0.10635717 152163.82 14400 0 -76499.382 0 -76499.382 -0.0042484095 152163.82 14500 0 -76499.382 0 -76499.382 0.036379388 152163.82 14600 0 -76499.382 0 -76499.382 -0.11598502 152163.83 14700 0 -76499.382 0 -76499.382 -0.0012385112 152163.82 14800 0 -76499.382 0 -76499.382 0.14661171 152163.81 14900 0 -76499.382 0 -76499.382 -1.9118236 152163.95 15000 0 -76499.382 0 -76499.382 0.011310081 152163.82 15100 0 -76499.382 0 -76499.382 0.0043580199 152163.82 15200 0 -76499.382 0 -76499.382 -0.0010011995 152163.82 15300 0 -76499.382 0 -76499.382 0.071335755 152163.82 15400 0 -76499.382 0 -76499.382 -0.025197264 152163.83 15500 0 -76499.382 0 -76499.382 -0.0010883247 152163.82 15600 0 -76499.382 0 -76499.382 -0.0011354316 152163.82 15700 0 -76499.382 0 -76499.382 0.16832945 152163.81 15800 0 -76499.382 0 -76499.382 2.0301611e-05 152163.82 15900 0 -76499.382 0 -76499.382 -0.026383672 152163.83 16000 0 -76499.382 0 -76499.382 -0.45485169 152163.85 16100 0 -76499.382 0 -76499.382 0.0057582998 152163.82 16200 0 -76499.382 0 -76499.382 0.0163548 152163.82 16300 0 -76499.382 0 -76499.382 -0.00035612892 152163.82 16400 0 -76499.382 0 -76499.382 0.033617828 152163.82 16500 0 -76499.382 0 -76499.382 -0.42824498 152163.85 16600 0 -76499.382 0 -76499.382 0.030829499 152163.82 16700 0 -76499.382 0 -76499.382 0.037206991 152163.82 16800 0 -76499.382 0 -76499.382 -0.0066798645 152163.82 16900 0 -76499.382 0 -76499.382 -0.0091990009 152163.82 17000 0 -76499.382 0 -76499.382 0.00065556267 152163.82 17100 0 -76499.382 0 -76499.382 0.028100405 152163.82 17200 0 -76499.382 0 -76499.382 0.0050387473 152163.82 17300 0 -76499.382 0 -76499.382 0.0023696276 152163.83 17400 0 -76499.382 0 -76499.382 -0.10186406 152163.83 17500 0 -76499.382 0 -76499.382 0.34611877 152163.81 17600 0 -76499.382 0 -76499.382 -0.0037731679 152163.83 17700 0 -76499.382 0 -76499.382 0.0086695828 152163.83 17800 0 -76499.382 0 -76499.382 0.0001343757 152163.83 17900 0 -76499.382 0 -76499.382 -0.018137167 152163.83 18000 0 -76499.382 0 -76499.382 -0.00222278 152163.83 18100 0 -76499.382 0 -76499.382 -0.0049472887 152163.83 18200 0 -76499.382 0 -76499.382 -0.0026476328 152163.83 18300 0 -76499.382 0 -76499.382 -0.051059775 152163.83 18400 0 -76499.382 0 -76499.382 -0.016827207 152163.83 18500 0 -76499.382 0 -76499.382 0.061818378 152163.82 18600 0 -76499.382 0 -76499.382 -0.014412204 152163.83 18700 0 -76499.382 0 -76499.382 0.0054575907 152163.82 18800 0 -76499.382 0 -76499.382 0.0070423567 152163.82 18900 0 -76499.382 0 -76499.382 -0.0031025491 152163.82 19000 0 -76499.382 0 -76499.382 -0.012004753 152163.82 19100 0 -76499.382 0 -76499.382 0.00043175558 152163.82 19200 0 -76499.382 0 -76499.382 -0.01996633 152163.83 19300 0 -76499.382 0 -76499.382 -0.0006216365 152163.82 19400 0 -76499.382 0 -76499.382 0.01282403 152163.82 19500 0 -76499.382 0 -76499.382 -0.001355767 152163.82 19600 0 -76499.382 0 -76499.382 0.23160756 152163.81 19700 0 -76499.382 0 -76499.382 -0.056493322 152163.83 19800 0 -76499.382 0 -76499.382 0.0014246977 152163.82 19900 0 -76499.382 0 -76499.382 -0.00092873139 152163.82 20000 0 -76499.382 0 -76499.382 -0.0045074242 152163.82 20100 0 -76499.382 0 -76499.382 -0.0024142656 152163.82 20200 0 -76499.382 0 -76499.382 0.0039145959 152163.82 20300 0 -76499.382 0 -76499.382 -0.092535593 152163.83 20400 0 -76499.382 0 -76499.382 -0.00074597945 152163.82 20500 0 -76499.382 0 -76499.382 0.060500424 152163.82 20600 0 -76499.382 0 -76499.382 -0.005105946 152163.82 20700 0 -76499.382 0 -76499.382 0.0036119497 152163.82 20800 0 -76499.382 0 -76499.382 -0.072253496 152163.83 20900 0 -76499.382 0 -76499.382 0.11492555 152163.82 21000 0 -76499.382 0 -76499.382 0.0032294678 152163.82 21100 0 -76499.382 0 -76499.382 -0.014029416 152163.82 21200 0 -76499.382 0 -76499.382 -0.0014692217 152163.82 21300 0 -76499.382 0 -76499.382 -0.14161843 152163.83 21400 0 -76499.382 0 -76499.382 -0.02138121 152163.82 21500 0 -76499.382 0 -76499.382 -0.022786495 152163.82 21600 0 -76499.382 0 -76499.382 0.0022809092 152163.82 21700 0 -76499.382 0 -76499.382 -0.0056310944 152163.82 21800 0 -76499.382 0 -76499.382 -0.015966104 152163.82 21900 0 -76499.382 0 -76499.382 0.023135746 152163.82 22000 0 -76499.382 0 -76499.382 -0.027381243 152163.83 22100 0 -76499.382 0 -76499.382 0.0016348113 152163.82 22200 0 -76499.382 0 -76499.382 -0.071614164 152163.83 22300 0 -76499.382 0 -76499.382 0.0053559967 152163.82 22400 0 -76499.382 0 -76499.382 -0.016501406 152163.82 22500 0 -76499.382 0 -76499.382 0.010306278 152163.82 22567 0 -76499.382 0 -76499.382 -0.0069472556 152163.82 Loop time of 142.829 on 32 procs for 11581 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3817014 -76499.3817125 -76499.3817125 Force two-norm initial, final = 0.0385112 0.00888196 Force max component initial, final = 0.0308605 0.00770449 Final line search alpha, max atom move = 0.000228126 1.75759e-06 Iterations, force evaluations = 11581 29483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.13 | 105.48 | 116.08 | 112.6 | 73.85 Neigh | 4.5445 | 9.8143 | 11.673 | 78.0 | 6.87 Comm | 8.3412 | 19.709 | 44.113 | 286.9 | 13.80 Output | 0.011423 | 0.0117 | 0.012652 | 0.2 | 0.01 Modify | 0.03887 | 0.062132 | 0.096859 | 6.1 | 0.04 Other | | 7.752 | | | 5.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 5432 Dangerous builds = 3538 print "GAMMA: $a $b ${ener}" GAMMA: 0 16 -76499.3817124743 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 17*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-17y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76156.372 0 -76156.372 3828.7691 100 0 -76487.438 0 -76487.438 -3587.1028 200 0 -76496.281 0 -76496.281 -4092.1907 300 0 -76497.01 0 -76497.01 -3679.6658 400 0 -76497.495 0 -76497.495 -3290.914 500 0 -76498.312 0 -76498.312 -2421.8368 600 0 -76499.199 0 -76499.199 -741.96784 700 0 -76499.312 0 -76499.312 -120.7121 800 0 -76499.342 0 -76499.342 254.33911 900 0 -76499.348 0 -76499.348 320.48879 1000 0 -76499.351 0 -76499.351 384.41242 1100 0 -76499.354 0 -76499.354 474.7577 1200 0 -76499.357 0 -76499.357 578.9227 1300 0 -76499.357 0 -76499.357 597.69633 1400 0 -76499.357 0 -76499.357 629.8155 1500 0 -76499.358 0 -76499.358 654.66981 1600 0 -76499.358 0 -76499.358 671.99061 1700 0 -76499.358 0 -76499.358 692.10287 1800 0 -76499.358 0 -76499.358 723.43348 1900 0 -76499.358 0 -76499.358 756.2372 2000 0 -76499.358 0 -76499.358 757.9491 2100 0 -76499.358 0 -76499.358 775.663 2200 0 -76499.358 0 -76499.358 774.56205 2300 0 -76499.358 0 -76499.358 773.82024 2400 0 -76499.358 0 -76499.358 773.28867 2500 0 -76499.358 0 -76499.358 772.81427 2600 0 -76499.358 0 -76499.358 772.49052 2700 0 -76499.358 0 -76499.358 772.44037 2800 0 -76499.358 0 -76499.358 772.50259 2873 0 -76499.358 0 -76499.358 772.53878 Loop time of 46.2569 on 32 procs for 2873 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76156.3717194 -76499.3583964 -76499.3583964 Force two-norm initial, final = 189.958 9.54509e-05 Force max component initial, final = 20.9325 1.70243e-05 Final line search alpha, max atom move = 1 1.70243e-05 Iterations, force evaluations = 2873 10678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.171 | 37.683 | 42.364 | 83.4 | 81.47 Neigh | 0.0016699 | 0.0036864 | 0.004488 | 1.5 | 0.01 Comm | 2.667 | 6.8533 | 15.461 | 170.7 | 14.82 Output | 0.0027542 | 0.002827 | 0.0030415 | 0.1 | 0.01 Modify | 0.014809 | 0.020151 | 0.024844 | 1.9 | 0.04 Other | | 1.694 | | | 3.66 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34058.2 ave 39716 max 17990 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089864 Ave neighs/atom = 126.142 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2873 0 -76499.358 0 -76499.358 772.53878 2874 0 -76499.358 0 -76499.358 772.54187 Loop time of 0.025419 on 32 procs for 1 steps with 8640 atoms 51.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3583964 -76499.3583964 -76499.3583964 Force two-norm initial, final = 9.54509e-05 8.65778e-05 Force max component initial, final = 1.70243e-05 1.66905e-05 Final line search alpha, max atom move = 1 1.66905e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079789 | 0.011224 | 0.012561 | 1.5 | 44.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072289 | 0.0020479 | 0.0050209 | 3.2 | 8.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.3181e-06 | 1.2875e-05 | 0.1 | 0.02 Other | | 0.01214 | | | 47.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2874 0 -76499.358 0 -76499.358 772.54187 152119.73 2900 0 -76499.555 0 -76499.555 8.6021426 152162.58 3000 0 -76499.557 0 -76499.557 -0.1637657 152162.82 3100 0 -76499.557 0 -76499.557 0.27913638 152163.04 3200 0 -76499.557 0 -76499.557 -5.7452013 152163.23 3300 0 -76499.557 0 -76499.557 -1.247238 152162.95 3400 0 -76499.557 0 -76499.557 0.91419072 152162.93 3500 0 -76499.557 0 -76499.557 -0.41274527 152163.06 3600 0 -76499.557 0 -76499.557 0.20495349 152162.98 3700 0 -76499.557 0 -76499.557 0.097242302 152163.21 3800 0 -76499.557 0 -76499.557 0.79537789 152163.15 3900 0 -76499.557 0 -76499.557 -0.22482871 152163.18 4000 0 -76499.557 0 -76499.557 1.2854245 152163.14 4100 0 -76499.557 0 -76499.557 0.5163506 152163.19 4200 0 -76499.557 0 -76499.557 -0.54538397 152163.26 4300 0 -76499.557 0 -76499.557 -0.31675943 152163.52 4400 0 -76499.557 0 -76499.557 -0.99454925 152163.56 4500 0 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-0.01136908 152163.6 21300 0 -76499.558 0 -76499.558 -0.0099393091 152163.6 21400 0 -76499.558 0 -76499.558 0.00029950987 152163.6 21500 0 -76499.558 0 -76499.558 0.011030248 152163.6 21600 0 -76499.558 0 -76499.558 -0.011239411 152163.61 21700 0 -76499.558 0 -76499.558 0.0022719602 152163.6 21800 0 -76499.558 0 -76499.558 -0.0055374268 152163.6 21900 0 -76499.558 0 -76499.558 -0.0025616442 152163.6 22000 0 -76499.558 0 -76499.558 0.020447485 152163.6 22100 0 -76499.558 0 -76499.558 -3.4106915e-05 152163.6 22200 0 -76499.558 0 -76499.558 -0.0067744201 152163.6 22300 0 -76499.558 0 -76499.558 0.10223772 152163.6 22400 0 -76499.558 0 -76499.558 0.016540489 152163.6 22500 0 -76499.558 0 -76499.558 0.089625214 152163.6 22600 0 -76499.558 0 -76499.558 -0.010934384 152163.61 22700 0 -76499.558 0 -76499.558 0.20091319 152163.6 22800 0 -76499.558 0 -76499.558 -0.0002562016 152163.61 22900 0 -76499.558 0 -76499.558 -0.45980073 152163.63 23000 0 -76499.558 0 -76499.558 -0.0020817599 152163.61 23100 0 -76499.558 0 -76499.558 -0.016273301 152163.61 23200 0 -76499.558 0 -76499.558 0.00087205223 152163.61 23300 0 -76499.558 0 -76499.558 -0.00038483697 152163.61 23400 0 -76499.558 0 -76499.558 0.058168295 152163.6 23500 0 -76499.558 0 -76499.558 -5.6043996e-06 152163.61 23596 0 -76499.558 0 -76499.558 -0.00016063476 152163.61 Loop time of 284.241 on 32 procs for 20722 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3583964 -76499.5576196 -76499.5576196 Force two-norm initial, final = 343.163 9.81234e-05 Force max component initial, final = 326.301 1.67476e-05 Final line search alpha, max atom move = 1 1.67476e-05 Iterations, force evaluations = 20722 55001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.13 | 199.14 | 217.67 | 130.6 | 70.06 Neigh | 14.545 | 31.52 | 37.455 | 140.0 | 11.09 Comm | 16.603 | 38.545 | 84.128 | 380.5 | 13.56 Output | 0.020615 | 0.020983 | 0.022439 | 0.3 | 0.01 Modify | 0.07241 | 0.11539 | 0.17616 | 7.9 | 0.04 Other | | 14.9 | | | 5.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 17431 Dangerous builds = 14080 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23596 0 -76499.558 0 -76499.558 -0.00016063476 152163.61 23600 0 -76499.558 0 -76499.558 -0.0057668188 152163.61 23700 0 -76499.558 0 -76499.558 -0.022305172 152163.61 23800 0 -76499.558 0 -76499.558 0.035676312 152163.61 23900 0 -76499.558 0 -76499.558 0.0028132807 152163.61 23968 0 -76499.558 0 -76499.558 -0.00017847474 152163.61 Loop time of 4.56474 on 32 procs for 372 steps with 8640 atoms 77.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.5576196 -76499.5576196 -76499.5576196 Force two-norm initial, final = 9.81247e-05 9.90658e-05 Force max component initial, final = 1.67649e-05 3.97868e-05 Final line search alpha, max atom move = 1 3.97868e-05 Iterations, force evaluations = 372 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.56 | 3.3308 | 3.6796 | 20.9 | 72.97 Neigh | 0.11658 | 0.25308 | 0.30079 | 12.6 | 5.54 Comm | 0.25513 | 0.61699 | 1.39 | 51.1 | 13.52 Output | 0.00039911 | 0.00041414 | 0.00043988 | 0.0 | 0.01 Modify | 0.0012455 | 0.0019575 | 0.0028453 | 0.9 | 0.04 Other | | 0.3615 | | | 7.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 140 Dangerous builds = 87 print "GAMMA: $a $b ${ener}" GAMMA: 0 17 -76499.5576195631 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 18*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-18y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76137.502 0 -76137.502 4125.6158 100 0 -76487.969 0 -76487.969 -3656.819 200 0 -76496.457 0 -76496.457 -4202.8265 300 0 -76497.888 0 -76497.888 -3240.1272 400 0 -76499.28 0 -76499.28 -1143.9232 500 0 -76499.328 0 -76499.328 -972.58812 600 0 -76499.39 0 -76499.39 -660.93156 700 0 -76499.444 0 -76499.444 -280.14898 800 0 -76499.453 0 -76499.453 -199.72618 900 0 -76499.498 0 -76499.498 660.87398 1000 0 -76499.498 0 -76499.498 668.93282 1100 0 -76499.499 0 -76499.499 720.7047 1200 0 -76499.499 0 -76499.499 725.70387 1300 0 -76499.499 0 -76499.499 766.31496 1400 0 -76499.499 0 -76499.499 766.32378 1500 0 -76499.499 0 -76499.499 766.76623 1600 0 -76499.499 0 -76499.499 767.793 1700 0 -76499.499 0 -76499.499 768.02803 1800 0 -76499.499 0 -76499.499 768.27709 1900 0 -76499.499 0 -76499.499 768.61209 2000 0 -76499.499 0 -76499.499 768.9498 2100 0 -76499.499 0 -76499.499 768.95963 2200 0 -76499.499 0 -76499.499 768.98417 2300 0 -76499.499 0 -76499.499 768.99759 2400 0 -76499.499 0 -76499.499 769.02127 2500 0 -76499.499 0 -76499.499 769.06735 2600 0 -76499.499 0 -76499.499 769.04359 2700 0 -76499.499 0 -76499.499 769.03461 2800 0 -76499.499 0 -76499.499 769.03444 2808 0 -76499.499 0 -76499.499 769.03481 Loop time of 43.6977 on 32 procs for 2808 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76137.5020649 -76499.4993121 -76499.4993121 Force two-norm initial, final = 204.296 9.51886e-05 Force max component initial, final = 23.1879 1.50796e-05 Final line search alpha, max atom move = 1 1.50796e-05 Iterations, force evaluations = 2808 10122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 35.626 | 40.001 | 81.8 | 81.53 Neigh | 0.0016561 | 0.0036978 | 0.0044909 | 1.5 | 0.01 Comm | 2.5219 | 6.5048 | 15.123 | 170.2 | 14.89 Output | 0.0027237 | 0.0027858 | 0.0029573 | 0.1 | 0.01 Modify | 0.013548 | 0.019134 | 0.024318 | 2.0 | 0.04 Other | | 1.541 | | | 3.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34058.4 ave 39715 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089868 Ave neighs/atom = 126.142 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2808 0 -76499.499 0 -76499.499 769.03481 2809 0 -76499.499 0 -76499.499 769.03397 Loop time of 0.0271302 on 32 procs for 1 steps with 8640 atoms 57.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4993121 -76499.4993121 -76499.4993121 Force two-norm initial, final = 9.51886e-05 9.75281e-05 Force max component initial, final = 1.50796e-05 1.68527e-05 Final line search alpha, max atom move = 1 1.68527e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079529 | 0.011347 | 0.012752 | 1.5 | 41.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074172 | 0.0020894 | 0.0052431 | 3.4 | 7.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.9961e-06 | 1.1921e-05 | 0.1 | 0.03 Other | | 0.01369 | | | 50.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2809 0 -76499.499 0 -76499.499 769.03397 152119.73 2900 0 -76499.696 0 -76499.696 -4.3721378 152163.09 3000 0 -76499.696 0 -76499.696 -0.26934881 152162.79 3100 0 -76499.696 0 -76499.696 -0.16726489 152162.8 3200 0 -76499.696 0 -76499.696 0.52604854 152162.73 3300 0 -76499.696 0 -76499.696 2.8502124 152162.59 3400 0 -76499.696 0 -76499.696 2.2315166 152162.63 3500 0 -76499.696 0 -76499.696 -1.2191063 152162.96 3600 0 -76499.696 0 -76499.696 -0.1028945 152162.8 3700 0 -76499.696 0 -76499.696 -0.80033408 152162.84 3800 0 -76499.696 0 -76499.696 16.234489 152161.97 3900 0 -76499.696 0 -76499.696 0.3078612 152162.9 4000 0 -76499.696 0 -76499.696 0.031358295 152162.96 4100 0 -76499.696 0 -76499.696 1.8359579 152162.88 4200 0 -76499.696 0 -76499.696 1.3986604 152162.95 4300 0 -76499.696 0 -76499.696 -0.679795 152163.09 4400 0 -76499.696 0 -76499.696 0.66327117 152163.02 4500 0 -76499.696 0 -76499.696 -0.40524831 152163.11 4600 0 -76499.696 0 -76499.696 -0.075090628 152163.07 4700 0 -76499.696 0 -76499.696 -0.18547742 152163.08 4800 0 -76499.696 0 -76499.696 0.13619627 152163.35 4900 0 -76499.696 0 -76499.696 0.87005088 152163.32 5000 0 -76499.696 0 -76499.696 0.1202729 152163.34 5100 0 -76499.696 0 -76499.696 0.54312558 152163.33 5200 0 -76499.696 0 -76499.696 -2.2478094 152163.52 5300 0 -76499.696 0 -76499.696 -1.473684 152163.46 5400 0 -76499.696 0 -76499.696 -0.3548125 152163.38 5500 0 -76499.696 0 -76499.696 0.084958035 152163.36 5600 0 -76499.696 0 -76499.696 0.098176105 152163.36 5700 0 -76499.696 0 -76499.696 -0.0057309046 152163.36 5800 0 -76499.696 0 -76499.696 0.032292465 152163.36 5900 0 -76499.696 0 -76499.696 0.053294948 152163.36 6000 0 -76499.696 0 -76499.696 -0.19747488 152163.37 6100 0 -76499.696 0 -76499.696 -0.029123868 152163.36 6200 0 -76499.696 0 -76499.696 -0.034062847 152163.36 6300 0 -76499.696 0 -76499.696 0.016247678 152163.36 6400 0 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152163.36 10200 0 -76499.697 0 -76499.697 0.026570896 152163.36 10300 0 -76499.697 0 -76499.697 -0.052710302 152163.37 10400 0 -76499.697 0 -76499.697 0.47057693 152163.37 10500 0 -76499.697 0 -76499.697 0.012007547 152163.39 10600 0 -76499.697 0 -76499.697 0.009228779 152163.4 10700 0 -76499.697 0 -76499.697 0.013792406 152163.39 10800 0 -76499.697 0 -76499.697 -0.0058892362 152163.39 10900 0 -76499.697 0 -76499.697 0.21815173 152163.38 11000 0 -76499.697 0 -76499.697 -0.2945867 152163.41 11100 0 -76499.697 0 -76499.697 0.087345175 152163.39 11200 0 -76499.697 0 -76499.697 0.0064841259 152163.39 11300 0 -76499.697 0 -76499.697 -0.015062506 152163.39 11400 0 -76499.697 0 -76499.697 0.018063037 152163.39 11500 0 -76499.697 0 -76499.697 0.012694533 152163.39 11600 0 -76499.697 0 -76499.697 -0.047474933 152163.39 11700 0 -76499.697 0 -76499.697 -0.16851319 152163.4 11800 0 -76499.697 0 -76499.697 0.053716734 152163.39 11900 0 -76499.697 0 -76499.697 -0.065396403 152163.4 12000 0 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0.012656684 152163.39 13900 0 -76499.697 0 -76499.697 -0.04580587 152163.39 14000 0 -76499.697 0 -76499.697 0.018356405 152163.39 14100 0 -76499.697 0 -76499.697 -0.022658718 152163.39 14200 0 -76499.697 0 -76499.697 0.090816978 152163.39 14300 0 -76499.697 0 -76499.697 -0.0022249948 152163.39 14400 0 -76499.697 0 -76499.697 0.096749506 152163.39 14500 0 -76499.697 0 -76499.697 -0.0017145511 152163.39 14600 0 -76499.697 0 -76499.697 0.00015811686 152163.39 14700 0 -76499.697 0 -76499.697 -0.18542999 152163.4 14800 0 -76499.697 0 -76499.697 0.00045795789 152163.39 14900 0 -76499.697 0 -76499.697 0.0023695477 152163.39 15000 0 -76499.697 0 -76499.697 -0.031164072 152163.39 15100 0 -76499.697 0 -76499.697 0.043280257 152163.39 15200 0 -76499.697 0 -76499.697 -0.40172925 152163.41 15300 0 -76499.697 0 -76499.697 -0.00063789831 152163.39 15400 0 -76499.697 0 -76499.697 0.13591716 152163.39 15500 0 -76499.697 0 -76499.697 0.0017861768 152163.39 15600 0 -76499.697 0 -76499.697 -0.22439896 152163.4 15700 0 -76499.697 0 -76499.697 -0.022443265 152163.39 15800 0 -76499.697 0 -76499.697 0.0035198171 152163.39 15900 0 -76499.697 0 -76499.697 0.13825921 152163.38 16000 0 -76499.697 0 -76499.697 0.00047432683 152163.39 16100 0 -76499.697 0 -76499.697 -0.039265378 152163.39 16200 0 -76499.697 0 -76499.697 -0.019013612 152163.39 16300 0 -76499.697 0 -76499.697 0.0059201027 152163.39 16400 0 -76499.697 0 -76499.697 -0.025397387 152163.39 16500 0 -76499.697 0 -76499.697 0.044510804 152163.39 16600 0 -76499.697 0 -76499.697 -0.52268437 152163.42 16700 0 -76499.697 0 -76499.697 -0.016463839 152163.39 16800 0 -76499.697 0 -76499.697 -0.00049705952 152163.39 16900 0 -76499.697 0 -76499.697 -0.0011707409 152163.39 17000 0 -76499.697 0 -76499.697 -0.00011735024 152163.39 17100 0 -76499.697 0 -76499.697 -0.0014059933 152163.39 17200 0 -76499.697 0 -76499.697 0.00045734415 152163.39 17300 0 -76499.697 0 -76499.697 -0.10679929 152163.4 17400 0 -76499.697 0 -76499.697 -0.16398364 152163.4 17500 0 -76499.697 0 -76499.697 0.0066446985 152163.39 17600 0 -76499.697 0 -76499.697 0.024955712 152163.39 17700 0 -76499.697 0 -76499.697 0.010537771 152163.39 17800 0 -76499.697 0 -76499.697 0.010559144 152163.39 17900 0 -76499.697 0 -76499.697 -0.051566307 152163.39 18000 0 -76499.697 0 -76499.697 -0.00055342171 152163.39 18100 0 -76499.697 0 -76499.697 0.053396835 152163.39 18200 0 -76499.697 0 -76499.697 1.806178e-05 152163.39 18300 0 -76499.697 0 -76499.697 0.03903373 152163.39 18400 0 -76499.697 0 -76499.697 0.19485987 152163.38 18412 0 -76499.697 0 -76499.697 -0.041787238 152163.39 Loop time of 228.587 on 32 procs for 15603 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.4993121 -76499.6965952 -76499.6965952 Force two-norm initial, final = 341.573 0.0109447 Force max component initial, final = 324.793 0.0106837 Final line search alpha, max atom move = 0.000147901 1.58013e-06 Iterations, force evaluations = 15603 45881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.72 | 164.95 | 180.69 | 130.6 | 72.16 Neigh | 9.3316 | 20.354 | 24.135 | 112.3 | 8.90 Comm | 13.493 | 31.399 | 70.869 | 358.3 | 13.74 Output | 0.015418 | 0.015623 | 0.016773 | 0.2 | 0.01 Modify | 0.059826 | 0.093414 | 0.13493 | 5.9 | 0.04 Other | | 11.77 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 11232 Dangerous builds = 8101 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18412 0 -76499.697 0 -76499.697 -0.041787238 152163.39 18500 0 -76499.697 0 -76499.697 0.057016443 152163.39 18600 0 -76499.697 0 -76499.697 -0.2061882 152163.4 18700 0 -76499.697 0 -76499.697 0.033406083 152163.39 18800 0 -76499.697 0 -76499.697 -0.031494774 152163.39 18900 0 -76499.697 0 -76499.697 -0.0057489011 152163.39 19000 0 -76499.697 0 -76499.697 0.05844893 152163.39 19100 0 -76499.697 0 -76499.697 -0.015624299 152163.39 19200 0 -76499.697 0 -76499.697 -0.029048264 152163.39 19300 0 -76499.697 0 -76499.697 -0.02122088 152163.39 19400 0 -76499.697 0 -76499.697 0.028574313 152163.39 19500 0 -76499.697 0 -76499.697 -0.002193153 152163.39 19600 0 -76499.697 0 -76499.697 -0.017500257 152163.39 19700 0 -76499.697 0 -76499.697 0.0097935332 152163.39 19800 0 -76499.697 0 -76499.697 0.006194983 152163.39 19900 0 -76499.697 0 -76499.697 0.011273451 152163.39 20000 0 -76499.697 0 -76499.697 0.15357867 152163.38 20100 0 -76499.697 0 -76499.697 0.08868871 152163.39 20200 0 -76499.697 0 -76499.697 -0.14932871 152163.4 20300 0 -76499.697 0 -76499.697 0.045787825 152163.39 20400 0 -76499.697 0 -76499.697 -0.0030956289 152163.39 20500 0 -76499.697 0 -76499.697 9.8941835e-05 152163.39 20600 0 -76499.697 0 -76499.697 0.018645812 152163.39 20700 0 -76499.697 0 -76499.697 0.053860858 152163.39 20800 0 -76499.697 0 -76499.697 -0.00071659965 152163.39 20900 0 -76499.697 0 -76499.697 -0.002966152 152163.39 21000 0 -76499.697 0 -76499.697 0.0028035355 152163.39 21100 0 -76499.697 0 -76499.697 -0.14183166 152163.4 21200 0 -76499.697 0 -76499.697 0.022050445 152163.39 21300 0 -76499.697 0 -76499.697 -0.06121154 152163.39 21400 0 -76499.697 0 -76499.697 -0.055407984 152163.39 21500 0 -76499.697 0 -76499.697 0.010120524 152163.39 21600 0 -76499.697 0 -76499.697 -0.011625628 152163.39 21700 0 -76499.697 0 -76499.697 -0.018393826 152163.39 21800 0 -76499.697 0 -76499.697 0.084467689 152163.39 21900 0 -76499.697 0 -76499.697 -0.0096976088 152163.39 22000 0 -76499.697 0 -76499.697 0.093580685 152163.39 22100 0 -76499.697 0 -76499.697 -0.00010726089 152163.39 22200 0 -76499.697 0 -76499.697 -0.071475018 152163.39 22300 0 -76499.697 0 -76499.697 -0.21199375 152163.4 22400 0 -76499.697 0 -76499.697 -0.058722858 152163.39 22500 0 -76499.697 0 -76499.697 0.0037530923 152163.39 22600 0 -76499.697 0 -76499.697 -0.011889626 152163.39 22700 0 -76499.697 0 -76499.697 -0.099154944 152163.4 22800 0 -76499.697 0 -76499.697 -0.062421976 152163.39 22856 0 -76499.697 0 -76499.697 -0.00013274891 152163.39 Loop time of 56.1635 on 32 procs for 4444 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6965952 -76499.6965955 -76499.6965955 Force two-norm initial, final = 0.0109429 9.90742e-05 Force max component initial, final = 0.010682 2.47747e-05 Final line search alpha, max atom move = 1 2.47747e-05 Iterations, force evaluations = 4444 11572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.123 | 41.376 | 45.559 | 70.3 | 73.67 Neigh | 1.8009 | 3.9354 | 4.667 | 49.4 | 7.01 Comm | 3.2312 | 7.782 | 17.687 | 181.2 | 13.86 Output | 0.0043163 | 0.0043872 | 0.0046875 | 0.1 | 0.01 Modify | 0.015454 | 0.023706 | 0.034323 | 3.0 | 0.04 Other | | 3.042 | | | 5.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 2172 Dangerous builds = 1406 print "GAMMA: $a $b ${ener}" GAMMA: 0 18 -76499.6965955338 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 19*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 1.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-19y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76120.961 0 -76120.961 4359.7138 100 0 -76488.505 0 -76488.505 -3763.0663 200 0 -76497.628 0 -76497.628 -3844.4457 300 0 -76499.375 0 -76499.375 -1153.2113 400 0 -76499.447 0 -76499.447 -956.86616 500 0 -76499.483 0 -76499.483 -782.47648 600 0 -76499.512 0 -76499.512 -596.12529 700 0 -76499.54 0 -76499.54 -392.17673 800 0 -76499.6 0 -76499.6 520.66883 900 0 -76499.601 0 -76499.601 545.74486 1000 0 -76499.602 0 -76499.602 569.41025 1100 0 -76499.603 0 -76499.603 708.99946 1200 0 -76499.603 0 -76499.603 766.60721 1300 0 -76499.603 0 -76499.603 766.60721 1400 0 -76499.603 0 -76499.603 766.60721 1500 0 -76499.603 0 -76499.603 766.60721 1600 0 -76499.603 0 -76499.603 766.60721 1700 0 -76499.603 0 -76499.603 766.60721 1800 0 -76499.603 0 -76499.603 766.60721 1900 0 -76499.603 0 -76499.603 766.60721 2000 0 -76499.603 0 -76499.603 766.60721 2100 0 -76499.603 0 -76499.603 766.60721 2200 0 -76499.603 0 -76499.603 766.60721 2300 0 -76499.603 0 -76499.603 766.60721 2400 0 -76499.603 0 -76499.603 766.60721 2500 0 -76499.603 0 -76499.603 766.60721 2600 0 -76499.603 0 -76499.603 766.60721 2700 0 -76499.603 0 -76499.603 766.60721 2800 0 -76499.603 0 -76499.603 766.60721 2900 0 -76499.603 0 -76499.603 766.60721 3000 0 -76499.603 0 -76499.603 766.60721 3100 0 -76499.603 0 -76499.603 766.60721 3200 0 -76499.603 0 -76499.603 766.60721 3300 0 -76499.603 0 -76499.603 766.60721 3400 0 -76499.603 0 -76499.603 766.60721 3500 0 -76499.603 0 -76499.603 766.60721 3600 0 -76499.603 0 -76499.603 766.60721 3700 0 -76499.603 0 -76499.603 766.60721 3800 0 -76499.603 0 -76499.603 766.60721 3900 0 -76499.603 0 -76499.603 766.60721 4000 0 -76499.603 0 -76499.603 766.60721 4100 0 -76499.603 0 -76499.603 766.60721 4200 0 -76499.603 0 -76499.603 766.60721 4300 0 -76499.603 0 -76499.603 766.60721 4400 0 -76499.603 0 -76499.603 766.60721 4500 0 -76499.603 0 -76499.603 766.60721 4600 0 -76499.603 0 -76499.603 766.60721 4700 0 -76499.603 0 -76499.603 766.60721 4800 0 -76499.603 0 -76499.603 766.60721 4900 0 -76499.603 0 -76499.603 766.60721 5000 0 -76499.603 0 -76499.603 766.60721 5100 0 -76499.603 0 -76499.603 766.60721 5200 0 -76499.603 0 -76499.603 766.60721 5300 0 -76499.603 0 -76499.603 766.60721 5400 0 -76499.603 0 -76499.603 766.60721 5500 0 -76499.603 0 -76499.603 766.60721 5600 0 -76499.603 0 -76499.603 766.60721 5700 0 -76499.603 0 -76499.603 766.60721 5800 0 -76499.603 0 -76499.603 766.60721 5900 0 -76499.603 0 -76499.603 766.60721 6000 0 -76499.603 0 -76499.603 766.60721 6100 0 -76499.603 0 -76499.603 766.60721 6200 0 -76499.603 0 -76499.603 766.60721 6300 0 -76499.603 0 -76499.603 766.60721 6400 0 -76499.603 0 -76499.603 766.60721 6500 0 -76499.603 0 -76499.603 766.60721 6600 0 -76499.603 0 -76499.603 766.60721 6700 0 -76499.603 0 -76499.603 766.60721 6800 0 -76499.603 0 -76499.603 766.60721 6900 0 -76499.603 0 -76499.603 766.60721 7000 0 -76499.603 0 -76499.603 766.60721 7100 0 -76499.603 0 -76499.603 766.60721 7200 0 -76499.603 0 -76499.603 766.60721 7300 0 -76499.603 0 -76499.603 766.60721 7400 0 -76499.603 0 -76499.603 766.60721 7500 0 -76499.603 0 -76499.603 766.60721 7600 0 -76499.603 0 -76499.603 766.60721 7700 0 -76499.603 0 -76499.603 766.60721 7800 0 -76499.603 0 -76499.603 766.60721 7900 0 -76499.603 0 -76499.603 766.60721 8000 0 -76499.603 0 -76499.603 766.60721 8100 0 -76499.603 0 -76499.603 766.60721 8200 0 -76499.603 0 -76499.603 766.60721 8300 0 -76499.603 0 -76499.603 766.60721 8400 0 -76499.603 0 -76499.603 766.60721 8500 0 -76499.603 0 -76499.603 766.60721 8600 0 -76499.603 0 -76499.603 766.60721 8700 0 -76499.603 0 -76499.603 766.60721 8800 0 -76499.603 0 -76499.603 766.60721 8900 0 -76499.603 0 -76499.603 766.60721 9000 0 -76499.603 0 -76499.603 766.60721 9100 0 -76499.603 0 -76499.603 766.60721 9200 0 -76499.603 0 -76499.603 766.60721 9300 0 -76499.603 0 -76499.603 766.60721 9400 0 -76499.603 0 -76499.603 766.60721 9500 0 -76499.603 0 -76499.603 766.60721 9600 0 -76499.603 0 -76499.603 766.60721 9700 0 -76499.603 0 -76499.603 766.60721 9800 0 -76499.603 0 -76499.603 766.60721 9900 0 -76499.603 0 -76499.603 766.60721 10000 0 -76499.603 0 -76499.603 766.60721 10100 0 -76499.603 0 -76499.603 766.60721 10200 0 -76499.603 0 -76499.603 766.60721 10300 0 -76499.603 0 -76499.603 766.60721 10400 0 -76499.603 0 -76499.603 766.60721 10500 0 -76499.603 0 -76499.603 766.60721 10600 0 -76499.603 0 -76499.603 766.60721 10700 0 -76499.603 0 -76499.603 766.60721 10800 0 -76499.603 0 -76499.603 766.60721 10900 0 -76499.603 0 -76499.603 766.60721 11000 0 -76499.603 0 -76499.603 766.60721 11100 0 -76499.603 0 -76499.603 766.60721 11200 0 -76499.603 0 -76499.603 766.60721 11300 0 -76499.603 0 -76499.603 766.60721 11400 0 -76499.603 0 -76499.603 766.60721 11500 0 -76499.603 0 -76499.603 766.60721 11600 0 -76499.603 0 -76499.603 766.60721 11681 0 -76499.603 0 -76499.603 766.60721 Loop time of 429.644 on 32 procs for 11681 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76120.9607148 -76499.6033366 -76499.6033366 Force two-norm initial, final = 217.556 0.0388029 Force max component initial, final = 25.2265 0.0146357 Final line search alpha, max atom move = 0.0106759 0.00015625 Iterations, force evaluations = 11681 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.29 | 351.84 | 394.78 | 256.8 | 81.89 Neigh | 0.0016549 | 0.0037009 | 0.004488 | 1.5 | 0.00 Comm | 24.533 | 64.152 | 149.79 | 537.5 | 14.93 Output | 0.011381 | 0.011648 | 0.012401 | 0.2 | 0.00 Modify | 0.13033 | 0.18641 | 0.22776 | 6.1 | 0.04 Other | | 13.45 | | | 3.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2630.38 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.5 ave 39720 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089969 Ave neighs/atom = 126.154 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11681 0 -76499.603 0 -76499.603 766.60721 11700 0 -76499.603 0 -76499.603 766.60721 11800 0 -76499.603 0 -76499.603 766.60721 11900 0 -76499.603 0 -76499.603 766.60721 12000 0 -76499.603 0 -76499.603 766.60721 12100 0 -76499.603 0 -76499.603 766.60721 12200 0 -76499.603 0 -76499.603 766.60721 12300 0 -76499.603 0 -76499.603 766.60721 12400 0 -76499.603 0 -76499.603 766.60721 12500 0 -76499.603 0 -76499.603 766.60721 12600 0 -76499.603 0 -76499.603 766.60721 12700 0 -76499.603 0 -76499.603 766.60721 12800 0 -76499.603 0 -76499.603 766.60721 12900 0 -76499.603 0 -76499.603 766.60721 13000 0 -76499.603 0 -76499.603 766.60721 13100 0 -76499.603 0 -76499.603 766.60721 13200 0 -76499.603 0 -76499.603 766.60721 13300 0 -76499.603 0 -76499.603 766.60721 13400 0 -76499.603 0 -76499.603 766.60721 13500 0 -76499.603 0 -76499.603 766.60721 13600 0 -76499.603 0 -76499.603 766.60721 13700 0 -76499.603 0 -76499.603 766.60721 13800 0 -76499.603 0 -76499.603 766.60721 13900 0 -76499.603 0 -76499.603 766.60721 14000 0 -76499.603 0 -76499.603 766.60721 14100 0 -76499.603 0 -76499.603 766.60721 14200 0 -76499.603 0 -76499.603 766.60721 14300 0 -76499.603 0 -76499.603 766.60721 14400 0 -76499.603 0 -76499.603 766.60721 14500 0 -76499.603 0 -76499.603 766.60721 14600 0 -76499.603 0 -76499.603 766.60721 14700 0 -76499.603 0 -76499.603 766.60721 14800 0 -76499.603 0 -76499.603 766.60721 14900 0 -76499.603 0 -76499.603 766.60721 15000 0 -76499.603 0 -76499.603 766.60721 15100 0 -76499.603 0 -76499.603 766.60721 15200 0 -76499.603 0 -76499.603 766.60721 15300 0 -76499.603 0 -76499.603 766.60721 15400 0 -76499.603 0 -76499.603 766.60721 15500 0 -76499.603 0 -76499.603 766.60721 15600 0 -76499.603 0 -76499.603 766.60721 15700 0 -76499.603 0 -76499.603 766.60721 15800 0 -76499.603 0 -76499.603 766.60721 15900 0 -76499.603 0 -76499.603 766.60721 16000 0 -76499.603 0 -76499.603 766.60721 16100 0 -76499.603 0 -76499.603 766.60721 16200 0 -76499.603 0 -76499.603 766.60721 16300 0 -76499.603 0 -76499.603 766.60721 16400 0 -76499.603 0 -76499.603 766.60721 16500 0 -76499.603 0 -76499.603 766.60721 16600 0 -76499.603 0 -76499.603 766.60721 16700 0 -76499.603 0 -76499.603 766.60721 16800 0 -76499.603 0 -76499.603 766.60721 16900 0 -76499.603 0 -76499.603 766.60721 17000 0 -76499.603 0 -76499.603 766.60721 17100 0 -76499.603 0 -76499.603 766.60721 17200 0 -76499.603 0 -76499.603 766.60721 17300 0 -76499.603 0 -76499.603 766.60721 17400 0 -76499.603 0 -76499.603 766.60721 17500 0 -76499.603 0 -76499.603 766.60721 17600 0 -76499.603 0 -76499.603 766.60721 17700 0 -76499.603 0 -76499.603 766.60721 17800 0 -76499.603 0 -76499.603 766.60721 17900 0 -76499.603 0 -76499.603 766.60721 18000 0 -76499.603 0 -76499.603 766.60721 18100 0 -76499.603 0 -76499.603 766.60721 18200 0 -76499.603 0 -76499.603 766.60721 18300 0 -76499.603 0 -76499.603 766.60721 18400 0 -76499.603 0 -76499.603 766.60721 18500 0 -76499.603 0 -76499.603 766.60721 18600 0 -76499.603 0 -76499.603 766.60721 18700 0 -76499.603 0 -76499.603 766.60721 18800 0 -76499.603 0 -76499.603 766.60721 18900 0 -76499.603 0 -76499.603 766.60721 19000 0 -76499.603 0 -76499.603 766.60721 19100 0 -76499.603 0 -76499.603 766.60721 19200 0 -76499.603 0 -76499.603 766.60721 19300 0 -76499.603 0 -76499.603 766.60721 19400 0 -76499.603 0 -76499.603 766.60721 19500 0 -76499.603 0 -76499.603 766.60721 19600 0 -76499.603 0 -76499.603 766.60721 19700 0 -76499.603 0 -76499.603 766.60721 19800 0 -76499.603 0 -76499.603 766.60721 19900 0 -76499.603 0 -76499.603 766.60721 20000 0 -76499.603 0 -76499.603 766.60721 20100 0 -76499.603 0 -76499.603 766.60721 20200 0 -76499.603 0 -76499.603 766.60721 20300 0 -76499.603 0 -76499.603 766.60721 20400 0 -76499.603 0 -76499.603 766.60721 20500 0 -76499.603 0 -76499.603 766.60721 20600 0 -76499.603 0 -76499.603 766.60721 20700 0 -76499.603 0 -76499.603 766.60721 20800 0 -76499.603 0 -76499.603 766.60721 20900 0 -76499.603 0 -76499.603 766.60721 21000 0 -76499.603 0 -76499.603 766.60721 21100 0 -76499.603 0 -76499.603 766.60721 21200 0 -76499.603 0 -76499.603 766.60721 21300 0 -76499.603 0 -76499.603 766.60721 21400 0 -76499.603 0 -76499.603 766.60721 21500 0 -76499.603 0 -76499.603 766.60721 21600 0 -76499.603 0 -76499.603 766.60721 21700 0 -76499.603 0 -76499.603 766.60721 21800 0 -76499.603 0 -76499.603 766.60721 21900 0 -76499.603 0 -76499.603 766.60721 22000 0 -76499.603 0 -76499.603 766.60721 22100 0 -76499.603 0 -76499.603 766.60721 22200 0 -76499.603 0 -76499.603 766.60721 22300 0 -76499.603 0 -76499.603 766.60721 22400 0 -76499.603 0 -76499.603 766.60721 22500 0 -76499.603 0 -76499.603 766.60721 22600 0 -76499.603 0 -76499.603 766.60721 22700 0 -76499.603 0 -76499.603 766.60721 22793 0 -76499.603 0 -76499.603 766.60721 Loop time of 425.556 on 32 procs for 11112 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.6033366 -76499.6033366 -76499.6033366 Force two-norm initial, final = 0.0388029 0.0388029 Force max component initial, final = 0.0146357 0.0146357 Final line search alpha, max atom move = 0.0106759 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.56 | 348.96 | 391.11 | 252.1 | 82.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 24.735 | 63.719 | 147.05 | 534.8 | 14.97 Output | 0.010936 | 0.011135 | 0.011869 | 0.2 | 0.00 Modify | 0.12906 | 0.20264 | 0.27665 | 8.8 | 0.05 Other | | 12.66 | | | 2.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39753 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22793 0 -76499.603 0 -76499.603 766.60721 152119.73 22800 0 -76499.793 0 -76499.793 86.695319 152156.87 22900 0 -76499.798 0 -76499.798 -0.90963187 152162.6 23000 0 -76499.798 0 -76499.798 -1.7502014 152162.67 23100 0 -76499.798 0 -76499.798 2.8881203 152162.48 23200 0 -76499.798 0 -76499.798 3.0298682 152162.49 23300 0 -76499.798 0 -76499.798 0.34551366 152162.65 23400 0 -76499.798 0 -76499.798 -0.75017021 152162.72 23500 0 -76499.798 0 -76499.798 1.5703715 152162.62 23600 0 -76499.798 0 -76499.798 0.071018467 152162.74 23700 0 -76499.798 0 -76499.798 0.43861497 152162.73 23800 0 -76499.798 0 -76499.798 1.597724 152162.7 23900 0 -76499.798 0 -76499.798 1.0082144 152162.71 24000 0 -76499.798 0 -76499.798 0.013514244 152162.77 24100 0 -76499.798 0 -76499.798 -0.72460195 152162.81 24200 0 -76499.798 0 -76499.798 -0.24480731 152163.07 24300 0 -76499.798 0 -76499.798 -1.4253901 152163.06 24400 0 -76499.798 0 -76499.798 -0.041617064 152163.1 24500 0 -76499.798 0 -76499.798 0.1249256 152163.09 24600 0 -76499.798 0 -76499.798 -0.22388382 152163.11 24700 0 -76499.798 0 -76499.798 0.10227988 152163.1 24800 0 -76499.798 0 -76499.798 1.7731369 152163.02 24900 0 -76499.798 0 -76499.798 -0.81080232 152163.16 25000 0 -76499.798 0 -76499.798 -0.41627082 152163.13 25100 0 -76499.798 0 -76499.798 -0.022991465 152163.13 25200 0 -76499.798 0 -76499.798 0.042819311 152163.11 25300 0 -76499.798 0 -76499.798 -0.15332963 152163.15 25400 0 -76499.798 0 -76499.798 -0.25800305 152163.16 25500 0 -76499.798 0 -76499.798 -2.5974084 152163.28 25600 0 -76499.798 0 -76499.798 -0.00438051 152163.15 25700 0 -76499.798 0 -76499.798 -0.083038355 152163.16 25800 0 -76499.798 0 -76499.798 -0.029352489 152163.16 25900 0 -76499.798 0 -76499.798 -0.12552539 152163.17 26000 0 -76499.798 0 -76499.798 0.061699253 152163.16 26100 0 -76499.798 0 -76499.798 0.92428261 152163.13 26200 0 -76499.798 0 -76499.798 0.096057355 152163.16 26300 0 -76499.798 0 -76499.798 1.4646698 152163.09 26400 0 -76499.798 0 -76499.798 -0.48297354 152163.19 26500 0 -76499.798 0 -76499.798 -0.31563271 152163.19 26600 0 -76499.798 0 -76499.798 0.0059987207 152163.17 26700 0 -76499.798 0 -76499.798 0.28278015 152163.18 26800 0 -76499.798 0 -76499.798 0.037630014 152163.18 26900 0 -76499.798 0 -76499.798 0.017872736 152163.19 27000 0 -76499.798 0 -76499.798 0.18974102 152163.18 27100 0 -76499.798 0 -76499.798 0.22258826 152163.14 27200 0 -76499.798 0 -76499.798 0.073363505 152163.18 27300 0 -76499.798 0 -76499.798 0.91834021 152163.13 27400 0 -76499.799 0 -76499.799 -0.015537135 152163.24 27500 0 -76499.799 0 -76499.799 0.15385172 152163.23 27600 0 -76499.799 0 -76499.799 -0.0074637191 152163.24 27700 0 -76499.799 0 -76499.799 0.01817825 152163.24 27800 0 -76499.799 0 -76499.799 0.0249354 152163.24 27900 0 -76499.799 0 -76499.799 -0.042050399 152163.24 28000 0 -76499.799 0 -76499.799 0.012460654 152163.24 28100 0 -76499.799 0 -76499.799 0.0062266612 152163.24 28200 0 -76499.799 0 -76499.799 -0.015000542 152163.24 28300 0 -76499.799 0 -76499.799 0.039158476 152163.23 28400 0 -76499.799 0 -76499.799 0.033006291 152163.23 28500 0 -76499.799 0 -76499.799 0.032250741 152163.23 28600 0 -76499.799 0 -76499.799 -0.09647026 152163.24 28700 0 -76499.799 0 -76499.799 -0.00069101254 152163.23 28800 0 -76499.799 0 -76499.799 -0.12775245 152163.24 28900 0 -76499.799 0 -76499.799 -0.0029947749 152163.23 29000 0 -76499.799 0 -76499.799 -0.070814433 152163.24 29100 0 -76499.799 0 -76499.799 -0.0040959324 152163.23 29200 0 -76499.799 0 -76499.799 -0.0595377 152163.23 29300 0 -76499.799 0 -76499.799 -0.011999389 152163.23 29400 0 -76499.799 0 -76499.799 -0.00069609593 152163.23 29500 0 -76499.799 0 -76499.799 -0.064589999 152163.23 29600 0 -76499.799 0 -76499.799 0.076149908 152163.22 29700 0 -76499.799 0 -76499.799 0.0016878082 152163.23 29800 0 -76499.799 0 -76499.799 0.0012213431 152163.23 29900 0 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-76499.799 -0.00045701445 152163.23 31800 0 -76499.799 0 -76499.799 0.0095510554 152163.23 31900 0 -76499.799 0 -76499.799 -0.012483734 152163.23 32000 0 -76499.799 0 -76499.799 0.11444548 152163.22 32100 0 -76499.799 0 -76499.799 -0.004420284 152163.23 32200 0 -76499.799 0 -76499.799 0.0022135522 152163.23 32300 0 -76499.799 0 -76499.799 -0.0094412001 152163.23 32400 0 -76499.799 0 -76499.799 0.081799451 152163.22 32500 0 -76499.799 0 -76499.799 0.016813404 152163.23 32600 0 -76499.799 0 -76499.799 -0.10071426 152163.23 32700 0 -76499.799 0 -76499.799 0.0095413133 152163.23 32800 0 -76499.799 0 -76499.799 -0.007871396 152163.23 32900 0 -76499.799 0 -76499.799 0.028254583 152163.23 33000 0 -76499.799 0 -76499.799 -0.0026756353 152163.23 33100 0 -76499.799 0 -76499.799 -0.012235332 152163.23 33200 0 -76499.799 0 -76499.799 0.0031469507 152163.23 33300 0 -76499.799 0 -76499.799 -0.12911273 152163.23 33400 0 -76499.799 0 -76499.799 0.0055502123 152163.23 33500 0 -76499.799 0 -76499.799 0.084556885 152163.22 33600 0 -76499.799 0 -76499.799 0.04259889 152163.22 33700 0 -76499.799 0 -76499.799 -0.022406847 152163.23 33800 0 -76499.799 0 -76499.799 0.024201241 152163.23 33900 0 -76499.799 0 -76499.799 -0.0038933665 152163.23 34000 0 -76499.799 0 -76499.799 -0.031287874 152163.23 34100 0 -76499.799 0 -76499.799 -0.070059841 152163.23 34200 0 -76499.799 0 -76499.799 0.025314663 152163.23 34300 0 -76499.799 0 -76499.799 0.032568093 152163.22 34400 0 -76499.799 0 -76499.799 -0.017471072 152163.23 34500 0 -76499.799 0 -76499.799 -0.70068941 152163.26 34600 0 -76499.799 0 -76499.799 -0.19624529 152163.24 34700 0 -76499.799 0 -76499.799 0.017861781 152163.23 34800 0 -76499.799 0 -76499.799 0.064514563 152163.22 34850 0 -76499.799 0 -76499.799 -0.0087736109 152163.23 Loop time of 169.069 on 32 procs for 12057 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6033366 -76499.7985445 -76499.7985445 Force two-norm initial, final = 339.853 0.00562221 Force max component initial, final = 323.217 0.00525899 Final line search alpha, max atom move = 0.000425636 2.23842e-06 Iterations, force evaluations = 12057 34114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.616 | 122.61 | 134.44 | 115.0 | 72.52 Neigh | 6.5723 | 14.318 | 16.985 | 94.2 | 8.47 Comm | 10.084 | 23.294 | 52.732 | 309.4 | 13.78 Output | 0.01197 | 0.012234 | 0.013054 | 0.2 | 0.01 Modify | 0.044909 | 0.069257 | 0.10058 | 5.0 | 0.04 Other | | 8.763 | | | 5.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 7900 Dangerous builds = 5589 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34850 0 -76499.799 0 -76499.799 -0.0087736109 152163.23 34900 0 -76499.799 0 -76499.799 0.0035239505 152163.23 35000 0 -76499.799 0 -76499.799 -0.0056954105 152163.23 35100 0 -76499.799 0 -76499.799 -0.0078561453 152163.23 35200 0 -76499.799 0 -76499.799 0.56381702 152163.2 35300 0 -76499.799 0 -76499.799 -0.0060002292 152163.23 35400 0 -76499.799 0 -76499.799 0.012622225 152163.23 35500 0 -76499.799 0 -76499.799 -0.080209393 152163.23 35600 0 -76499.799 0 -76499.799 0.046954746 152163.22 35700 0 -76499.799 0 -76499.799 -0.0064614698 152163.23 35800 0 -76499.799 0 -76499.799 0.054834783 152163.22 35900 0 -76499.799 0 -76499.799 0.0092692784 152163.23 36000 0 -76499.799 0 -76499.799 -0.011157443 152163.23 36100 0 -76499.799 0 -76499.799 -0.00043243924 152163.23 36200 0 -76499.799 0 -76499.799 0.0042401674 152163.23 36300 0 -76499.799 0 -76499.799 0.041199755 152163.22 36400 0 -76499.799 0 -76499.799 -0.012787949 152163.23 36500 0 -76499.799 0 -76499.799 -0.0028235264 152163.23 36584 0 -76499.799 0 -76499.799 -0.032404991 152163.23 Loop time of 21.2453 on 32 procs for 1734 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.7985445 -76499.7985445 -76499.7985445 Force two-norm initial, final = 0.00562697 0.00539022 Force max component initial, final = 0.00526436 0.00340147 Final line search alpha, max atom move = 0.000420013 1.42866e-06 Iterations, force evaluations = 1734 4388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.135 | 15.675 | 17.38 | 43.9 | 73.78 Neigh | 0.65049 | 1.4216 | 1.6869 | 29.7 | 6.69 Comm | 1.1968 | 2.9813 | 6.7132 | 109.5 | 14.03 Output | 0.0016317 | 0.0016743 | 0.001776 | 0.1 | 0.01 Modify | 0.0058351 | 0.0085195 | 0.01113 | 1.4 | 0.04 Other | | 1.157 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 784 Dangerous builds = 503 print "GAMMA: $a $b ${ener}" GAMMA: 0 19 -76499.7985445321 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 20*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-20y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76107.677 0 -76107.677 4573.0695 100 0 -76489.565 0 -76489.565 -3933.9654 200 0 -76498.013 0 -76498.013 -3739.4389 300 0 -76499.214 0 -76499.214 -2064.1416 400 0 -76499.426 0 -76499.426 -1416.6667 500 0 -76499.592 0 -76499.592 -560.55764 600 0 -76499.598 0 -76499.598 -533.70919 700 0 -76499.598 0 -76499.598 -533.70919 800 0 -76499.598 0 -76499.598 -533.70919 900 0 -76499.598 0 -76499.598 -533.70919 1000 0 -76499.598 0 -76499.598 -533.70919 1100 0 -76499.598 0 -76499.598 -533.70919 1200 0 -76499.598 0 -76499.598 -533.70919 1300 0 -76499.598 0 -76499.598 -533.70919 1400 0 -76499.598 0 -76499.598 -533.70919 1500 0 -76499.598 0 -76499.598 -533.70919 1600 0 -76499.598 0 -76499.598 -533.70919 1700 0 -76499.598 0 -76499.598 -533.70919 1800 0 -76499.598 0 -76499.598 -533.70919 1900 0 -76499.598 0 -76499.598 -533.70919 2000 0 -76499.598 0 -76499.598 -533.70919 2100 0 -76499.598 0 -76499.598 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0 -76499.598 -533.70919 11700 0 -76499.598 0 -76499.598 -533.70919 11800 0 -76499.598 0 -76499.598 -533.70919 11900 0 -76499.598 0 -76499.598 -533.70919 12000 0 -76499.598 0 -76499.598 -533.70919 12100 0 -76499.598 0 -76499.598 -533.70919 12200 0 -76499.598 0 -76499.598 -533.70919 12300 0 -76499.598 0 -76499.598 -533.70919 12400 0 -76499.598 0 -76499.598 -533.70919 12500 0 -76499.598 0 -76499.598 -533.70919 12600 0 -76499.598 0 -76499.598 -533.70919 12700 0 -76499.598 0 -76499.598 -533.70919 12800 0 -76499.598 0 -76499.598 -533.70919 12849 0 -76499.598 0 -76499.598 -533.70919 Loop time of 429.743 on 32 procs for 12849 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76107.6774058 -76499.5979155 -76499.5979155 Force two-norm initial, final = 228.463 0.165908 Force max component initial, final = 26.8984 0.0696599 Final line search alpha, max atom move = 0.00448608 0.0003125 Iterations, force evaluations = 12849 100004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.47 | 351.57 | 394.62 | 257.0 | 81.81 Neigh | 0.0016558 | 0.0036984 | 0.0044889 | 1.5 | 0.00 Comm | 25.236 | 64.539 | 149.41 | 530.6 | 15.02 Output | 0.012729 | 0.012931 | 0.013696 | 0.2 | 0.00 Modify | 0.13366 | 0.18762 | 0.25622 | 6.9 | 0.04 Other | | 13.43 | | | 3.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2630.38 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061 ave 39724 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089953 Ave neighs/atom = 126.152 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 12849 0 -76499.598 0 -76499.598 -533.70919 12900 0 -76499.598 0 -76499.598 -533.70919 13000 0 -76499.598 0 -76499.598 -533.70919 13100 0 -76499.598 0 -76499.598 -533.70919 13200 0 -76499.598 0 -76499.598 -533.70919 13300 0 -76499.598 0 -76499.598 -533.70919 13400 0 -76499.598 0 -76499.598 -533.70919 13500 0 -76499.598 0 -76499.598 -533.70919 13600 0 -76499.598 0 -76499.598 -533.70919 13700 0 -76499.598 0 -76499.598 -533.70919 13800 0 -76499.598 0 -76499.598 -533.70919 13900 0 -76499.598 0 -76499.598 -533.70919 14000 0 -76499.598 0 -76499.598 -533.70919 14100 0 -76499.598 0 -76499.598 -533.70919 14200 0 -76499.598 0 -76499.598 -533.70919 14300 0 -76499.598 0 -76499.598 -533.70919 14400 0 -76499.598 0 -76499.598 -533.70919 14500 0 -76499.598 0 -76499.598 -533.70919 14600 0 -76499.598 0 -76499.598 -533.70919 14700 0 -76499.598 0 -76499.598 -533.70919 14800 0 -76499.598 0 -76499.598 -533.70919 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Iterations, force evaluations = 12500 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.21 | 348.56 | 390.46 | 252.4 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 24.961 | 63.709 | 146.96 | 532.5 | 14.98 Output | 0.012321 | 0.012577 | 0.013589 | 0.2 | 0.00 Modify | 0.13094 | 0.207 | 0.31416 | 10.5 | 0.05 Other | | 12.69 | | | 2.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.12 ave 2940 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39761 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25349 0 -76499.598 0 -76499.598 -533.70919 152119.73 25400 0 -76499.84 0 -76499.84 -0.58153339 152090.97 25500 0 -76499.842 0 -76499.842 -0.58352155 152089.73 25600 0 -76499.845 0 -76499.845 1.0716766 152086.96 25700 0 -76499.846 0 -76499.846 1.2774173 152086.77 25800 0 -76499.846 0 -76499.846 17.586257 152085.58 25900 0 -76499.846 0 -76499.846 -1.5600978 152086.49 26000 0 -76499.851 0 -76499.851 -0.88884953 152079.07 26100 0 -76499.852 0 -76499.852 1.3097689 152079.01 26200 0 -76499.852 0 -76499.852 -8.5706162 152079.65 26300 0 -76499.852 0 -76499.852 -0.2945387 152079.38 26400 0 -76499.853 0 -76499.853 0.25255055 152079.5 26500 0 -76499.853 0 -76499.853 7.6144866 152079.24 26600 0 -76499.855 0 -76499.855 33.539038 152078.55 26700 0 -76499.855 0 -76499.855 -0.49226309 152080.23 26800 0 -76499.855 0 -76499.855 -0.06710497 152079.79 26900 0 -76499.856 0 -76499.856 0.21929563 152079.2 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steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.5979155 -76499.8627263 -76499.8627263 Force two-norm initial, final = 371.039 9.33051e-05 Force max component initial, final = 243.439 3.36142e-05 Final line search alpha, max atom move = 1 3.36142e-05 Iterations, force evaluations = 18008 53176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.98 | 191.23 | 209.25 | 139.1 | 71.82 Neigh | 11.341 | 24.781 | 29.394 | 124.0 | 9.31 Comm | 15.972 | 36.483 | 82.397 | 385.0 | 13.70 Output | 0.017713 | 0.018155 | 0.019409 | 0.2 | 0.01 Modify | 0.069728 | 0.10973 | 0.16927 | 7.5 | 0.04 Other | | 13.63 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39768 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 13676 Dangerous builds = 10099 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43357 0 -76499.863 0 -76499.863 -5.9639233e-05 152077.74 43400 0 -76499.863 0 -76499.863 -0.00011260308 152077.73 43500 0 -76499.863 0 -76499.863 -1.2216835e-05 152077.73 43600 0 -76499.863 0 -76499.863 0.064153646 152077.73 43700 0 -76499.863 0 -76499.863 -0.0065378499 152077.74 43800 0 -76499.863 0 -76499.863 -0.1119858 152077.74 43900 0 -76499.863 0 -76499.863 0.014789333 152077.73 44000 0 -76499.863 0 -76499.863 0.0055041557 152077.73 44100 0 -76499.863 0 -76499.863 0.0073489591 152077.73 44200 0 -76499.863 0 -76499.863 -0.0055079795 152077.74 44300 0 -76499.863 0 -76499.863 0.013016106 152077.73 44324 0 -76499.863 0 -76499.863 -0.036613391 152077.74 Loop time of 11.5634 on 32 procs for 967 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8627263 -76499.8627268 -76499.8627268 Force two-norm initial, final = 9.32974e-05 0.00829553 Force max component initial, final = 3.35949e-05 0.00624736 Final line search alpha, max atom move = 0.000216088 1.34998e-06 Iterations, force evaluations = 967 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.583 | 8.5368 | 9.4464 | 32.7 | 73.83 Neigh | 0.33554 | 0.73302 | 0.86931 | 21.3 | 6.34 Comm | 0.65313 | 1.6027 | 3.6469 | 81.7 | 13.86 Output | 0.0009532 | 0.0010024 | 0.0013342 | 0.2 | 0.01 Modify | 0.0031331 | 0.00477 | 0.0064459 | 1.3 | 0.04 Other | | 0.6851 | | | 5.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39768 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 404 Dangerous builds = 257 print "GAMMA: $a $b ${ener}" GAMMA: 0 20 -76499.8627267707 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 21*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-21y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76098.353 0 -76098.353 4696.2942 100 0 -76490.42 0 -76490.42 -4076.5731 200 0 -76498.575 0 -76498.575 -3363.6948 300 0 -76499.237 0 -76499.237 -2136.2786 400 0 -76499.405 0 -76499.405 -1535.7794 500 0 -76499.587 0 -76499.587 -852.93979 600 0 -76499.681 0 -76499.681 111.14658 700 0 -76499.685 0 -76499.685 120.77831 800 0 -76499.691 0 -76499.691 298.85726 900 0 -76499.695 0 -76499.695 351.23444 1000 0 -76499.696 0 -76499.696 391.59895 1100 0 -76499.697 0 -76499.697 446.2808 1200 0 -76499.701 0 -76499.701 681.43461 1300 0 -76499.701 0 -76499.701 688.27166 1400 0 -76499.701 0 -76499.701 696.07876 1500 0 -76499.701 0 -76499.701 700.33718 1600 0 -76499.701 0 -76499.701 719.56166 1700 0 -76499.701 0 -76499.701 752.64395 1800 0 -76499.701 0 -76499.701 753.60135 1900 0 -76499.701 0 -76499.701 754.70488 2000 0 -76499.701 0 -76499.701 755.41563 2100 0 -76499.701 0 -76499.701 756.13929 2200 0 -76499.701 0 -76499.701 756.30957 2300 0 -76499.701 0 -76499.701 757.01804 2400 0 -76499.701 0 -76499.701 758.00464 2500 0 -76499.701 0 -76499.701 758.13515 2600 0 -76499.701 0 -76499.701 758.16617 2700 0 -76499.701 0 -76499.701 758.17217 2754 0 -76499.701 0 -76499.701 758.17678 Loop time of 50.9411 on 32 procs for 2754 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76098.353416 -76499.7008593 -76499.7008593 Force two-norm initial, final = 236.086 9.41669e-05 Force max component initial, final = 28.0662 1.20097e-05 Final line search alpha, max atom move = 1 1.20097e-05 Iterations, force evaluations = 2754 11833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 41.451 | 46.584 | 87.4 | 81.37 Neigh | 0.001657 | 0.0036988 | 0.0044971 | 1.5 | 0.01 Comm | 3.0695 | 7.6859 | 17.554 | 178.4 | 15.09 Output | 0.0026438 | 0.0027197 | 0.0029454 | 0.1 | 0.01 Modify | 0.015231 | 0.022062 | 0.026612 | 1.9 | 0.04 Other | | 1.776 | | | 3.49 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2630.38 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.2 ave 39713 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089960 Ave neighs/atom = 126.153 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2754 0 -76499.701 0 -76499.701 758.17678 2756 0 -76499.701 0 -76499.701 758.17788 Loop time of 0.0336857 on 32 procs for 2 steps with 8640 atoms 60.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7008593 -76499.7008593 -76499.7008593 Force two-norm initial, final = 9.41669e-05 5.52898e-05 Force max component initial, final = 1.20097e-05 1.06839e-05 Final line search alpha, max atom move = 1 1.06839e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012958 | 0.018096 | 0.020225 | 1.8 | 53.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012457 | 0.0032789 | 0.0079165 | 4.0 | 9.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.0952e-05 | 1.8835e-05 | 0.1 | 0.03 Other | | 0.0123 | | | 36.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39751 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2756 0 -76499.701 0 -76499.701 758.17788 152119.73 2800 0 -76499.889 0 -76499.889 -1.307071 152162.78 2900 0 -76499.89 0 -76499.89 -0.47988142 152162.09 3000 0 -76499.89 0 -76499.89 0.98794378 152162.02 3100 0 -76499.89 0 -76499.89 -1.1119084 152162.22 3200 0 -76499.89 0 -76499.89 -1.8633963 152162.21 3300 0 -76499.89 0 -76499.89 -0.050053125 152162.13 3400 0 -76499.89 0 -76499.89 2.1187137 152162.05 3500 0 -76499.891 0 -76499.891 0.12373712 152162.23 3600 0 -76499.891 0 -76499.891 -0.79197858 152162.29 3700 0 -76499.891 0 -76499.891 -0.60647271 152162.29 3800 0 -76499.891 0 -76499.891 0.36089278 152162.25 3900 0 -76499.891 0 -76499.891 -1.1515475 152162.53 4000 0 -76499.891 0 -76499.891 -1.1212684 152162.56 4100 0 -76499.891 0 -76499.891 0.11662358 152162.51 4200 0 -76499.891 0 -76499.891 -2.0470874 152162.63 4300 0 -76499.891 0 -76499.891 0.37719872 152162.5 4400 0 -76499.891 0 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0.019148965 152162.7 30700 0 -76499.891 0 -76499.891 -0.0037610992 152162.7 30800 0 -76499.891 0 -76499.891 -0.0014839058 152162.7 30900 0 -76499.891 0 -76499.891 -0.0035088233 152162.7 31000 0 -76499.891 0 -76499.891 -0.023961535 152162.7 31100 0 -76499.891 0 -76499.891 0.030903944 152162.7 31200 0 -76499.891 0 -76499.891 -0.024489772 152162.7 31300 0 -76499.891 0 -76499.891 -0.00064404455 152162.7 31400 0 -76499.891 0 -76499.891 0.15804955 152162.7 31500 0 -76499.891 0 -76499.891 -0.037983564 152162.71 31600 0 -76499.891 0 -76499.891 -0.11604741 152162.72 31700 0 -76499.891 0 -76499.891 0.03200071 152162.71 31800 0 -76499.891 0 -76499.891 -0.0029078282 152162.71 31900 0 -76499.891 0 -76499.891 -0.018430627 152162.71 32000 0 -76499.891 0 -76499.891 -0.001290747 152162.71 32100 0 -76499.891 0 -76499.891 0.12603221 152162.7 32200 0 -76499.891 0 -76499.891 -0.12554636 152162.72 32300 0 -76499.891 0 -76499.891 0.11200017 152162.7 32400 0 -76499.891 0 -76499.891 0.010661772 152162.71 32500 0 -76499.891 0 -76499.891 0.019369271 152162.71 32600 0 -76499.891 0 -76499.891 -0.052508332 152162.71 32700 0 -76499.891 0 -76499.891 0.011614574 152162.71 32756 0 -76499.891 0 -76499.891 -0.11036209 152162.72 Loop time of 415.112 on 32 procs for 30000 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76499.7008593 -76499.890988 -76499.890988 Force two-norm initial, final = 335.667 0.0281008 Force max component initial, final = 319.347 0.0277758 Final line search alpha, max atom move = 0.238233 0.00661712 Iterations, force evaluations = 30000 67460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.86 | 254.24 | 268.5 | 65.1 | 61.25 Neigh | 40.697 | 89.377 | 106.81 | 236.9 | 21.53 Comm | 26.701 | 52.776 | 110.76 | 401.5 | 12.71 Output | 0.02961 | 0.030035 | 0.032062 | 0.3 | 0.01 Modify | 0.08935 | 0.13553 | 0.18392 | 6.0 | 0.03 Other | | 18.56 | | | 4.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 49044 Dangerous builds = 47067 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32756 0 -76499.891 0 -76499.891 -0.11036209 152162.72 32800 0 -76499.891 0 -76499.891 0.0050805627 152162.71 32900 0 -76499.891 0 -76499.891 -0.068019742 152162.71 33000 0 -76499.891 0 -76499.891 -0.13978363 152162.72 33100 0 -76499.891 0 -76499.891 -0.18986805 152162.72 33200 0 -76499.891 0 -76499.891 -0.00053269086 152162.71 33300 0 -76499.891 0 -76499.891 -0.026540844 152162.71 33400 0 -76499.891 0 -76499.891 -0.032294929 152162.71 33500 0 -76499.891 0 -76499.891 0.001970605 152162.71 33600 0 -76499.891 0 -76499.891 0.088944685 152162.71 33700 0 -76499.891 0 -76499.891 -0.028363552 152162.71 33800 0 -76499.891 0 -76499.891 0.00077512784 152162.71 33900 0 -76499.891 0 -76499.891 -0.027972733 152162.71 34000 0 -76499.891 0 -76499.891 -0.024956858 152162.71 34100 0 -76499.891 0 -76499.891 0.012326441 152162.71 34200 0 -76499.891 0 -76499.891 0.067003877 152162.71 34300 0 -76499.891 0 -76499.891 -0.004780847 152162.71 34400 0 -76499.891 0 -76499.891 0.01920099 152162.71 34500 0 -76499.891 0 -76499.891 -0.008551553 152162.71 34600 0 -76499.891 0 -76499.891 0.018529007 152162.71 34700 0 -76499.891 0 -76499.891 -0.0046341589 152162.71 34800 0 -76499.891 0 -76499.891 0.0069350964 152162.71 34900 0 -76499.891 0 -76499.891 -0.11734275 152162.72 35000 0 -76499.891 0 -76499.891 -0.011516007 152162.71 35100 0 -76499.891 0 -76499.891 0.0056637129 152162.71 35200 0 -76499.891 0 -76499.891 0.038769877 152162.71 35300 0 -76499.891 0 -76499.891 -0.011680763 152162.71 35400 0 -76499.891 0 -76499.891 -0.067692975 152162.71 35500 0 -76499.891 0 -76499.891 0.0041285535 152162.71 35600 0 -76499.891 0 -76499.891 0.01016323 152162.71 35700 0 -76499.891 0 -76499.891 0.0027634197 152162.71 35800 0 -76499.891 0 -76499.891 -0.0071714636 152162.71 35900 0 -76499.891 0 -76499.891 -0.053953133 152162.71 36000 0 -76499.891 0 -76499.891 0.00043367878 152162.71 36100 0 -76499.891 0 -76499.891 0.0011676423 152162.71 36200 0 -76499.891 0 -76499.891 0.025298008 152162.71 36300 0 -76499.891 0 -76499.891 -0.3019368 152162.73 36397 0 -76499.891 0 -76499.891 0.00034898436 152162.71 Loop time of 44.805 on 32 procs for 3641 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.890988 -76499.8909896 -76499.8909896 Force two-norm initial, final = 0.0280852 9.98224e-05 Force max component initial, final = 0.02776 5.53828e-05 Final line search alpha, max atom move = 1 5.53828e-05 Iterations, force evaluations = 3641 9280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.522 | 32.975 | 36.446 | 63.3 | 73.60 Neigh | 1.3404 | 2.9313 | 3.4834 | 42.6 | 6.54 Comm | 2.647 | 6.2603 | 14.012 | 157.8 | 13.97 Output | 0.0035145 | 0.0036107 | 0.0038438 | 0.1 | 0.01 Modify | 0.012217 | 0.018563 | 0.025196 | 2.4 | 0.04 Other | | 2.616 | | | 5.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 1616 Dangerous builds = 1015 print "GAMMA: $a $b ${ener}" GAMMA: 0 21 -76499.8909896347 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 22*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-22y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76093.842 0 -76093.842 4790.8942 100 0 -76489.469 0 -76489.469 -3891.6306 200 0 -76498.566 0 -76498.566 -3358.5133 300 0 -76498.972 0 -76498.972 -2699.8921 400 0 -76499.057 0 -76499.057 -2531.6852 500 0 -76499.277 0 -76499.277 -1992.527 600 0 -76499.466 0 -76499.466 -1337.2468 700 0 -76499.51 0 -76499.51 -1171.7701 800 0 -76499.597 0 -76499.597 -675.47265 900 0 -76499.608 0 -76499.608 -592.23774 1000 0 -76499.675 0 -76499.675 322.0518 1100 0 -76499.677 0 -76499.677 362.36269 1200 0 -76499.678 0 -76499.678 441.85619 1300 0 -76499.678 0 -76499.678 456.85171 1400 0 -76499.68 0 -76499.68 559.21965 1500 0 -76499.68 0 -76499.68 569.59342 1600 0 -76499.681 0 -76499.681 737.11131 1700 0 -76499.681 0 -76499.681 750.28227 1800 0 -76499.681 0 -76499.681 749.28008 1854 0 -76499.681 0 -76499.681 748.89337 Loop time of 35.1088 on 32 procs for 1854 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76093.8424709 -76499.6810452 -76499.6810452 Force two-norm initial, final = 239.876 8.98179e-05 Force max component initial, final = 28.6291 1.10207e-05 Final line search alpha, max atom move = 1 1.10207e-05 Iterations, force evaluations = 1854 8134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.419 | 28.475 | 31.919 | 72.6 | 81.11 Neigh | 0.0016639 | 0.0036988 | 0.004493 | 1.5 | 0.01 Comm | 2.0622 | 5.2105 | 12.005 | 149.7 | 14.84 Output | 0.0017695 | 0.0018115 | 0.0019417 | 0.1 | 0.01 Modify | 0.010858 | 0.015293 | 0.018675 | 1.8 | 0.04 Other | | 1.402 | | | 3.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2635 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059.8 ave 39697 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089915 Ave neighs/atom = 126.148 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1854 0 -76499.681 0 -76499.681 748.89337 1855 0 -76499.681 0 -76499.681 748.89357 Loop time of 0.0252045 on 32 procs for 1 steps with 8640 atoms 54.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6810452 -76499.6810452 -76499.6810452 Force two-norm initial, final = 8.98179e-05 5.97407e-05 Force max component initial, final = 1.10207e-05 1.27152e-05 Final line search alpha, max atom move = 1 1.27152e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0078998 | 0.011157 | 0.012499 | 1.5 | 44.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072122 | 0.0020256 | 0.0050323 | 3.2 | 8.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.3628e-06 | 1.1206e-05 | 0.1 | 0.03 Other | | 0.01202 | | | 47.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39750 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1855 0 -76499.681 0 -76499.681 748.89357 152119.73 1900 0 -76499.867 0 -76499.867 -1.2898249 152161.63 2000 0 -76499.867 0 -76499.867 -3.1068803 152161.87 2100 0 -76499.868 0 -76499.868 0.35198098 152161.68 2200 0 -76499.868 0 -76499.868 0.02316604 152161.74 2300 0 -76499.868 0 -76499.868 0.057581756 152161.84 2400 0 -76499.868 0 -76499.868 0.037780265 152161.85 2500 0 -76499.868 0 -76499.868 -0.057938384 152162.11 2600 0 -76499.868 0 -76499.868 0.24607013 152162.13 2700 0 -76499.868 0 -76499.868 -0.10805897 152162.15 2800 0 -76499.868 0 -76499.868 -0.098723323 152162.16 2900 0 -76499.868 0 -76499.868 -0.053552701 152162.15 3000 0 -76499.868 0 -76499.868 0.48356853 152162.11 3100 0 -76499.868 0 -76499.868 -0.050499787 152162.15 3200 0 -76499.868 0 -76499.868 0.0036566525 152162.14 3300 0 -76499.868 0 -76499.868 0.020739551 152162.14 3400 0 -76499.868 0 -76499.868 0.015062738 152162.14 3500 0 -76499.868 0 -76499.868 -0.064591819 152162.15 3600 0 -76499.868 0 -76499.868 -0.017161379 152162.15 3700 0 -76499.868 0 -76499.868 -0.080536094 152162.15 3800 0 -76499.868 0 -76499.868 0.013285316 152162.14 3900 0 -76499.868 0 -76499.868 0.046649013 152162.14 4000 0 -76499.868 0 -76499.868 0.054370837 152162.14 4100 0 -76499.868 0 -76499.868 0.0036555849 152162.14 4200 0 -76499.868 0 -76499.868 0.0068206559 152162.14 4300 0 -76499.868 0 -76499.868 0.006095026 152162.14 4400 0 -76499.868 0 -76499.868 0.0040032975 152162.14 4500 0 -76499.868 0 -76499.868 -0.0050464735 152162.14 4600 0 -76499.868 0 -76499.868 0.05225866 152162.14 4700 0 -76499.868 0 -76499.868 -0.0038580216 152162.14 4800 0 -76499.868 0 -76499.868 -0.016645018 152162.14 4900 0 -76499.868 0 -76499.868 0.075569819 152162.14 5000 0 -76499.868 0 -76499.868 -0.04520495 152162.15 5100 0 -76499.868 0 -76499.868 0.031957478 152162.14 5200 0 -76499.868 0 -76499.868 0.081694718 152162.14 5300 0 -76499.868 0 -76499.868 -0.004621568 152162.14 5400 0 -76499.868 0 -76499.868 -0.010845236 152162.14 5500 0 -76499.868 0 -76499.868 0.00054047442 152162.14 5600 0 -76499.868 0 -76499.868 -0.042557552 152162.14 5700 0 -76499.868 0 -76499.868 0.049746182 152162.14 5800 0 -76499.868 0 -76499.868 0.0053465278 152162.14 5900 0 -76499.868 0 -76499.868 0.016404093 152162.14 6000 0 -76499.868 0 -76499.868 0.0021048597 152162.14 6100 0 -76499.868 0 -76499.868 0.0036730676 152162.14 6200 0 -76499.868 0 -76499.868 0.061465382 152162.14 6300 0 -76499.868 0 -76499.868 0.0018961121 152162.14 6400 0 -76499.868 0 -76499.868 -0.0036086656 152162.14 6500 0 -76499.868 0 -76499.868 -0.0031428941 152162.14 6600 0 -76499.868 0 -76499.868 -0.0093615182 152162.14 6700 0 -76499.868 0 -76499.868 -0.0038937302 152162.14 6800 0 -76499.868 0 -76499.868 -0.011731385 152162.14 6900 0 -76499.868 0 -76499.868 -0.00071571034 152162.14 7000 0 -76499.868 0 -76499.868 0.01518036 152162.14 7100 0 -76499.868 0 -76499.868 0.038565126 152162.14 7200 0 -76499.868 0 -76499.868 0.024725346 152162.15 7300 0 -76499.868 0 -76499.868 0.1351988 152162.14 7400 0 -76499.868 0 -76499.868 -0.047228349 152162.14 7500 0 -76499.868 0 -76499.868 -0.060459469 152162.14 7600 0 -76499.868 0 -76499.868 0.039695432 152162.14 7700 0 -76499.868 0 -76499.868 -0.0030089795 152162.14 7800 0 -76499.868 0 -76499.868 -0.0043783861 152162.14 7900 0 -76499.868 0 -76499.868 0.041926773 152162.14 8000 0 -76499.868 0 -76499.868 0.0031606751 152162.14 8100 0 -76499.868 0 -76499.868 -0.0011428773 152162.14 8200 0 -76499.868 0 -76499.868 0.0024683007 152162.14 8300 0 -76499.868 0 -76499.868 0.010189465 152162.14 8400 0 -76499.868 0 -76499.868 0.0027141107 152162.14 8500 0 -76499.868 0 -76499.868 -0.013821847 152162.14 8600 0 -76499.868 0 -76499.868 0.00055385699 152162.14 8700 0 -76499.868 0 -76499.868 0.0046313559 152162.14 8702 0 -76499.868 0 -76499.868 -0.00011537383 152162.14 Loop time of 64.3502 on 32 procs for 6847 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6810452 -76499.8677256 -76499.8677256 Force two-norm initial, final = 332.621 5.77847e-05 Force max component initial, final = 316.277 2.21843e-05 Final line search alpha, max atom move = 1 2.21843e-05 Iterations, force evaluations = 6847 13704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.549 | 48.639 | 54.187 | 84.7 | 75.58 Neigh | 1.1524 | 2.524 | 3.0102 | 39.8 | 3.92 Comm | 3.7091 | 9.1761 | 20.51 | 193.1 | 14.26 Output | 0.0068502 | 0.0069668 | 0.0074148 | 0.1 | 0.01 Modify | 0.018394 | 0.027127 | 0.036435 | 2.6 | 0.04 Other | | 3.977 | | | 6.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 1384 Dangerous builds = 856 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8702 0 -76499.868 0 -76499.868 -0.00011537383 152162.14 8711 0 -76499.868 0 -76499.868 -2.8341057e-05 152162.14 Loop time of 0.0962129 on 32 procs for 9 steps with 8640 atoms 70.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8677256 -76499.8677256 -76499.8677256 Force two-norm initial, final = 5.77811e-05 4.88521e-05 Force max component initial, final = 2.21809e-05 7.85617e-06 Final line search alpha, max atom move = 1 7.85617e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048298 | 0.067094 | 0.075136 | 3.5 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004607 | 0.012145 | 0.02861 | 7.6 | 12.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 3.887e-05 | 6.3658e-05 | 0.1 | 0.04 Other | | 0.01694 | | | 17.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 22 -76499.8677256355 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 23*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-23y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76094.574 0 -76094.574 4775.5142 100 0 -76489.53 0 -76489.53 -3936.7271 200 0 -76498.108 0 -76498.108 -3911.8874 300 0 -76498.978 0 -76498.978 -2713.9372 400 0 -76499.48 0 -76499.48 -1364.9409 500 0 -76499.516 0 -76499.516 -1232.629 600 0 -76499.647 0 -76499.647 -305.2708 700 0 -76499.655 0 -76499.655 -279.25904 800 0 -76499.661 0 -76499.661 -219.74629 900 0 -76499.69 0 -76499.69 718.7772 1000 0 -76499.696 0 -76499.696 725.76354 1100 0 -76499.696 0 -76499.696 727.75404 1200 0 -76499.696 0 -76499.696 728.66284 1300 0 -76499.697 0 -76499.697 734.03039 1400 0 -76499.697 0 -76499.697 735.10137 1500 0 -76499.697 0 -76499.697 743.37777 1600 0 -76499.697 0 -76499.697 744.1568 1700 0 -76499.697 0 -76499.697 744.87047 1800 0 -76499.697 0 -76499.697 749.99782 1900 0 -76499.697 0 -76499.697 750.91254 2000 0 -76499.697 0 -76499.697 751.33053 2100 0 -76499.697 0 -76499.697 751.50346 2200 0 -76499.697 0 -76499.697 752.11926 2300 0 -76499.697 0 -76499.697 752.68953 2400 0 -76499.697 0 -76499.697 752.81815 2500 0 -76499.697 0 -76499.697 752.99627 2600 0 -76499.697 0 -76499.697 753.19132 2700 0 -76499.697 0 -76499.697 753.71847 2800 0 -76499.697 0 -76499.697 753.77129 2900 0 -76499.697 0 -76499.697 753.83044 3000 0 -76499.697 0 -76499.697 753.87333 3100 0 -76499.697 0 -76499.697 753.96896 3200 0 -76499.697 0 -76499.697 754.01928 3204 0 -76499.697 0 -76499.697 754.01986 Loop time of 68.8265 on 32 procs for 3204 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76094.5735193 -76499.6969862 -76499.6969862 Force two-norm initial, final = 239.259 8.08943e-05 Force max component initial, final = 28.5375 1.84979e-05 Final line search alpha, max atom move = 1 1.84979e-05 Iterations, force evaluations = 3204 15958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.064 | 56.009 | 63.078 | 102.5 | 81.38 Neigh | 0.001694 | 0.0037114 | 0.0044858 | 1.5 | 0.01 Comm | 4.0393 | 10.454 | 23.877 | 206.5 | 15.19 Output | 0.0030925 | 0.0031988 | 0.0035198 | 0.1 | 0.00 Modify | 0.020634 | 0.03012 | 0.041297 | 2.7 | 0.04 Other | | 2.326 | | | 3.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2625.62 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34058.2 ave 39713 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089864 Ave neighs/atom = 126.142 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3204 0 -76499.697 0 -76499.697 754.01986 3206 0 -76499.697 0 -76499.697 754.01965 Loop time of 0.0351217 on 32 procs for 2 steps with 8640 atoms 60.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6969862 -76499.6969862 -76499.6969862 Force two-norm initial, final = 8.08943e-05 9.08359e-05 Force max component initial, final = 1.84979e-05 3.13115e-05 Final line search alpha, max atom move = 1 3.13115e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012979 | 0.018118 | 0.020296 | 1.9 | 51.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001214 | 0.0032934 | 0.007921 | 4.0 | 9.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 9.9614e-06 | 1.6212e-05 | 0.1 | 0.03 Other | | 0.0137 | | | 39.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3206 0 -76499.697 0 -76499.697 754.01965 152119.73 3300 0 -76499.884 0 -76499.884 2.0312683 152161.67 3400 0 -76499.884 0 -76499.884 -2.986779 152162.01 3500 0 -76499.885 0 -76499.885 -0.93671245 152161.94 3600 0 -76499.885 0 -76499.885 -0.15205634 152161.92 3700 0 -76499.885 0 -76499.885 1.3231345 152161.9 3800 0 -76499.885 0 -76499.885 -0.70484528 152161.96 3900 0 -76499.885 0 -76499.885 0.075104411 152161.94 4000 0 -76499.885 0 -76499.885 -2.4319189 152162.22 4100 0 -76499.885 0 -76499.885 -0.31260523 152162.12 4200 0 -76499.885 0 -76499.885 0.15296902 152162.11 4300 0 -76499.885 0 -76499.885 0.051191915 152162.19 4400 0 -76499.885 0 -76499.885 0.75625731 152162.15 4500 0 -76499.885 0 -76499.885 -0.13961366 152162.21 4600 0 -76499.885 0 -76499.885 -0.052064265 152162.21 4700 0 -76499.885 0 -76499.885 -0.086635467 152162.31 4800 0 -76499.885 0 -76499.885 0.13774654 152162.3 4900 0 -76499.885 0 -76499.885 -0.16060719 152162.32 5000 0 -76499.885 0 -76499.885 0.12292897 152162.31 5100 0 -76499.885 0 -76499.885 -0.48754952 152162.35 5200 0 -76499.885 0 -76499.885 0.69946196 152162.29 5300 0 -76499.885 0 -76499.885 0.36789354 152162.33 5400 0 -76499.885 0 -76499.885 0.026986666 152162.35 5500 0 -76499.885 0 -76499.885 -0.025090485 152162.36 5600 0 -76499.885 0 -76499.885 -0.11273922 152162.41 5700 0 -76499.885 0 -76499.885 0.30214244 152162.38 5800 0 -76499.885 0 -76499.885 -0.007141422 152162.4 5900 0 -76499.885 0 -76499.885 0.063681871 152162.4 6000 0 -76499.885 0 -76499.885 0.28518212 152162.39 6100 0 -76499.885 0 -76499.885 -0.029741662 152162.4 6200 0 -76499.885 0 -76499.885 -0.11740766 152162.41 6300 0 -76499.885 0 -76499.885 -0.0016383308 152162.4 6400 0 -76499.885 0 -76499.885 0.011364199 152162.4 6500 0 -76499.885 0 -76499.885 0.068783861 152162.4 6600 0 -76499.885 0 -76499.885 -0.34373102 152162.42 6700 0 -76499.885 0 -76499.885 0.18350816 152162.39 6800 0 -76499.885 0 -76499.885 -0.020765293 152162.41 6900 0 -76499.885 0 -76499.885 -5.0592594 152162.67 7000 0 -76499.885 0 -76499.885 0.36631236 152162.39 7100 0 -76499.885 0 -76499.885 -0.2774603 152162.42 7200 0 -76499.885 0 -76499.885 0.056754437 152162.41 7300 0 -76499.885 0 -76499.885 0.049830896 152162.41 7400 0 -76499.885 0 -76499.885 -0.19810164 152162.42 7500 0 -76499.885 0 -76499.885 -0.03830358 152162.41 7600 0 -76499.885 0 -76499.885 -0.059332302 152162.42 7700 0 -76499.885 0 -76499.885 -0.18529943 152162.42 7800 0 -76499.885 0 -76499.885 0.066911789 152162.41 7900 0 -76499.885 0 -76499.885 0.90294786 152162.37 8000 0 -76499.885 0 -76499.885 0.033330487 152162.41 8100 0 -76499.885 0 -76499.885 -0.016959258 152162.42 8200 0 -76499.885 0 -76499.885 0.03969124 152162.42 8300 0 -76499.885 0 -76499.885 -0.3726012 152162.44 8400 0 -76499.885 0 -76499.885 0.047609791 152162.42 8500 0 -76499.885 0 -76499.885 0.00097573644 152162.42 8600 0 -76499.885 0 -76499.885 -0.013968477 152162.42 8700 0 -76499.885 0 -76499.885 0.012053169 152162.42 8800 0 -76499.885 0 -76499.885 -0.29443287 152162.46 8900 0 -76499.885 0 -76499.885 -0.01500328 152162.45 9000 0 -76499.885 0 -76499.885 -0.13138789 152162.45 9100 0 -76499.885 0 -76499.885 -0.10617585 152162.45 9200 0 -76499.885 0 -76499.885 -0.26406135 152162.46 9300 0 -76499.885 0 -76499.885 -0.049032012 152162.45 9400 0 -76499.885 0 -76499.885 0.083063489 152162.44 9500 0 -76499.885 0 -76499.885 0.20964298 152162.44 9600 0 -76499.885 0 -76499.885 -0.0076852722 152162.45 9700 0 -76499.885 0 -76499.885 0.14308142 152162.44 9800 0 -76499.885 0 -76499.885 -0.0060460034 152162.45 9900 0 -76499.885 0 -76499.885 0.056906811 152162.45 10000 0 -76499.885 0 -76499.885 0.020881703 152162.45 10100 0 -76499.885 0 -76499.885 -0.011766404 152162.45 10200 0 -76499.885 0 -76499.885 -0.14513724 152162.46 10300 0 -76499.885 0 -76499.885 0.024590816 152162.45 10400 0 -76499.885 0 -76499.885 -0.27243746 152162.46 10500 0 -76499.885 0 -76499.885 0.045992595 152162.45 10519 0 -76499.885 0 -76499.885 -0.032315064 152162.45 Loop time of 115.452 on 32 procs for 7313 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6969862 -76499.88507 -76499.88507 Force two-norm initial, final = 333.918 0.0114692 Force max component initial, final = 317.668 0.00743818 Final line search alpha, max atom move = 0.000123803 9.2087e-07 Iterations, force evaluations = 7313 23243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.83 | 83.257 | 91.508 | 93.6 | 72.11 Neigh | 4.754 | 10.19 | 12.036 | 79.3 | 8.83 Comm | 6.8719 | 15.986 | 35.829 | 251.6 | 13.85 Output | 0.0072262 | 0.0073669 | 0.0078874 | 0.1 | 0.01 Modify | 0.03177 | 0.047051 | 0.062706 | 3.6 | 0.04 Other | | 5.965 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.3 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090603 Ave neighs/atom = 126.227 Neighbor list builds = 5604 Dangerous builds = 4107 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10519 0 -76499.885 0 -76499.885 -0.032315064 152162.45 10600 0 -76499.885 0 -76499.885 0.043552731 152162.45 10700 0 -76499.885 0 -76499.885 -0.098648122 152162.45 10800 0 -76499.885 0 -76499.885 -0.017575542 152162.45 10900 0 -76499.885 0 -76499.885 0.37871543 152162.43 11000 0 -76499.885 0 -76499.885 -0.19092986 152162.46 11100 0 -76499.885 0 -76499.885 -0.074435367 152162.45 11135 0 -76499.885 0 -76499.885 -0.19367532 152162.46 Loop time of 8.91997 on 32 procs for 616 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.88507 -76499.8850705 -76499.8850705 Force two-norm initial, final = 0.0114712 0.0700707 Force max component initial, final = 0.00744563 0.0449957 Final line search alpha, max atom move = 1.19613e-05 5.38205e-07 Iterations, force evaluations = 616 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0883 | 6.5468 | 7.2147 | 27.8 | 73.39 Neigh | 0.30073 | 0.64412 | 0.76102 | 19.9 | 7.22 Comm | 0.51348 | 1.2304 | 2.8106 | 71.9 | 13.79 Output | 0.00057435 | 0.00059376 | 0.00071454 | 0.1 | 0.01 Modify | 0.0024638 | 0.0038176 | 0.0056612 | 1.3 | 0.04 Other | | 0.4942 | | | 5.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.3 ave 39755 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090603 Ave neighs/atom = 126.227 Neighbor list builds = 354 Dangerous builds = 245 print "GAMMA: $a $b ${ener}" GAMMA: 0 23 -76499.885070523 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 24*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-24y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76100.501 0 -76100.501 4651.4882 100 0 -76490.248 0 -76490.248 -4060.1686 200 0 -76498.595 0 -76498.595 -3210.9119 300 0 -76499.148 0 -76499.148 -2317.2211 400 0 -76499.267 0 -76499.267 -2021.5093 500 0 -76499.57 0 -76499.57 -810.91615 600 0 -76499.605 0 -76499.605 -648.18017 700 0 -76499.677 0 -76499.677 195.8283 800 0 -76499.683 0 -76499.683 251.79147 900 0 -76499.688 0 -76499.688 293.09633 1000 0 -76499.692 0 -76499.692 420.60541 1100 0 -76499.693 0 -76499.693 463.0036 1200 0 -76499.693 0 -76499.693 484.12144 1300 0 -76499.694 0 -76499.694 504.78495 1400 0 -76499.695 0 -76499.695 601.21325 1500 0 -76499.696 0 -76499.696 670.81879 1600 0 -76499.696 0 -76499.696 692.03076 1700 0 -76499.696 0 -76499.696 706.87704 1800 0 -76499.696 0 -76499.696 715.97639 1900 0 -76499.696 0 -76499.696 719.91778 2000 0 -76499.696 0 -76499.696 726.32311 2100 0 -76499.696 0 -76499.696 738.57294 2200 0 -76499.696 0 -76499.696 739.93583 2300 0 -76499.696 0 -76499.696 740.82051 2400 0 -76499.696 0 -76499.696 743.17781 2500 0 -76499.696 0 -76499.696 747.60897 2600 0 -76499.696 0 -76499.696 750.71901 2700 0 -76499.696 0 -76499.696 753.53686 2800 0 -76499.696 0 -76499.696 757.26668 2900 0 -76499.696 0 -76499.696 758.02823 3000 0 -76499.696 0 -76499.696 758.4912 3100 0 -76499.696 0 -76499.696 758.95339 3200 0 -76499.696 0 -76499.696 759.21986 3300 0 -76499.696 0 -76499.696 759.29355 3400 0 -76499.696 0 -76499.696 759.26305 3472 0 -76499.696 0 -76499.696 759.23356 Loop time of 65.4591 on 32 procs for 3472 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76100.5011864 -76499.6961942 -76499.6961942 Force two-norm initial, final = 234.298 9.52713e-05 Force max component initial, final = 27.7995 1.40214e-05 Final line search alpha, max atom move = 1 1.40214e-05 Iterations, force evaluations = 3472 15171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.148 | 53.293 | 59.871 | 99.8 | 81.41 Neigh | 0.0017011 | 0.0037149 | 0.0044858 | 1.5 | 0.01 Comm | 3.8903 | 9.867 | 22.726 | 205.6 | 15.07 Output | 0.0033281 | 0.0033896 | 0.0035884 | 0.1 | 0.01 Modify | 0.019782 | 0.028439 | 0.036516 | 2.6 | 0.04 Other | | 2.263 | | | 3.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2630.38 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059 ave 39725 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3472 0 -76499.696 0 -76499.696 759.23356 3473 0 -76499.696 0 -76499.696 759.22992 Loop time of 0.0256872 on 32 procs for 1 steps with 8640 atoms 55.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6961942 -76499.6961942 -76499.6961942 Force two-norm initial, final = 9.52713e-05 9.69415e-05 Force max component initial, final = 1.40214e-05 1.74791e-05 Final line search alpha, max atom move = 1 1.74791e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079269 | 0.011186 | 0.012546 | 1.5 | 43.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000741 | 0.0020509 | 0.0050509 | 3.2 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.1691e-06 | 1.2875e-05 | 0.1 | 0.02 Other | | 0.01244 | | | 48.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39744 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3473 0 -76499.696 0 -76499.696 759.22992 152119.73 3500 0 -76499.885 0 -76499.885 -20.36252 152163.53 3600 0 -76499.886 0 -76499.886 -12.475114 152162.86 3700 0 -76499.886 0 -76499.886 -14.400813 152162.98 3800 0 -76499.887 0 -76499.887 1.0321415 152162.16 3900 0 -76499.887 0 -76499.887 0.26879914 152162.23 4000 0 -76499.887 0 -76499.887 1.8585254 152162.18 4100 0 -76499.887 0 -76499.887 0.71679426 152162.21 4200 0 -76499.887 0 -76499.887 1.0844497 152162.2 4300 0 -76499.887 0 -76499.887 0.51995289 152162.24 4400 0 -76499.887 0 -76499.887 0.94503553 152162.22 4500 0 -76499.887 0 -76499.887 -8.3325159 152162.81 4600 0 -76499.887 0 -76499.887 -1.4472682 152162.37 4700 0 -76499.887 0 -76499.887 8.9851156 152161.83 4800 0 -76499.887 0 -76499.887 -0.14634146 152162.32 4900 0 -76499.887 0 -76499.887 -0.098890783 152162.36 5000 0 -76499.887 0 -76499.887 0.053179761 152162.36 5100 0 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152162.79 16200 0 -76499.887 0 -76499.887 -0.010143738 152162.78 16300 0 -76499.887 0 -76499.887 -0.00941861 152162.78 16400 0 -76499.887 0 -76499.887 -0.0068482812 152162.78 16500 0 -76499.887 0 -76499.887 -0.017560663 152162.78 16600 0 -76499.887 0 -76499.887 0.016225742 152162.78 16700 0 -76499.887 0 -76499.887 -0.011841152 152162.78 16800 0 -76499.887 0 -76499.887 -0.0022129036 152162.78 16900 0 -76499.887 0 -76499.887 -0.0070687515 152162.78 17000 0 -76499.887 0 -76499.887 -0.069633311 152162.78 17100 0 -76499.887 0 -76499.887 -0.16780336 152162.79 17200 0 -76499.887 0 -76499.887 0.021874613 152162.78 17300 0 -76499.887 0 -76499.887 0.018486655 152162.78 17400 0 -76499.887 0 -76499.887 0.06133877 152162.77 17500 0 -76499.887 0 -76499.887 0.000721995 152162.78 17600 0 -76499.887 0 -76499.887 -0.0010229412 152162.78 17700 0 -76499.887 0 -76499.887 -0.011528578 152162.78 17800 0 -76499.887 0 -76499.887 0.016924547 152162.78 17900 0 -76499.887 0 -76499.887 0.01288384 152162.78 18000 0 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-76499.887 -0.007918679 152162.78 19900 0 -76499.887 0 -76499.887 0.014871526 152162.78 20000 0 -76499.887 0 -76499.887 0.047192745 152162.77 20100 0 -76499.887 0 -76499.887 0.018798271 152162.78 20200 0 -76499.887 0 -76499.887 0.0073870564 152162.78 20300 0 -76499.887 0 -76499.887 -0.0013220507 152162.78 20400 0 -76499.887 0 -76499.887 0.056586193 152162.77 20500 0 -76499.887 0 -76499.887 -0.46432747 152162.8 20600 0 -76499.887 0 -76499.887 -0.027278631 152162.78 20700 0 -76499.887 0 -76499.887 -0.064688758 152162.78 20800 0 -76499.887 0 -76499.887 -0.03953327 152162.78 20900 0 -76499.887 0 -76499.887 -0.033837695 152162.78 21000 0 -76499.887 0 -76499.887 0.051719402 152162.78 21100 0 -76499.887 0 -76499.887 -0.0031228142 152162.78 21200 0 -76499.887 0 -76499.887 0.004094953 152162.78 21300 0 -76499.887 0 -76499.887 0.00053451008 152162.78 21367 0 -76463.218 0 -76463.218 -332.87596 152162.77 Loop time of 240.531 on 32 procs for 17894 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6961942 -76499.887068 -76463.2180315 Force two-norm initial, final = 336.286 57.3163 Force max component initial, final = 319.911 41.782 Final line search alpha, max atom move = 5.57804e-05 0.00233062 Iterations, force evaluations = 17894 48007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.74 | 171.86 | 189.67 | 131.7 | 71.45 Neigh | 10.554 | 22.688 | 26.627 | 118.5 | 9.43 Comm | 14.14 | 33.315 | 73.969 | 359.4 | 13.85 Output | 0.017737 | 0.018031 | 0.019368 | 0.2 | 0.01 Modify | 0.062557 | 0.10168 | 0.16602 | 8.3 | 0.04 Other | | 12.55 | | | 5.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.1 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090050 Ave neighs/atom = 126.163 Neighbor list builds = 12420 Dangerous builds = 9260 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21367 0 -76499.887 0 -76499.887 0.064166093 152162.77 21400 0 -76499.887 0 -76499.887 -0.0046976323 152162.78 21500 0 -76499.887 0 -76499.887 -0.053020268 152162.78 21600 0 -76499.887 0 -76499.887 -0.020133587 152162.78 21700 0 -76499.887 0 -76499.887 0.0089989157 152162.78 21800 0 -76499.887 0 -76499.887 0.00021031526 152162.78 21900 0 -76499.887 0 -76499.887 -0.025607227 152162.78 22000 0 -76499.887 0 -76499.887 0.26317311 152162.76 22100 0 -76499.887 0 -76499.887 -0.037184281 152162.78 22200 0 -76499.887 0 -76499.887 0.017318617 152162.78 22300 0 -76499.887 0 -76499.887 -0.0021143456 152162.78 22400 0 -76499.887 0 -76499.887 0.00011153761 152162.78 22500 0 -76499.887 0 -76499.887 -0.11593923 152162.78 22600 0 -76499.887 0 -76499.887 -0.062741049 152162.78 22700 0 -76499.887 0 -76499.887 -0.1116089 152162.78 22800 0 -76499.887 0 -76499.887 0.0011439256 152162.78 22900 0 -76499.887 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0.027328767 152162.78 37500 0 -76499.887 0 -76499.887 0.080214502 152162.77 37600 0 -76499.887 0 -76499.887 -0.0059647471 152162.78 37700 0 -76499.887 0 -76499.887 -0.00073254057 152162.78 37800 0 -76499.887 0 -76499.887 0.012707632 152162.78 37900 0 -76499.887 0 -76499.887 0.023641751 152162.78 38000 0 -76499.887 0 -76499.887 0.0010470795 152162.78 38100 0 -76499.887 0 -76499.887 -0.0024470522 152162.78 38200 0 -76499.887 0 -76499.887 0.0564292 152162.77 38300 0 -76499.887 0 -76499.887 -0.0001153998 152162.78 38400 0 -76499.887 0 -76499.887 -0.056331153 152162.78 38500 0 -76499.887 0 -76499.887 0.14662371 152162.77 38600 0 -76499.887 0 -76499.887 -0.023852775 152162.78 38700 0 -76499.887 0 -76499.887 0.012414344 152162.78 38800 0 -76499.887 0 -76499.887 0.0040591888 152162.78 38900 0 -76499.887 0 -76499.887 -0.06641073 152162.78 39000 0 -76499.887 0 -76499.887 -0.04018976 152162.78 39100 0 -76499.887 0 -76499.887 0.00046325536 152162.78 39200 0 -76499.887 0 -76499.887 -0.3286471 152162.79 39300 0 -76499.887 0 -76499.887 0.0013766599 152162.78 39400 0 -76499.887 0 -76499.887 -0.0036870038 152162.78 39500 0 -76499.887 0 -76499.887 -0.011503698 152162.78 39600 0 -76499.887 0 -76499.887 -0.0092724734 152162.78 39700 0 -76499.887 0 -76499.887 -0.0015654729 152162.78 39800 0 -76499.887 0 -76499.887 0.00098269951 152162.78 39900 0 -76499.887 0 -76499.887 -0.56981943 152162.81 40000 0 -76499.887 0 -76499.887 -0.64218647 152162.81 40100 0 -76499.887 0 -76499.887 0.0052091891 152162.78 40200 0 -76499.887 0 -76499.887 -0.012074668 152162.78 40260 0 -76499.887 0 -76499.887 -0.013197768 152162.78 Loop time of 229.02 on 32 procs for 18893 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.887068 -76499.8870688 -76499.8870688 Force two-norm initial, final = 0.0114579 0.0138645 Force max component initial, final = 0.00927509 0.00988182 Final line search alpha, max atom move = 0.000162323 1.60405e-06 Iterations, force evaluations = 18893 47418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.47 | 168.7 | 186.52 | 143.7 | 73.66 Neigh | 7.2968 | 15.708 | 18.42 | 98.6 | 6.86 Comm | 13.651 | 32.048 | 72.4 | 364.7 | 13.99 Output | 0.023095 | 0.025337 | 0.026903 | 0.6 | 0.01 Modify | 0.062129 | 0.094785 | 0.13345 | 5.2 | 0.04 Other | | 12.45 | | | 5.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 8596 Dangerous builds = 5485 print "GAMMA: $a $b ${ener}" GAMMA: 0 24 -76499.8870688087 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 25*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-25y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76110.984 0 -76110.984 4525.1345 100 0 -76489.346 0 -76489.346 -3902.7417 200 0 -76497.761 0 -76497.761 -3893.1342 300 0 -76499.256 0 -76499.256 -1879.8508 400 0 -76499.447 0 -76499.447 -1271.1202 500 0 -76499.544 0 -76499.544 -782.61771 600 0 -76499.639 0 -76499.639 159.92924 700 0 -76499.645 0 -76499.645 225.01303 800 0 -76499.647 0 -76499.647 265.901 900 0 -76499.65 0 -76499.65 362.55587 1000 0 -76499.652 0 -76499.652 456.61134 1100 0 -76499.653 0 -76499.653 512.11844 1200 0 -76499.656 0 -76499.656 789.62368 1300 0 -76499.656 0 -76499.656 779.53638 1400 0 -76499.656 0 -76499.656 777.87528 1500 0 -76499.656 0 -76499.656 774.0811 1600 0 -76499.656 0 -76499.656 773.40509 1700 0 -76499.656 0 -76499.656 771.70486 1800 0 -76499.656 0 -76499.656 770.10009 1900 0 -76499.656 0 -76499.656 768.3441 2000 0 -76499.656 0 -76499.656 766.97575 2100 0 -76499.656 0 -76499.656 764.99724 2200 0 -76499.656 0 -76499.656 762.34783 2300 0 -76499.656 0 -76499.656 762.60024 2400 0 -76499.656 0 -76499.656 762.97529 2432 0 -76499.656 0 -76499.656 763.00605 Loop time of 40.0304 on 32 procs for 2432 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76110.9835317 -76499.6557114 -76499.6557114 Force two-norm initial, final = 225.736 9.98077e-05 Force max component initial, final = 26.48 1.08541e-05 Final line search alpha, max atom move = 1 1.08541e-05 Iterations, force evaluations = 2432 9271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 32.636 | 36.647 | 78.5 | 81.53 Neigh | 0.0016999 | 0.003717 | 0.004493 | 1.5 | 0.01 Comm | 2.3875 | 6.0341 | 13.893 | 160.7 | 15.07 Output | 0.0023389 | 0.0024314 | 0.0026972 | 0.1 | 0.01 Modify | 0.012935 | 0.01711 | 0.02213 | 1.9 | 0.04 Other | | 1.337 | | | 3.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2630.38 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.1 ave 39724 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089956 Ave neighs/atom = 126.152 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2432 0 -76499.656 0 -76499.656 763.00605 2434 0 -76499.656 0 -76499.656 763.00454 Loop time of 0.0341827 on 32 procs for 2 steps with 8640 atoms 57.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6557114 -76499.6557114 -76499.6557114 Force two-norm initial, final = 9.98077e-05 6.25291e-05 Force max component initial, final = 1.08541e-05 1.02777e-05 Final line search alpha, max atom move = 1 1.02777e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012979 | 0.018187 | 0.020346 | 1.9 | 53.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012295 | 0.0032952 | 0.0079975 | 4.1 | 9.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 9.9316e-06 | 1.6928e-05 | 0.1 | 0.03 Other | | 0.01269 | | | 37.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39745 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2434 0 -76499.656 0 -76499.656 763.00454 152119.73 2500 0 -76499.848 0 -76499.848 0.3988008 152162.35 2600 0 -76499.848 0 -76499.848 0.30335157 152162.36 2700 0 -76499.848 0 -76499.848 0.45434275 152162.38 2800 0 -76499.848 0 -76499.848 2.2724462 152162.45 2900 0 -76499.849 0 -76499.849 -4.0162859 152162.66 3000 0 -76499.849 0 -76499.849 4.0956201 152162.23 3100 0 -76499.849 0 -76499.849 -13.352461 152163.45 3200 0 -76499.849 0 -76499.849 0.40511975 152162.52 3300 0 -76499.849 0 -76499.849 -3.9407393 152162.75 3400 0 -76499.849 0 -76499.849 0.53421788 152162.62 3500 0 -76499.849 0 -76499.849 -0.38774014 152162.82 3600 0 -76499.849 0 -76499.849 0.14378733 152162.82 3700 0 -76499.849 0 -76499.849 0.5515952 152162.78 3800 0 -76499.849 0 -76499.849 -0.29903689 152162.83 3900 0 -76499.849 0 -76499.849 0.44975509 152162.81 4000 0 -76499.849 0 -76499.849 -0.27162401 152162.9 4100 0 -76499.849 0 -76499.849 -1.5141914 152162.97 4200 0 -76499.849 0 -76499.849 0.25129277 152162.87 4300 0 -76499.849 0 -76499.849 -0.54325001 152162.92 4400 0 -76499.849 0 -76499.849 0.073220773 152162.89 4500 0 -76499.849 0 -76499.849 -0.2340713 152162.91 4600 0 -76499.849 0 -76499.849 0.14301503 152162.93 4700 0 -76499.849 0 -76499.849 0.058839837 152162.93 4800 0 -76499.849 0 -76499.849 -0.30959664 152162.95 4900 0 -76499.849 0 -76499.849 -0.031608446 152162.94 5000 0 -76499.849 0 -76499.849 0.19781726 152162.93 5100 0 -76499.849 0 -76499.849 -0.091000139 152162.96 5200 0 -76499.849 0 -76499.849 -0.0041764169 152162.96 5300 0 -76499.849 0 -76499.849 -0.028443251 152162.96 5400 0 -76499.849 0 -76499.849 0.10505034 152162.96 5500 0 -76499.849 0 -76499.849 -10.182599 152163.54 5600 0 -76499.849 0 -76499.849 0.17123066 152163.04 5700 0 -76499.849 0 -76499.849 -0.23295738 152163.05 5800 0 -76499.849 0 -76499.849 -0.61365429 152163.06 5900 0 -76499.849 0 -76499.849 -0.02265332 152163.02 6000 0 -76499.849 0 -76499.849 -0.91889254 152163.06 6100 0 -76499.849 0 -76499.849 0.050479562 152163.01 6200 0 -76499.849 0 -76499.849 0.050256528 152163.01 6300 0 -76499.849 0 -76499.849 0.16703772 152163 6400 0 -76499.849 0 -76499.849 -0.31907324 152163.03 6500 0 -76499.849 0 -76499.849 -0.49711318 152163.04 6600 0 -76499.849 0 -76499.849 -0.023288616 152163.01 6700 0 -76499.849 0 -76499.849 -0.18576964 152163.02 6800 0 -76499.849 0 -76499.849 0.031755608 152162.97 6900 0 -76499.849 0 -76499.849 0.032014932 152162.97 7000 0 -76499.849 0 -76499.849 -0.03734545 152162.98 7100 0 -76499.849 0 -76499.849 -0.3822086 152163 7200 0 -76499.849 0 -76499.849 -0.073105283 152162.98 7300 0 -76499.849 0 -76499.849 -0.31059255 152163 7400 0 -76499.849 0 -76499.849 0.085506865 152162.98 7500 0 -76499.849 0 -76499.849 0.4095396 152163 7600 0 -76499.849 0 -76499.849 -0.0068981461 152163.01 7700 0 -76499.849 0 -76499.849 0.14188342 152163 7800 0 -76499.849 0 -76499.849 -0.059103372 152163.01 7900 0 -76499.849 0 -76499.849 -0.020728828 152163.01 8000 0 -76499.849 0 -76499.849 -0.0090703955 152163.01 8100 0 -76499.849 0 -76499.849 0.12813511 152163 8200 0 -76499.849 0 -76499.849 0.089919691 152163 8300 0 -76499.849 0 -76499.849 -0.21629581 152163.02 8400 0 -76499.849 0 -76499.849 0.0037030459 152163.01 8500 0 -76499.849 0 -76499.849 0.007498978 152163.01 8600 0 -76499.849 0 -76499.849 -2.2009077 152163.12 8700 0 -76499.849 0 -76499.849 -0.022611314 152163.01 8800 0 -76499.849 0 -76499.849 -0.0046149796 152163 8900 0 -76499.849 0 -76499.849 0.017426464 152163 9000 0 -76499.849 0 -76499.849 -0.092901446 152163 9100 0 -76499.849 0 -76499.849 -0.018095581 152163 9200 0 -76499.849 0 -76499.849 0.0071560387 152163 9300 0 -76499.849 0 -76499.849 0.015296987 152163 9400 0 -76499.849 0 -76499.849 -1.5817876 152163.08 9500 0 -76499.849 0 -76499.849 0.013645704 152163 9600 0 -76499.849 0 -76499.849 -0.029537781 152163 9700 0 -76499.849 0 -76499.849 -0.0098590155 152163 9800 0 -76499.849 0 -76499.849 -0.21193549 152163.01 9900 0 -76499.849 0 -76499.849 -0.008367366 152163 10000 0 -76499.849 0 -76499.849 0.055944451 152163 10100 0 -76499.849 0 -76499.849 0.0012203227 152163 10200 0 -76499.849 0 -76499.849 -0.047266578 152163.01 10300 0 -76499.849 0 -76499.849 0.011912062 152163 10400 0 -76499.849 0 -76499.849 -0.024589167 152163 10500 0 -76499.849 0 -76499.849 0.035176806 152163 10600 0 -76499.849 0 -76499.849 -0.0015605858 152163 10648 0 -76499.849 0 -76499.849 -0.07075376 152163.01 Loop time of 126.113 on 32 procs for 8214 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6557114 -76499.849119 -76499.849119 Force two-norm initial, final = 338.398 0.0388301 Force max component initial, final = 321.846 0.0252079 Final line search alpha, max atom move = 3.16953e-05 7.9897e-07 Iterations, force evaluations = 8214 25131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.76 | 90.271 | 99.146 | 95.8 | 71.58 Neigh | 5.5316 | 11.902 | 13.954 | 85.8 | 9.44 Comm | 7.6174 | 17.301 | 39.03 | 266.3 | 13.72 Output | 0.0080814 | 0.0081948 | 0.0088723 | 0.1 | 0.01 Modify | 0.033672 | 0.048491 | 0.063271 | 3.2 | 0.04 Other | | 6.582 | | | 5.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 6517 Dangerous builds = 4794 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10648 0 -76499.849 0 -76499.849 -0.07075376 152163.01 10700 0 -76499.849 0 -76499.849 -0.056582832 152163.01 10800 0 -76499.849 0 -76499.849 0.027820981 152163 10900 0 -76499.849 0 -76499.849 -0.15043816 152163.01 11000 0 -76499.849 0 -76499.849 -0.027956644 152163.01 11100 0 -76499.849 0 -76499.849 0.036104509 152163 11200 0 -76499.849 0 -76499.849 -0.11060625 152163.01 11300 0 -76499.849 0 -76499.849 0.060214754 152163 11400 0 -76499.849 0 -76499.849 0.011027088 152163 11500 0 -76499.849 0 -76499.849 0.0068138757 152163 11600 0 -76499.849 0 -76499.849 0.0090854362 152163 11700 0 -76499.849 0 -76499.849 0.025873667 152163 11800 0 -76499.849 0 -76499.849 -0.030479801 152163.01 11900 0 -76499.849 0 -76499.849 0.16837376 152163 12000 0 -76499.849 0 -76499.849 0.033523992 152163 12100 0 -76499.849 0 -76499.849 -0.0046391646 152163.01 12200 0 -76499.849 0 -76499.849 -0.0075725632 152163.01 12300 0 -76499.849 0 -76499.849 0.039334643 152163 12400 0 -76499.849 0 -76499.849 0.011910879 152163.01 12500 0 -76499.849 0 -76499.849 0.01383411 152163.01 12600 0 -76499.849 0 -76499.849 -0.15522036 152163.02 12700 0 -76499.849 0 -76499.849 0.0016551878 152163.01 12800 0 -76499.849 0 -76499.849 -0.012722351 152163.01 12900 0 -76499.849 0 -76499.849 -0.0078463292 152163.01 13000 0 -76499.849 0 -76499.849 0.043134979 152163.01 13100 0 -76499.849 0 -76499.849 -0.13501836 152163.02 13200 0 -76499.849 0 -76499.849 0.023933188 152163.01 13300 0 -76499.849 0 -76499.849 -0.36234867 152163.03 13400 0 -76499.849 0 -76499.849 -0.093410301 152163.02 13500 0 -76499.849 0 -76499.849 -0.082509068 152163.02 13600 0 -76499.849 0 -76499.849 0.055880773 152163.01 13700 0 -76499.849 0 -76499.849 -0.14780228 152163.02 13800 0 -76499.849 0 -76499.849 0.010452093 152163.01 13900 0 -76499.849 0 -76499.849 -0.0044115028 152163.01 13910 0 -76499.849 0 -76499.849 -0.0091724307 152163.01 Loop time of 46.2135 on 32 procs for 3262 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.849119 -76499.8491292 -76499.8491292 Force two-norm initial, final = 0.0388367 0.00507269 Force max component initial, final = 0.0252039 0.00402438 Final line search alpha, max atom move = 0.000538917 2.16881e-06 Iterations, force evaluations = 3262 9519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.282 | 33.961 | 37.525 | 64.2 | 73.49 Neigh | 1.5158 | 3.2631 | 3.8261 | 45.0 | 7.06 Comm | 2.8279 | 6.4681 | 14.623 | 164.1 | 14.00 Output | 0.0033293 | 0.0034388 | 0.0037119 | 0.1 | 0.01 Modify | 0.012794 | 0.018271 | 0.021997 | 1.8 | 0.04 Other | | 2.5 | | | 5.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1786 Dangerous builds = 1198 print "GAMMA: $a $b ${ener}" GAMMA: 0 25 -76499.8491292349 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 26*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-26y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76125.269 0 -76125.269 4284.1033 100 0 -76487.628 0 -76487.628 -3613.487 200 0 -76497.093 0 -76497.093 -4058.6311 300 0 -76499.204 0 -76499.204 -1671.2087 400 0 -76499.393 0 -76499.393 -1041.2959 500 0 -76499.507 0 -76499.507 -411.00347 600 0 -76499.525 0 -76499.525 -293.31718 700 0 -76499.57 0 -76499.57 325.8964 800 0 -76499.573 0 -76499.573 385.7791 900 0 -76499.574 0 -76499.574 427.27722 1000 0 -76499.578 0 -76499.578 700.30141 1100 0 -76499.578 0 -76499.578 705.91732 1200 0 -76499.578 0 -76499.578 719.7437 1300 0 -76499.578 0 -76499.578 776.4187 1400 0 -76499.578 0 -76499.578 775.17342 1500 0 -76499.578 0 -76499.578 772.4528 1600 0 -76499.578 0 -76499.578 768.76433 1700 0 -76499.578 0 -76499.578 768.02182 1800 0 -76499.578 0 -76499.578 766.85344 1900 0 -76499.578 0 -76499.578 766.4447 2000 0 -76499.578 0 -76499.578 766.35542 2056 0 -76499.578 0 -76499.578 766.4255 Loop time of 32.2189 on 32 procs for 2056 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76125.2694301 -76499.5782646 -76499.5782646 Force two-norm initial, final = 214.079 8.34645e-05 Force max component initial, final = 24.6915 1.28649e-05 Final line search alpha, max atom move = 1 1.28649e-05 Iterations, force evaluations = 2056 7428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 26.247 | 29.48 | 70.7 | 81.46 Neigh | 0.0016983 | 0.0037166 | 0.0044918 | 1.5 | 0.01 Comm | 1.8662 | 4.8244 | 11.207 | 145.3 | 14.97 Output | 0.0019069 | 0.0019678 | 0.0021217 | 0.1 | 0.01 Modify | 0.010153 | 0.013758 | 0.017984 | 1.8 | 0.04 Other | | 1.128 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059 ave 39724 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2056 0 -76499.578 0 -76499.578 766.4255 2057 0 -76499.578 0 -76499.578 766.42405 Loop time of 0.0265564 on 32 procs for 1 steps with 8640 atoms 52.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.5782646 -76499.5782646 -76499.5782646 Force two-norm initial, final = 8.34645e-05 9.9729e-05 Force max component initial, final = 1.28649e-05 2.24565e-05 Final line search alpha, max atom move = 1 2.24565e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007935 | 0.01125 | 0.012586 | 1.5 | 42.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075793 | 0.0020471 | 0.00512 | 3.3 | 7.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.9588e-06 | 1.1683e-05 | 0.1 | 0.03 Other | | 0.01325 | | | 49.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39743 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2057 0 -76499.578 0 -76499.578 766.42405 152119.73 2100 0 -76499.773 0 -76499.773 -0.015858768 152162.26 2200 0 -76499.773 0 -76499.773 -0.4225836 152162.45 2300 0 -76499.773 0 -76499.773 2.7844565 152162.51 2400 0 -76499.773 0 -76499.773 0.11415838 152162.67 2500 0 -76499.773 0 -76499.773 2.9601222 152162.61 2600 0 -76499.774 0 -76499.774 -0.39668981 152162.78 2700 0 -76499.774 0 -76499.774 0.41463557 152162.77 2800 0 -76499.774 0 -76499.774 -1.5165302 152162.88 2900 0 -76499.774 0 -76499.774 0.66558105 152162.86 3000 0 -76499.774 0 -76499.774 -0.090939799 152162.86 3100 0 -76499.774 0 -76499.774 -0.37378202 152162.88 3200 0 -76499.774 0 -76499.774 0.20112721 152162.9 3300 0 -76499.774 0 -76499.774 2.5587918 152162.75 3400 0 -76499.774 0 -76499.774 -0.37942098 152162.94 3500 0 -76499.774 0 -76499.774 0.50354766 152162.92 3600 0 -76499.774 0 -76499.774 1.0602762 152162.94 3700 0 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0.0011289 Iterations, force evaluations = 30000 82137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.78 | 294.29 | 325.12 | 183.5 | 72.79 Neigh | 15.145 | 32.57 | 38.182 | 142.0 | 8.06 Comm | 23.673 | 56.35 | 127.46 | 480.8 | 13.94 Output | 0.030024 | 0.030495 | 0.032967 | 0.3 | 0.01 Modify | 0.10732 | 0.17638 | 0.28738 | 11.7 | 0.04 Other | | 20.89 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 17830 Dangerous builds = 12194 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32057 0 -76499.774 0 -76499.774 0.018322055 152163.23 32100 0 -76499.774 0 -76499.774 -0.0049873733 152163.23 32200 0 -76499.774 0 -76499.774 0.0011333718 152163.23 32300 0 -76499.774 0 -76499.774 0.0035036495 152163.23 32400 0 -76499.774 0 -76499.774 -0.0020030418 152163.23 32500 0 -76499.774 0 -76499.774 0.0020474409 152163.23 32600 0 -76499.774 0 -76499.774 0.075513361 152163.22 32700 0 -76499.774 0 -76499.774 -0.019658146 152163.23 32800 0 -76499.774 0 -76499.774 -0.042152993 152163.23 32900 0 -76499.774 0 -76499.774 -0.011231937 152163.23 33000 0 -76499.774 0 -76499.774 0.0028962949 152163.23 33100 0 -76499.774 0 -76499.774 0.0064898142 152163.23 33200 0 -76499.774 0 -76499.774 -0.0035839823 152163.23 33300 0 -76499.774 0 -76499.774 -0.006585176 152163.23 33400 0 -76499.774 0 -76499.774 -0.059679118 152163.23 33500 0 -76499.774 0 -76499.774 0.075602161 152163.22 33600 0 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0 -76499.774 -0.056618059 152163.23 35500 0 -76499.774 0 -76499.774 0.016308558 152163.23 35600 0 -76499.774 0 -76499.774 0.0080070168 152163.23 35700 0 -76499.774 0 -76499.774 0.0038571764 152163.23 35800 0 -76499.774 0 -76499.774 -0.04066387 152163.23 35900 0 -76499.774 0 -76499.774 0.0071822341 152163.23 36000 0 -76499.774 0 -76499.774 0.0053216136 152163.23 36100 0 -76499.774 0 -76499.774 -0.00074136497 152163.23 36200 0 -76499.774 0 -76499.774 -0.031120674 152163.23 36300 0 -76499.774 0 -76499.774 -0.0035122048 152163.23 36400 0 -76499.774 0 -76499.774 -0.00024561887 152163.23 36500 0 -76499.774 0 -76499.774 -0.010642466 152163.23 36600 0 -76499.774 0 -76499.774 0.0076453852 152163.23 36700 0 -76499.774 0 -76499.774 -0.015465597 152163.23 36800 0 -76499.774 0 -76499.774 -0.0030628509 152163.23 36900 0 -76499.774 0 -76499.774 -0.0013201342 152163.23 37000 0 -76499.774 0 -76499.774 -0.12083109 152163.23 37100 0 -76499.774 0 -76499.774 -0.060225423 152163.23 37200 0 -76499.774 0 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-0.0013023955 152163.23 39100 0 -76499.774 0 -76499.774 -0.079804591 152163.23 39200 0 -76499.774 0 -76499.774 0.0029529201 152163.23 39300 0 -76499.774 0 -76499.774 0.066367417 152163.22 39400 0 -76499.774 0 -76499.774 0.039927533 152163.23 39500 0 -76499.774 0 -76499.774 0.07907266 152163.22 39600 0 -76499.774 0 -76499.774 0.035868534 152163.23 39700 0 -76499.774 0 -76499.774 0.00072376326 152163.23 39800 0 -76499.774 0 -76499.774 0.0056483569 152163.23 39900 0 -76499.774 0 -76499.774 0.21799395 152163.22 40000 0 -76499.774 0 -76499.774 0.011348908 152163.23 40100 0 -76499.774 0 -76499.774 0.023065685 152163.23 40200 0 -76499.774 0 -76499.774 0.021919914 152163.23 40300 0 -76499.774 0 -76499.774 0.00030189612 152163.23 40400 0 -76499.774 0 -76499.774 -0.0022892324 152163.23 40500 0 -76499.774 0 -76499.774 -0.010361636 152163.23 40600 0 -76499.774 0 -76499.774 -0.0017057348 152163.23 40700 0 -76499.774 0 -76499.774 -0.00061517848 152163.23 40800 0 -76499.774 0 -76499.774 -0.00058645216 152163.23 40900 0 -76499.774 0 -76499.774 0.0007523689 152163.23 41000 0 -76499.774 0 -76499.774 -0.0094502181 152163.23 41100 0 -76499.774 0 -76499.774 -0.0007685862 152163.23 41200 0 -76499.774 0 -76499.774 0.091398446 152163.22 41300 0 -76499.774 0 -76499.774 0.023658827 152163.23 41400 0 -76499.774 0 -76499.774 0.091512633 152163.22 41500 0 -76499.774 0 -76499.774 0.0044217174 152163.23 41600 0 -76499.774 0 -76499.774 -0.0601686 152163.23 41700 0 -76499.774 0 -76499.774 0.0005780504 152163.23 41800 0 -76499.774 0 -76499.774 -0.0033473328 152163.23 41900 0 -76499.774 0 -76499.774 0.0010209781 152163.23 42000 0 -76499.774 0 -76499.774 -0.016162289 152163.23 42100 0 -76499.774 0 -76499.774 0.0087129612 152163.23 42200 0 -76499.774 0 -76499.774 0.025145799 152163.23 42300 0 -76499.774 0 -76499.774 0.00033506785 152163.23 42400 0 -76499.774 0 -76499.774 -0.17812321 152163.24 42500 0 -76499.774 0 -76499.774 0.0058465807 152163.23 42581 0 -76499.774 0 -76499.774 0.00030983582 152163.23 Loop time of 126.181 on 32 procs for 10524 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7740068 -76499.7740078 -76499.7740078 Force two-norm initial, final = 0.00415622 9.29924e-05 Force max component initial, final = 0.00185192 4.61654e-05 Final line search alpha, max atom move = 1 4.61654e-05 Iterations, force evaluations = 10524 25986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.702 | 92.827 | 102.75 | 106.7 | 73.57 Neigh | 4.117 | 8.8604 | 10.385 | 74.1 | 7.02 Comm | 7.4293 | 17.727 | 40.077 | 269.3 | 14.05 Output | 0.010569 | 0.010735 | 0.01165 | 0.2 | 0.01 Modify | 0.034607 | 0.053157 | 0.073509 | 4.2 | 0.04 Other | | 6.702 | | | 5.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17958 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 4848 Dangerous builds = 3121 print "GAMMA: $a $b ${ener}" GAMMA: 0 26 -76499.7740077765 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 27*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-27y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76142.522 0 -76142.522 4051.9244 100 0 -76487.226 0 -76487.226 -3558.3174 200 0 -76496.437 0 -76496.437 -4159.972 300 0 -76497.298 0 -76497.298 -3673.2513 400 0 -76498.881 0 -76498.881 -1971.2811 500 0 -76499.309 0 -76499.309 -828.46346 600 0 -76499.393 0 -76499.393 -374.63025 700 0 -76499.406 0 -76499.406 -280.30965 800 0 -76499.451 0 -76499.451 266.58578 900 0 -76499.456 0 -76499.456 343.37814 1000 0 -76499.457 0 -76499.457 369.56953 1100 0 -76499.464 0 -76499.464 802.16533 1200 0 -76499.464 0 -76499.464 798.33973 1300 0 -76499.464 0 -76499.464 774.38827 1400 0 -76499.464 0 -76499.464 775.76292 1500 0 -76499.464 0 -76499.464 774.13856 1600 0 -76499.464 0 -76499.464 773.49578 1700 0 -76499.464 0 -76499.464 773.13453 1800 0 -76499.464 0 -76499.464 772.7836 1900 0 -76499.464 0 -76499.464 772.03766 2000 0 -76499.464 0 -76499.464 771.37653 2100 0 -76499.464 0 -76499.464 771.10504 2200 0 -76499.464 0 -76499.464 770.83725 2300 0 -76499.464 0 -76499.464 770.68455 2400 0 -76499.464 0 -76499.464 770.17195 2500 0 -76499.464 0 -76499.464 770.00527 2600 0 -76499.464 0 -76499.464 769.97634 2700 0 -76499.464 0 -76499.464 770.00927 2784 0 -76499.464 0 -76499.464 770.02083 Loop time of 45.6229 on 32 procs for 2784 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76142.5217705 -76499.4639456 -76499.4639456 Force two-norm initial, final = 200.381 9.17637e-05 Force max component initial, final = 22.5784 1.12307e-05 Final line search alpha, max atom move = 1 1.12307e-05 Iterations, force evaluations = 2784 10540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.742 | 37.197 | 41.791 | 84.0 | 81.53 Neigh | 0.0016561 | 0.0037099 | 0.0044942 | 1.6 | 0.01 Comm | 2.6756 | 6.7807 | 15.403 | 171.4 | 14.86 Output | 0.0026 | 0.0026618 | 0.0028381 | 0.1 | 0.01 Modify | 0.015082 | 0.019576 | 0.025331 | 2.1 | 0.04 Other | | 1.619 | | | 3.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34060.6 ave 39717 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089940 Ave neighs/atom = 126.15 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2784 0 -76499.464 0 -76499.464 770.02083 2785 0 -76499.464 0 -76499.464 770.01777 Loop time of 0.0256467 on 32 procs for 1 steps with 8640 atoms 59.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4639456 -76499.4639456 -76499.4639456 Force two-norm initial, final = 9.17637e-05 9.2133e-05 Force max component initial, final = 1.12307e-05 1.29627e-05 Final line search alpha, max atom move = 1 1.29627e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079961 | 0.011246 | 0.012604 | 1.5 | 43.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073218 | 0.0020488 | 0.0050621 | 3.3 | 7.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.6459e-06 | 1.3351e-05 | 0.1 | 0.03 Other | | 0.01235 | | | 48.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39745 max 18144 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2785 0 -76499.464 0 -76499.464 770.01777 152119.73 2800 0 -76499.659 0 -76499.659 -59.31595 152166.61 2900 0 -76499.661 0 -76499.661 -0.25353785 152163.09 3000 0 -76499.661 0 -76499.661 -0.010902295 152162.73 3100 0 -76499.661 0 -76499.661 -1.3089588 152162.94 3200 0 -76499.661 0 -76499.661 -6.1423674 152163.13 3300 0 -76499.661 0 -76499.661 -9.8175724 152163.46 3400 0 -76499.661 0 -76499.661 0.026116495 152162.91 3500 0 -76499.661 0 -76499.661 0.75722088 152162.88 3600 0 -76499.661 0 -76499.661 -0.0084382763 152162.95 3700 0 -76499.661 0 -76499.661 1.8979422 152162.87 3800 0 -76499.661 0 -76499.661 -0.69269636 152163.05 3900 0 -76499.661 0 -76499.661 0.29820503 152162.99 4000 0 -76499.661 0 -76499.661 -0.3331369 152163.16 4100 0 -76499.661 0 -76499.661 -0.4545374 152163.18 4200 0 -76499.661 0 -76499.661 0.116743 152163.15 4300 0 -76499.662 0 -76499.662 -0.65021462 152163.29 4400 0 -76499.662 0 -76499.662 0.36733822 152163.24 4500 0 -76499.662 0 -76499.662 -0.04319198 152163.28 4600 0 -76499.662 0 -76499.662 0.94478409 152163.22 4700 0 -76499.662 0 -76499.662 0.0080911904 152163.28 4800 0 -76499.662 0 -76499.662 -1.4733613 152163.38 4900 0 -76499.662 0 -76499.662 -0.33651811 152163.33 5000 0 -76499.662 0 -76499.662 0.11825452 152163.31 5100 0 -76499.662 0 -76499.662 0.14425085 152163.31 5200 0 -76499.662 0 -76499.662 0.18873868 152163.31 5300 0 -76499.662 0 -76499.662 1.1910601 152163.26 5400 0 -76499.662 0 -76499.662 0.81330638 152163.3 5500 0 -76499.662 0 -76499.662 0.34753187 152163.33 5600 0 -76499.662 0 -76499.662 0.18028793 152163.34 5700 0 -76499.662 0 -76499.662 0.74656231 152163.31 5800 0 -76499.662 0 -76499.662 1.37136 152163.29 5900 0 -76499.662 0 -76499.662 0.088178795 152163.37 6000 0 -76499.662 0 -76499.662 0.11453254 152163.37 6100 0 -76499.662 0 -76499.662 0.12922299 152163.37 6200 0 -76499.662 0 -76499.662 0.10728267 152163.37 6300 0 -76499.662 0 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0 -76499.662 0 -76499.662 0.0044092278 152163.45 17600 0 -76499.662 0 -76499.662 -0.013654617 152163.45 17700 0 -76499.662 0 -76499.662 0.089712417 152163.44 17800 0 -76499.662 0 -76499.662 -0.0089819558 152163.45 17900 0 -76499.662 0 -76499.662 -0.007095636 152163.45 18000 0 -76499.662 0 -76499.662 -0.086540603 152163.45 18100 0 -76499.662 0 -76499.662 -1.5768139 152163.53 18200 0 -76499.662 0 -76499.662 0.073654742 152163.44 18300 0 -76499.662 0 -76499.662 -0.0023479805 152163.45 18400 0 -76499.662 0 -76499.662 0.039627766 152163.45 18500 0 -76499.662 0 -76499.662 -0.10096439 152163.46 18600 0 -76499.662 0 -76499.662 -0.10830902 152163.45 18700 0 -76499.662 0 -76499.662 0.087211772 152163.44 18800 0 -76499.662 0 -76499.662 0.0064100844 152163.45 18900 0 -76499.662 0 -76499.662 0.22302372 152163.44 19000 0 -76499.662 0 -76499.662 -0.061881635 152163.45 19100 0 -76499.662 0 -76499.662 -0.0036088562 152163.45 19200 0 -76499.662 0 -76499.662 -0.043350206 152163.45 19300 0 -76499.662 0 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152163.45 23000 0 -76499.662 0 -76499.662 0.0043020933 152163.45 23100 0 -76499.662 0 -76499.662 -0.061690313 152163.45 23200 0 -76499.662 0 -76499.662 -0.021287627 152163.45 23300 0 -76499.662 0 -76499.662 -0.019003381 152163.46 23400 0 -76499.662 0 -76499.662 0.069152813 152163.45 23500 0 -76499.662 0 -76499.662 -0.04511899 152163.46 23600 0 -76499.662 0 -76499.662 0.0019440114 152163.45 23700 0 -76499.662 0 -76499.662 -0.07925494 152163.46 23800 0 -76499.662 0 -76499.662 -0.0058810486 152163.45 23900 0 -76499.662 0 -76499.662 -0.029359453 152163.46 24000 0 -76499.662 0 -76499.662 -0.0025701035 152163.45 24100 0 -76499.662 0 -76499.662 -0.00054619578 152163.45 24200 0 -76499.662 0 -76499.662 0.017128022 152163.45 24300 0 -76499.662 0 -76499.662 0.0012987898 152163.45 24400 0 -76499.662 0 -76499.662 -0.0155635 152163.45 24500 0 -76499.662 0 -76499.662 -0.0022586299 152163.45 24600 0 -76499.662 0 -76499.662 -0.025391614 152163.46 24700 0 -76499.662 0 -76499.662 0.013263902 152163.45 24800 0 -76499.662 0 -76499.662 -0.0043435263 152163.45 24900 0 -76499.662 0 -76499.662 0.012531748 152163.45 25000 0 -76499.662 0 -76499.662 -0.013672401 152163.45 25100 0 -76499.662 0 -76499.662 0.0073717184 152163.45 25200 0 -76499.662 0 -76499.662 -0.0015595056 152163.45 25300 0 -76499.662 0 -76499.662 0.030122048 152163.45 25400 0 -76499.662 0 -76499.662 -0.25134939 152163.47 25500 0 -76499.662 0 -76499.662 0.059176452 152163.45 25600 0 -76499.662 0 -76499.662 -0.0019841016 152163.45 25700 0 -76499.662 0 -76499.662 -0.0037893442 152163.45 25800 0 -76499.662 0 -76499.662 -0.024812139 152163.45 25900 0 -76499.662 0 -76499.662 -0.0046871391 152163.45 25936 0 -76499.662 0 -76499.662 -0.00013961022 152163.45 Loop time of 316.242 on 32 procs for 23151 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4639456 -76499.6617885 -76499.6617885 Force two-norm initial, final = 342.033 7.31056e-05 Force max component initial, final = 325.226 2.13439e-05 Final line search alpha, max atom move = 1 2.13439e-05 Iterations, force evaluations = 23151 59703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.4 | 216.94 | 236.17 | 126.7 | 68.60 Neigh | 18.649 | 41.079 | 48.207 | 160.0 | 12.99 Comm | 19.312 | 42.505 | 93.969 | 405.8 | 13.44 Output | 0.022718 | 0.023291 | 0.025125 | 0.3 | 0.01 Modify | 0.07865 | 0.11522 | 0.15293 | 5.1 | 0.04 Other | | 15.58 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39746 max 18144 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 22500 Dangerous builds = 19350 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25936 0 -76499.662 0 -76499.662 -0.00013961022 152163.45 26000 0 -76499.662 0 -76499.662 -0.0011026241 152163.45 26100 0 -76499.662 0 -76499.662 0.1381456 152163.45 26133 0 -76499.662 0 -76499.662 0.00015823915 152163.45 Loop time of 2.4 on 32 procs for 197 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6617885 -76499.6617885 -76499.6617885 Force two-norm initial, final = 7.31114e-05 9.57374e-05 Force max component initial, final = 2.13658e-05 5.04796e-05 Final line search alpha, max atom move = 1 5.04796e-05 Iterations, force evaluations = 197 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.7204 | 1.8984 | 14.2 | 71.69 Neigh | 0.082982 | 0.18269 | 0.21428 | 10.7 | 7.61 Comm | 0.13768 | 0.32481 | 0.73736 | 37.3 | 13.53 Output | 0.00018311 | 0.00019441 | 0.00021315 | 0.0 | 0.01 Modify | 0.00063443 | 0.00091565 | 0.0011928 | 0.4 | 0.04 Other | | 0.1709 | | | 7.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39746 max 18144 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 100 Dangerous builds = 66 print "GAMMA: $a $b ${ener}" GAMMA: 0 27 -76499.661788476 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 28*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-28y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76161.948 0 -76161.948 3734.0778 100 0 -76486.556 0 -76486.556 -3471.969 200 0 -76496.405 0 -76496.405 -4025.191 300 0 -76497.126 0 -76497.126 -3540.752 400 0 -76497.849 0 -76497.849 -2833.9922 500 0 -76499.07 0 -76499.07 -1004.0094 600 0 -76499.245 0 -76499.245 -243.69427 700 0 -76499.277 0 -76499.277 18.456191 800 0 -76499.284 0 -76499.284 58.676246 900 0 -76499.308 0 -76499.308 458.6428 1000 0 -76499.311 0 -76499.311 581.43063 1100 0 -76499.312 0 -76499.312 647.33719 1200 0 -76499.312 0 -76499.312 662.85142 1300 0 -76499.313 0 -76499.313 697.18806 1400 0 -76499.313 0 -76499.313 711.91415 1500 0 -76499.313 0 -76499.313 717.95688 1600 0 -76499.313 0 -76499.313 721.80482 1700 0 -76499.313 0 -76499.313 738.42265 1800 0 -76499.313 0 -76499.313 740.69153 1900 0 -76499.313 0 -76499.313 780.76009 2000 0 -76499.313 0 -76499.313 780.01276 2100 0 -76499.313 0 -76499.313 778.71134 2200 0 -76499.313 0 -76499.313 778.43848 2300 0 -76499.313 0 -76499.313 777.73743 2400 0 -76499.313 0 -76499.313 776.65158 2500 0 -76499.313 0 -76499.313 775.73617 2600 0 -76499.313 0 -76499.313 775.5212 2700 0 -76499.313 0 -76499.313 775.20272 2800 0 -76499.313 0 -76499.313 774.24079 2900 0 -76499.313 0 -76499.313 773.91124 3000 0 -76499.313 0 -76499.313 773.68733 3100 0 -76499.313 0 -76499.313 773.61189 3200 0 -76499.313 0 -76499.313 773.55227 3300 0 -76499.313 0 -76499.313 773.52321 3400 0 -76499.313 0 -76499.313 773.52059 3474 0 -76499.313 0 -76499.313 773.52491 Loop time of 63.6938 on 32 procs for 3474 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76161.9483929 -76499.3128474 -76499.3128474 Force two-norm initial, final = 185.951 9.9328e-05 Force max component initial, final = 20.2881 1.70529e-05 Final line search alpha, max atom move = 1 1.70529e-05 Iterations, force evaluations = 3474 14688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.225 | 51.81 | 58.41 | 99.0 | 81.34 Neigh | 0.0016592 | 0.0037053 | 0.0044973 | 1.5 | 0.01 Comm | 3.7599 | 9.5798 | 21.534 | 199.6 | 15.04 Output | 0.0093775 | 0.0096926 | 0.010664 | 0.3 | 0.02 Modify | 0.019643 | 0.028652 | 0.041591 | 3.2 | 0.04 Other | | 2.262 | | | 3.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.3 ave 39718 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089770 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3474 0 -76499.313 0 -76499.313 773.52491 3476 0 -76499.313 0 -76499.313 773.52436 Loop time of 0.0361767 on 32 procs for 2 steps with 8640 atoms 57.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3128474 -76499.3128474 -76499.3128474 Force two-norm initial, final = 9.9328e-05 5.53976e-05 Force max component initial, final = 1.70529e-05 1.19419e-05 Final line search alpha, max atom move = 1 1.19419e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013042 | 0.018212 | 0.020437 | 1.9 | 50.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012228 | 0.0033305 | 0.0079012 | 4.0 | 9.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.0103e-05 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01462 | | | 40.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39745 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3476 0 -76499.313 0 -76499.313 773.52436 152119.73 3500 0 -76499.511 0 -76499.511 20.17051 152161.43 3600 0 -76499.511 0 -76499.511 -2.0688437 152162.93 3700 0 -76499.511 0 -76499.511 0.56157819 152162.98 3800 0 -76499.512 0 -76499.512 6.4080352 152162.62 3900 0 -76499.512 0 -76499.512 0.066838579 152162.98 4000 0 -76499.512 0 -76499.512 -0.17120147 152163.08 4100 0 -76499.512 0 -76499.512 1.5648533 152163.03 4200 0 -76499.512 0 -76499.512 -0.15708834 152163.14 4300 0 -76499.512 0 -76499.512 0.25265779 152163.15 4400 0 -76499.512 0 -76499.512 0.35603909 152163.19 4500 0 -76499.512 0 -76499.512 -0.2189216 152163.43 4600 0 -76499.512 0 -76499.512 -0.38087772 152163.42 4700 0 -76499.512 0 -76499.512 -0.77662408 152163.46 4800 0 -76499.512 0 -76499.512 -0.0039581901 152163.47 4900 0 -76499.512 0 -76499.512 -0.009238097 152163.48 5000 0 -76499.512 0 -76499.512 -0.015573032 152163.48 5100 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-0.049554018 152163.65 21800 0 -76499.513 0 -76499.513 -0.056840347 152163.65 21900 0 -76499.513 0 -76499.513 -0.067599987 152163.65 22000 0 -76499.513 0 -76499.513 -0.10008242 152163.65 22100 0 -76499.513 0 -76499.513 -0.22803129 152163.66 22200 0 -76499.513 0 -76499.513 -0.014911297 152163.65 22300 0 -76499.513 0 -76499.513 -0.03994246 152163.65 22400 0 -76499.513 0 -76499.513 -0.11410985 152163.66 22500 0 -76499.513 0 -76499.513 -0.092965609 152163.65 22600 0 -76499.513 0 -76499.513 -0.11077241 152163.66 22700 0 -76499.513 0 -76499.513 -0.1444038 152163.66 22800 0 -76499.513 0 -76499.513 -0.038841995 152163.65 22900 0 -76499.513 0 -76499.513 -0.076062204 152163.65 23000 0 -76499.513 0 -76499.513 -0.095427859 152163.66 23100 0 -76499.513 0 -76499.513 -0.070593356 152163.65 23200 0 -76499.513 0 -76499.513 -0.069666286 152163.65 23300 0 -76499.513 0 -76499.513 -0.059458665 152163.65 23400 0 -76499.513 0 -76499.513 -0.080509535 152163.65 23500 0 -76499.513 0 -76499.513 0.11110804 152163.64 23600 0 -76499.513 0 -76499.513 -0.045589935 152163.65 23700 0 -76499.513 0 -76499.513 -0.4109186 152163.67 23800 0 -76499.513 0 -76499.513 0.15130578 152163.65 23900 0 -76499.513 0 -76499.513 -0.018099219 152163.66 24000 0 -76499.513 0 -76499.513 -0.085592014 152163.66 24100 0 -76499.513 0 -76499.513 0.066507655 152163.65 24200 0 -76499.513 0 -76499.513 -0.0031678749 152163.65 24300 0 -76499.513 0 -76499.513 -0.0065801862 152163.65 24400 0 -76499.513 0 -76499.513 -0.022066033 152163.66 24500 0 -76499.513 0 -76499.513 -0.016823368 152163.66 24600 0 -76499.513 0 -76499.513 -0.022827011 152163.66 24700 0 -76499.513 0 -76499.513 0.25435919 152163.64 24800 0 -76499.513 0 -76499.513 -0.0039276686 152163.66 24900 0 -76499.513 0 -76499.513 0.4346497 152163.63 25000 0 -76499.513 0 -76499.513 -0.0050413544 152163.66 25100 0 -76499.513 0 -76499.513 -0.39029422 152163.68 25200 0 -76499.513 0 -76499.513 0.081117609 152163.66 25300 0 -76499.513 0 -76499.513 0.012518335 152163.66 25400 0 -76499.513 0 -76499.513 0.010516757 152163.66 25500 0 -76499.513 0 -76499.513 -0.00057811401 152163.66 25600 0 -76499.513 0 -76499.513 -0.0078559959 152163.67 25700 0 -76499.513 0 -76499.513 0.12159349 152163.66 25800 0 -76499.513 0 -76499.513 -0.0866224 152163.67 25889 0 -76499.513 0 -76499.513 -0.094561699 152163.67 Loop time of 318.965 on 32 procs for 22413 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3128474 -76499.5125667 -76499.5125667 Force two-norm initial, final = 343.573 0.0412194 Force max component initial, final = 326.694 0.0332683 Final line search alpha, max atom move = 2.712e-05 9.02237e-07 Iterations, force evaluations = 22413 53225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.86 | 198.81 | 212.74 | 69.7 | 62.33 Neigh | 29.513 | 64.894 | 76.281 | 200.7 | 20.35 Comm | 20.053 | 40.719 | 85.309 | 361.6 | 12.77 Output | 0.022245 | 0.022601 | 0.024286 | 0.3 | 0.01 Modify | 0.068601 | 0.1113 | 0.15539 | 6.9 | 0.03 Other | | 14.41 | | | 4.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 35598 Dangerous builds = 33715 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25889 0 -76499.513 0 -76499.513 -0.094561699 152163.67 25900 0 -76499.513 0 -76499.513 -0.049005866 152163.67 26000 0 -76499.513 0 -76499.513 0.28906646 152163.65 26100 0 -76499.513 0 -76499.513 0.06970233 152163.66 26200 0 -76499.513 0 -76499.513 -0.046895348 152163.67 26300 0 -76499.513 0 -76499.513 -0.15144002 152163.67 26400 0 -76499.513 0 -76499.513 0.097446477 152163.66 26500 0 -76499.513 0 -76499.513 -0.0017156142 152163.67 26600 0 -76499.513 0 -76499.513 -0.0043716502 152163.67 26700 0 -76499.513 0 -76499.513 0.26572734 152163.65 26800 0 -76499.513 0 -76499.513 -0.023826913 152163.67 26900 0 -76499.513 0 -76499.513 -0.14798305 152163.67 27000 0 -76499.513 0 -76499.513 0.0040160203 152163.66 27093 0 -76499.513 0 -76499.513 -0.010971819 152163.67 Loop time of 16.0297 on 32 procs for 1204 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.5125667 -76499.5125668 -76499.5125668 Force two-norm initial, final = 0.0412225 0.0065714 Force max component initial, final = 0.033263 0.00613834 Final line search alpha, max atom move = 0.000328516 2.01654e-06 Iterations, force evaluations = 1204 3287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1341 | 11.754 | 12.996 | 38.1 | 73.32 Neigh | 0.49396 | 1.0861 | 1.2755 | 26.0 | 6.78 Comm | 0.93911 | 2.2169 | 4.9373 | 95.7 | 13.83 Output | 0.0011456 | 0.001186 | 0.001292 | 0.1 | 0.01 Modify | 0.0043473 | 0.0069419 | 0.010154 | 1.8 | 0.04 Other | | 0.9648 | | | 6.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 596 Dangerous builds = 384 print "GAMMA: $a $b ${ener}" GAMMA: 0 28 -76499.512566768 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 29*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 2.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-29y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76183.082 0 -76183.082 3381.3702 100 0 -76485.426 0 -76485.426 -3414.2802 200 0 -76495.544 0 -76495.544 -4109.9722 300 0 -76497.284 0 -76497.284 -3095.977 400 0 -76497.746 0 -76497.746 -2569.8725 500 0 -76498.246 0 -76498.246 -1900.3997 600 0 -76498.985 0 -76498.985 -472.95653 700 0 -76499.089 0 -76499.089 68.921405 800 0 -76499.095 0 -76499.095 118.73571 900 0 -76499.116 0 -76499.116 405.96124 1000 0 -76499.121 0 -76499.121 523.04889 1100 0 -76499.122 0 -76499.122 562.19307 1200 0 -76499.125 0 -76499.125 741.70659 1300 0 -76499.125 0 -76499.125 750.89871 1400 0 -76499.125 0 -76499.125 752.7956 1500 0 -76499.125 0 -76499.125 758.30968 1600 0 -76499.125 0 -76499.125 784.8649 1700 0 -76499.125 0 -76499.125 784.12985 1800 0 -76499.125 0 -76499.125 782.98617 1900 0 -76499.125 0 -76499.125 781.84006 2000 0 -76499.125 0 -76499.125 779.7346 2100 0 -76499.125 0 -76499.125 778.41381 2200 0 -76499.125 0 -76499.125 777.97749 2300 0 -76499.125 0 -76499.125 777.47719 2400 0 -76499.125 0 -76499.125 777.17071 2500 0 -76499.125 0 -76499.125 777.0777 2600 0 -76499.125 0 -76499.125 777.0321 2700 0 -76499.125 0 -76499.125 777.01153 2800 0 -76499.125 0 -76499.125 777.01267 2822 0 -76499.125 0 -76499.125 777.0163 Loop time of 42.6258 on 32 procs for 2822 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76183.082321 -76499.1250638 -76499.1250638 Force two-norm initial, final = 171.91 9.61687e-05 Force max component initial, final = 17.984 2.57178e-05 Final line search alpha, max atom move = 1 2.57178e-05 Iterations, force evaluations = 2822 9808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.888 | 34.662 | 39.025 | 80.9 | 81.32 Neigh | 0.0016601 | 0.0037065 | 0.0044892 | 1.5 | 0.01 Comm | 2.4596 | 6.3539 | 14.401 | 164.5 | 14.91 Output | 0.002723 | 0.0027861 | 0.0029948 | 0.1 | 0.01 Modify | 0.013103 | 0.018775 | 0.024566 | 2.3 | 0.04 Other | | 1.585 | | | 3.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.12 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34051.5 ave 39724 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089648 Ave neighs/atom = 126.117 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2822 0 -76499.125 0 -76499.125 777.0163 2823 0 -76499.125 0 -76499.125 777.01889 Loop time of 0.0261682 on 32 procs for 1 steps with 8640 atoms 49.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1250638 -76499.1250638 -76499.1250638 Force two-norm initial, final = 9.61687e-05 8.59317e-05 Force max component initial, final = 2.57178e-05 2.4128e-05 Final line search alpha, max atom move = 1 2.4128e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079629 | 0.011246 | 0.012592 | 1.5 | 42.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075269 | 0.0020533 | 0.0050631 | 3.3 | 7.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 5.9754e-06 | 1.5259e-05 | 0.1 | 0.02 Other | | 0.01286 | | | 49.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2823 0 -76499.125 0 -76499.125 777.01889 152119.73 2900 0 -76499.325 0 -76499.325 6.7753498 152162.74 3000 0 -76499.325 0 -76499.325 0.41583353 152163.07 3100 0 -76499.325 0 -76499.325 4.763696 152162.99 3200 0 -76499.326 0 -76499.326 -3.8229672 152163.43 3300 0 -76499.326 0 -76499.326 0.27932323 152163.26 3400 0 -76499.326 0 -76499.326 -0.38413795 152163.3 3500 0 -76499.326 0 -76499.326 -0.064931619 152163.29 3600 0 -76499.326 0 -76499.326 0.23685647 152163.28 3700 0 -76499.326 0 -76499.326 -0.084749987 152163.38 3800 0 -76499.326 0 -76499.326 0.28604977 152163.37 3900 0 -76499.326 0 -76499.326 -0.055898696 152163.73 4000 0 -76499.326 0 -76499.326 -0.056782891 152163.72 4100 0 -76499.326 0 -76499.326 0.012012142 152163.72 4200 0 -76499.326 0 -76499.326 -0.63791306 152163.77 4300 0 -76499.326 0 -76499.326 -0.35008879 152163.75 4400 0 -76499.326 0 -76499.326 -4.8423192 152164.07 4500 0 -76499.326 0 -76499.326 -0.21002423 152163.84 4600 0 -76499.326 0 -76499.326 0.0098173495 152163.82 4700 0 -76499.326 0 -76499.326 0.0045638656 152163.79 4800 0 -76499.326 0 -76499.326 0.77333396 152163.75 4900 0 -76499.326 0 -76499.326 0.011895397 152163.8 4969 0 -76499.326 0 -76499.326 0.84532942 152163.77 Loop time of 36.0382 on 32 procs for 2146 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1250638 -76499.3263457 -76499.3263457 Force two-norm initial, final = 344.932 0.189757 Force max component initial, final = 328.017 0.149602 Final line search alpha, max atom move = 3.36439e-06 5.0332e-07 Iterations, force evaluations = 2146 7048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 25.473 | 27.873 | 48.5 | 70.68 Neigh | 1.7161 | 3.7567 | 4.4173 | 48.3 | 10.42 Comm | 2.2442 | 4.9142 | 10.778 | 139.0 | 13.64 Output | 0.0020635 | 0.0021128 | 0.002286 | 0.1 | 0.01 Modify | 0.0094635 | 0.013955 | 0.016841 | 1.6 | 0.04 Other | | 1.878 | | | 5.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 2062 Dangerous builds = 1608 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4969 0 -76499.326 0 -76499.326 0.84532942 152163.77 5000 0 -76499.326 0 -76499.326 -0.093533182 152163.82 5100 0 -76499.326 0 -76499.326 -0.75758056 152163.86 5200 0 -76499.326 0 -76499.326 -0.20384509 152163.83 5300 0 -76499.326 0 -76499.326 0.021048643 152163.82 5400 0 -76499.326 0 -76499.326 -0.0058448251 152163.82 5500 0 -76499.326 0 -76499.326 -0.63417846 152163.86 5600 0 -76499.326 0 -76499.326 -0.26879823 152163.84 5700 0 -76499.326 0 -76499.326 -0.12917828 152163.84 5800 0 -76499.326 0 -76499.326 0.093893375 152163.83 5900 0 -76499.326 0 -76499.326 0.048668794 152163.83 6000 0 -76499.326 0 -76499.326 0.31319072 152163.82 6100 0 -76499.326 0 -76499.326 0.0038933167 152163.84 6200 0 -76499.326 0 -76499.326 -0.12154716 152163.91 6300 0 -76499.326 0 -76499.326 0.430222 152163.88 6400 0 -76499.326 0 -76499.326 -0.04517639 152163.89 6500 0 -76499.326 0 -76499.326 -0.0058501619 152163.89 6600 0 -76499.326 0 -76499.326 0.0040655413 152163.88 6700 0 -76499.326 0 -76499.326 0.011894548 152163.88 6800 0 -76499.326 0 -76499.326 -0.00357225 152163.86 6900 0 -76499.326 0 -76499.326 0.0094079238 152163.87 7000 0 -76499.326 0 -76499.326 0.0018344019 152163.86 7100 0 -76499.326 0 -76499.326 0.22131123 152163.85 7200 0 -76499.326 0 -76499.326 -2.4302362 152163.91 7300 0 -76499.326 0 -76499.326 0.01941058 152163.85 7400 0 -76499.326 0 -76499.326 -0.55051904 152163.89 7500 0 -76499.326 0 -76499.326 -0.016237991 152163.86 7600 0 -76499.326 0 -76499.326 -0.26566139 152163.87 7700 0 -76499.326 0 -76499.326 3.0963538 152163.81 7800 0 -76499.326 0 -76499.326 0.009597409 152163.86 7900 0 -76499.326 0 -76499.326 0.15949599 152163.87 8000 0 -76499.326 0 -76499.326 -0.0064971721 152163.87 8100 0 -76499.326 0 -76499.326 -0.28784169 152163.88 8200 0 -76499.326 0 -76499.326 0.0081213323 152163.87 8300 0 -76499.326 0 -76499.326 0.008830295 152163.87 8400 0 -76499.326 0 -76499.326 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28500 0 -76499.326 0 -76499.326 -0.0025208816 152163.88 28600 0 -76499.326 0 -76499.326 0.020589955 152163.88 28700 0 -76499.326 0 -76499.326 -0.23092408 152163.89 28800 0 -76499.326 0 -76499.326 0.021051533 152163.88 28900 0 -76499.326 0 -76499.326 0.050681022 152163.88 29000 0 -76499.326 0 -76499.326 0.016652625 152163.88 29100 0 -76499.326 0 -76499.326 0.0055939939 152163.88 29200 0 -76499.326 0 -76499.326 0.0041502533 152163.88 29300 0 -76499.326 0 -76499.326 0.01758104 152163.88 29400 0 -76499.326 0 -76499.326 0.067230957 152163.87 29500 0 -76499.326 0 -76499.326 0.00098589369 152163.88 29600 0 -76499.326 0 -76499.326 0.0096981366 152163.88 29700 0 -76499.326 0 -76499.326 0.0081383056 152163.88 29800 0 -76499.326 0 -76499.326 -0.0046618075 152163.88 29900 0 -76499.326 0 -76499.326 0.025679151 152163.88 29902 0 -76499.326 0 -76499.326 -0.011706813 152163.88 Loop time of 327.932 on 32 procs for 24933 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3263457 -76499.3264452 -76499.3264452 Force two-norm initial, final = 0.1897 0.0139738 Force max component initial, final = 0.149578 0.00995541 Final line search alpha, max atom move = 7.93487e-05 7.89949e-07 Iterations, force evaluations = 24933 66113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.96 | 237.47 | 261.09 | 160.6 | 72.42 Neigh | 12.643 | 27.75 | 32.635 | 131.2 | 8.46 Comm | 19.97 | 45.164 | 100.04 | 430.1 | 13.77 Output | 0.024274 | 0.02494 | 0.027271 | 0.4 | 0.01 Modify | 0.088611 | 0.12889 | 0.15386 | 4.9 | 0.04 Other | | 17.39 | | | 5.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 15234 Dangerous builds = 11100 print "GAMMA: $a $b ${ener}" GAMMA: 0 29 -76499.3264452297 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 30*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-30y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76205.379 0 -76205.379 3084.2033 100 0 -76483.723 0 -76483.723 -3367.0748 200 0 -76495.055 0 -76495.055 -4043.7995 300 0 -76497.566 0 -76497.566 -2409.511 400 0 -76498.25 0 -76498.25 -1342.3239 500 0 -76498.798 0 -76498.798 -225.65981 600 0 -76498.862 0 -76498.862 131.8569 700 0 -76498.867 0 -76498.867 161.50729 800 0 -76498.877 0 -76498.877 250.15104 900 0 -76498.885 0 -76498.885 356.04526 1000 0 -76498.889 0 -76498.889 391.61693 1100 0 -76498.893 0 -76498.893 454.23618 1200 0 -76498.9 0 -76498.9 725.67694 1300 0 -76498.9 0 -76498.9 728.98432 1400 0 -76498.901 0 -76498.901 749.07666 1500 0 -76498.901 0 -76498.901 765.94443 1600 0 -76498.901 0 -76498.901 768.87384 1700 0 -76498.901 0 -76498.901 769.59164 1800 0 -76498.901 0 -76498.901 771.71575 1900 0 -76498.901 0 -76498.901 772.37639 2000 0 -76498.901 0 -76498.901 775.89579 2100 0 -76498.901 0 -76498.901 776.76152 2200 0 -76498.901 0 -76498.901 777.92198 2300 0 -76498.901 0 -76498.901 779.13971 2400 0 -76498.901 0 -76498.901 779.5625 2500 0 -76498.901 0 -76498.901 779.90537 2600 0 -76498.901 0 -76498.901 780.02298 2700 0 -76498.901 0 -76498.901 780.29426 2800 0 -76498.901 0 -76498.901 780.33637 2900 0 -76498.901 0 -76498.901 780.56764 3000 0 -76498.901 0 -76498.901 780.46898 3100 0 -76498.901 0 -76498.901 780.47023 3200 0 -76498.901 0 -76498.901 780.48453 3300 0 -76498.901 0 -76498.901 780.48963 3348 0 -76498.901 0 -76498.901 780.48598 Loop time of 56.3883 on 32 procs for 3348 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76205.3794509 -76498.900689 -76498.900689 Force two-norm initial, final = 158.89 9.65906e-05 Force max component initial, final = 15.9108 1.1658e-05 Final line search alpha, max atom move = 1 1.1658e-05 Iterations, force evaluations = 3348 12903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.844 | 45.71 | 51.576 | 93.1 | 81.06 Neigh | 0.00249 | 0.0055482 | 0.0066941 | 1.9 | 0.01 Comm | 3.353 | 8.5411 | 18.998 | 186.5 | 15.15 Output | 0.0032625 | 0.0033413 | 0.0035946 | 0.1 | 0.01 Modify | 0.01736 | 0.025828 | 0.03819 | 3.3 | 0.05 Other | | 2.102 | | | 3.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2633.25 ave 2963 max 1657 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.6 ave 39715 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090034 Ave neighs/atom = 126.161 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3348 0 -76498.901 0 -76498.901 780.48598 3349 0 -76498.901 0 -76498.901 780.48245 Loop time of 0.0254378 on 32 procs for 1 steps with 8640 atoms 58.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.900689 -76498.900689 -76498.900689 Force two-norm initial, final = 9.65906e-05 9.47402e-05 Force max component initial, final = 1.1658e-05 1.53661e-05 Final line search alpha, max atom move = 1 1.53661e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007982 | 0.011244 | 0.012582 | 1.5 | 44.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075459 | 0.0020461 | 0.0050416 | 3.3 | 8.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-06 | 5.6997e-06 | 7.1526e-06 | 0.0 | 0.02 Other | | 0.01214 | | | 47.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3349 0 -76498.901 0 -76498.901 780.48245 152119.73 3400 0 -76499.102 0 -76499.102 0.042994131 152163.17 3500 0 -76499.102 0 -76499.102 -28.017025 152164.82 3600 0 -76499.102 0 -76499.102 -4.6663141 152163.59 3700 0 -76499.103 0 -76499.103 -0.19058071 152163.39 3800 0 -76499.103 0 -76499.103 -0.29576375 152163.45 3900 0 -76499.103 0 -76499.103 1.0263586 152163.6 4000 0 -76499.103 0 -76499.103 -6.9404354 152164.05 4100 0 -76499.103 0 -76499.103 0.68727599 152163.65 4200 0 -76499.103 0 -76499.103 0.61180735 152163.6 4300 0 -76499.103 0 -76499.103 -0.23625609 152163.74 4400 0 -76499.103 0 -76499.103 -0.28388731 152163.8 4500 0 -76499.103 0 -76499.103 -0.59252678 152163.81 4600 0 -76499.103 0 -76499.103 -0.029894701 152163.76 4700 0 -76499.103 0 -76499.103 -0.025023824 152163.82 4800 0 -76499.103 0 -76499.103 0.02394881 152163.81 4900 0 -76499.103 0 -76499.103 0.32117045 152163.81 5000 0 -76499.103 0 -76499.103 0.25015755 152164.15 5100 0 -76499.103 0 -76499.103 -0.26715656 152164.18 5200 0 -76499.103 0 -76499.103 -1.2819234 152164.22 5300 0 -76499.103 0 -76499.103 0.0033609079 152164.04 5400 0 -76499.103 0 -76499.103 -0.03095972 152164.03 5500 0 -76499.103 0 -76499.103 0.13286769 152164.03 5600 0 -76499.103 0 -76499.103 -0.80528871 152164.08 5700 0 -76499.103 0 -76499.103 -0.68899481 152164.08 5800 0 -76499.103 0 -76499.103 -0.0046890547 152164.05 5900 0 -76499.103 0 -76499.103 0.18511769 152164.04 6000 0 -76499.103 0 -76499.103 0.00065526714 152164.05 6100 0 -76499.103 0 -76499.103 -0.19723422 152164.07 6200 0 -76499.103 0 -76499.103 -0.20029374 152164.07 6300 0 -76499.103 0 -76499.103 1.8367089 152163.95 6400 0 -76499.103 0 -76499.103 -0.70261809 152164.1 6500 0 -76499.103 0 -76499.103 0.052399735 152164.05 6600 0 -76499.103 0 -76499.103 -0.60795622 152164.09 6700 0 -76499.103 0 -76499.103 -0.077208429 152164.06 6800 0 -76499.103 0 -76499.103 0.022197616 152164.07 6900 0 -76499.103 0 -76499.103 -0.013399167 152164.06 7000 0 -76499.103 0 -76499.103 -0.2129201 152164.08 7100 0 -76499.103 0 -76499.103 -0.069247257 152164.07 7200 0 -76499.103 0 -76499.103 -0.00067468457 152164.07 7300 0 -76499.103 0 -76499.103 -0.04613807 152164.07 7400 0 -76499.103 0 -76499.103 -0.1028106 152164.07 7500 0 -76499.103 0 -76499.103 0.00091462565 152164.07 7600 0 -76499.103 0 -76499.103 0.082203584 152164.06 7700 0 -76499.103 0 -76499.103 -0.14743538 152164.08 7800 0 -76499.103 0 -76499.103 0.058520381 152164.06 7900 0 -76499.103 0 -76499.103 -0.020400652 152164.07 8000 0 -76499.103 0 -76499.103 0.0030599973 152164.07 8100 0 -76499.103 0 -76499.103 -0.013711128 152164.07 8200 0 -76499.103 0 -76499.103 -0.040660272 152164.07 8300 0 -76499.103 0 -76499.103 0.036456931 152164.07 8400 0 -76499.103 0 -76499.103 -0.0023570541 152164.07 8500 0 -76499.103 0 -76499.103 0.37490237 152164.05 8600 0 -76499.103 0 -76499.103 -0.004381351 152164.07 8700 0 -76499.103 0 -76499.103 -0.027300982 152164.07 8800 0 -76499.104 0 -76499.104 -0.0054635477 152164.09 8900 0 -76499.104 0 -76499.104 -0.11792891 152164.1 8991 0 -76499.104 0 -76499.104 -0.044282355 152164.09 Loop time of 91.1156 on 32 procs for 5642 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.900689 -76499.1035091 -76499.1035091 Force two-norm initial, final = 346.111 0.0204814 Force max component initial, final = 329.194 0.0197441 Final line search alpha, max atom move = 4.44771e-05 8.7816e-07 Iterations, force evaluations = 5642 17977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.299 | 64.897 | 71.05 | 78.8 | 71.22 Neigh | 4.1921 | 9.2057 | 10.83 | 75.6 | 10.10 Comm | 5.5238 | 12.375 | 27.446 | 224.8 | 13.58 Output | 0.0055132 | 0.0056408 | 0.0060835 | 0.2 | 0.01 Modify | 0.024222 | 0.035246 | 0.043055 | 2.6 | 0.04 Other | | 4.598 | | | 5.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 5056 Dangerous builds = 3881 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8991 0 -76499.104 0 -76499.104 -0.044282355 152164.09 9000 0 -76499.104 0 -76499.104 0.0017543236 152164.09 9100 0 -76499.104 0 -76499.104 -0.0024776061 152164.09 9200 0 -76499.104 0 -76499.104 -0.01293402 152164.09 9300 0 -76499.104 0 -76499.104 0.015478697 152164.09 9400 0 -76499.104 0 -76499.104 -0.0010963652 152164.09 9500 0 -76499.104 0 -76499.104 -0.013250107 152164.09 9600 0 -76499.104 0 -76499.104 0.10285082 152164.08 9700 0 -76499.104 0 -76499.104 0.052547002 152164.09 9800 0 -76499.104 0 -76499.104 -0.0049725967 152164.09 9860 0 -76499.104 0 -76499.104 -0.021402259 152164.09 Loop time of 12.0222 on 32 procs for 869 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1035091 -76499.1035094 -76499.1035094 Force two-norm initial, final = 0.0205009 0.0108944 Force max component initial, final = 0.0197646 0.00642716 Final line search alpha, max atom move = 0.000120076 7.71746e-07 Iterations, force evaluations = 869 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8325 | 8.8031 | 9.703 | 33.0 | 73.22 Neigh | 0.37082 | 0.81613 | 0.95987 | 22.5 | 6.79 Comm | 0.75504 | 1.676 | 3.7203 | 83.5 | 13.94 Output | 0.0008409 | 0.00086684 | 0.00094008 | 0.1 | 0.01 Modify | 0.0032692 | 0.0048087 | 0.0058773 | 1.0 | 0.04 Other | | 0.7213 | | | 6.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.12 ave 2933 max 1619 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 448 Dangerous builds = 300 print "GAMMA: $a $b ${ener}" GAMMA: 0 30 -76499.1035094061 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 31*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-31y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76228.151 0 -76228.151 2883.6769 100 0 -76480.75 0 -76480.75 -3229.5494 200 0 -76494.839 0 -76494.839 -3886.0284 300 0 -76497.221 0 -76497.221 -2317.6957 400 0 -76497.691 0 -76497.691 -1677.2868 500 0 -76498.026 0 -76498.026 -1094.4466 600 0 -76498.183 0 -76498.183 -836.45858 700 0 -76498.591 0 -76498.591 141.0197 800 0 -76498.628 0 -76498.628 454.26303 900 0 -76498.63 0 -76498.63 467.64564 1000 0 -76498.634 0 -76498.634 544.59109 1100 0 -76498.64 0 -76498.64 759.19768 1200 0 -76498.64 0 -76498.64 760.81266 1300 0 -76498.64 0 -76498.64 766.39152 1400 0 -76498.64 0 -76498.64 768.0808 1500 0 -76498.64 0 -76498.64 795.96145 1600 0 -76498.64 0 -76498.64 793.92423 1700 0 -76498.64 0 -76498.64 790.29327 1800 0 -76498.64 0 -76498.64 789.32909 1900 0 -76498.64 0 -76498.64 787.9279 2000 0 -76498.64 0 -76498.64 787.61295 2100 0 -76498.64 0 -76498.64 787.12724 2200 0 -76498.64 0 -76498.64 786.82879 2300 0 -76498.64 0 -76498.64 784.37044 2400 0 -76498.64 0 -76498.64 784.24736 2500 0 -76498.64 0 -76498.64 784.11647 2600 0 -76498.64 0 -76498.64 784.06333 2700 0 -76498.64 0 -76498.64 784.01747 2781 0 -76498.64 0 -76498.64 783.98023 Loop time of 44.1488 on 32 procs for 2781 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76228.1511114 -76498.639815 -76498.639815 Force two-norm initial, final = 147.613 8.25933e-05 Force max component initial, final = 14.2868 2.17567e-05 Final line search alpha, max atom move = 1 2.17567e-05 Iterations, force evaluations = 2781 10087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.63 | 35.831 | 40.483 | 82.8 | 81.16 Neigh | 0.002449 | 0.0056226 | 0.0068452 | 1.9 | 0.01 Comm | 2.4973 | 6.6238 | 14.892 | 166.0 | 15.00 Output | 0.0025918 | 0.0026455 | 0.0028276 | 0.1 | 0.01 Modify | 0.01393 | 0.020158 | 0.029217 | 2.8 | 0.05 Other | | 1.665 | | | 3.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2548.44 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34066.4 ave 39715 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090125 Ave neighs/atom = 126.172 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2781 0 -76498.64 0 -76498.64 783.98023 2782 0 -76498.64 0 -76498.64 783.98081 Loop time of 0.0260644 on 32 procs for 1 steps with 8640 atoms 52.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.639815 -76498.639815 -76498.639815 Force two-norm initial, final = 8.25933e-05 9.44712e-05 Force max component initial, final = 2.17567e-05 4.69306e-05 Final line search alpha, max atom move = 1 4.69306e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079861 | 0.011294 | 0.012667 | 1.5 | 43.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073314 | 0.0020655 | 0.0050988 | 3.3 | 7.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 7.5549e-06 | 1.4782e-05 | 0.1 | 0.03 Other | | 0.0127 | | | 48.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2577.75 ave 2932 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39743 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2782 0 -76498.64 0 -76498.64 783.98081 152119.73 2800 0 -76498.84 0 -76498.84 -4.6829729 152164.72 2900 0 -76498.842 0 -76498.842 10.092311 152163.12 3000 0 -76498.843 0 -76498.843 0.055708262 152163.47 3100 0 -76498.843 0 -76498.843 -23.773073 152164.84 3200 0 -76498.843 0 -76498.843 1.916208 152163.47 3300 0 -76498.843 0 -76498.843 -0.86982893 152163.64 3400 0 -76498.843 0 -76498.843 4.211646 152163.47 3500 0 -76498.843 0 -76498.843 1.2909586 152163.55 3600 0 -76498.843 0 -76498.843 -0.01148339 152163.7 3700 0 -76498.843 0 -76498.843 0.41404747 152163.66 3800 0 -76498.843 0 -76498.843 0.48928059 152163.68 3900 0 -76498.843 0 -76498.843 0.76348508 152163.68 4000 0 -76498.843 0 -76498.843 0.29424413 152163.71 4100 0 -76498.843 0 -76498.843 0.39029128 152163.7 4200 0 -76498.843 0 -76498.843 0.64720151 152163.7 4300 0 -76498.843 0 -76498.843 0.84150272 152163.66 4400 0 -76498.843 0 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288.152 on 32 procs for 21619 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.639815 -76498.8439189 -76498.8439189 Force two-norm initial, final = 347.114 9.67917e-05 Force max component initial, final = 330.233 2.03855e-05 Final line search alpha, max atom move = 1 2.03855e-05 Iterations, force evaluations = 21619 57669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.97 | 207.7 | 228.33 | 148.3 | 72.08 Neigh | 11.529 | 25.621 | 30.179 | 127.1 | 8.89 Comm | 17.252 | 39.575 | 87.663 | 401.9 | 13.73 Output | 0.021182 | 0.021654 | 0.023488 | 0.3 | 0.01 Modify | 0.076056 | 0.11408 | 0.14786 | 5.7 | 0.04 Other | | 15.12 | | | 5.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2574.75 ave 2932 max 1552 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 14090 Dangerous builds = 10544 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24401 0 -76498.844 0 -76498.844 -4.5416564e-05 152164.24 24453 0 -76498.844 0 -76498.844 0.0002153833 152164.24 Loop time of 0.653894 on 32 procs for 52 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.8439189 -76498.8439192 -76498.8439192 Force two-norm initial, final = 9.67891e-05 9.02107e-05 Force max component initial, final = 2.03735e-05 3.56215e-05 Final line search alpha, max atom move = 1 3.56215e-05 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36923 | 0.47936 | 0.52993 | 7.9 | 73.31 Neigh | 0.017965 | 0.03987 | 0.046966 | 5.0 | 6.10 Comm | 0.037335 | 0.089521 | 0.2015 | 19.6 | 13.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017333 | 0.00026187 | 0.00033665 | 0.3 | 0.04 Other | | 0.04488 | | | 6.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2574.75 ave 2932 max 1552 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 22 Dangerous builds = 17 print "GAMMA: $a $b ${ener}" GAMMA: 0 31 -76498.8439192247 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 32*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-32y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76251.05 0 -76251.05 2732.0265 100 0 -76475.958 0 -76475.958 -2867.8224 200 0 -76494.403 0 -76494.403 -3685.6672 300 0 -76496.27 0 -76496.27 -2766.5923 400 0 -76497.698 0 -76497.698 -1033.6756 500 0 -76497.973 0 -76497.973 -467.39345 600 0 -76498.095 0 -76498.095 -287.9084 700 0 -76498.3 0 -76498.3 294.95849 800 0 -76498.341 0 -76498.341 696.55873 900 0 -76498.342 0 -76498.342 699.23217 1000 0 -76498.342 0 -76498.342 725.20512 1100 0 -76498.342 0 -76498.342 747.46946 1200 0 -76498.342 0 -76498.342 753.996 1300 0 -76498.343 0 -76498.343 769.99311 1400 0 -76498.343 0 -76498.343 772.05533 1500 0 -76498.343 0 -76498.343 793.42184 1600 0 -76498.343 0 -76498.343 789.80349 1700 0 -76498.343 0 -76498.343 788.23668 1800 0 -76498.343 0 -76498.343 788.18079 1900 0 -76498.343 0 -76498.343 787.8542 2000 0 -76498.343 0 -76498.343 787.7615 2100 0 -76498.343 0 -76498.343 787.63113 2200 0 -76498.343 0 -76498.343 787.60499 2300 0 -76498.343 0 -76498.343 787.59159 2400 0 -76498.343 0 -76498.343 787.57691 2500 0 -76498.343 0 -76498.343 787.56716 2600 0 -76498.343 0 -76498.343 787.54145 2635 0 -76498.343 0 -76498.343 787.52655 Loop time of 40.8099 on 32 procs for 2635 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76251.0499876 -76498.3426977 -76498.3426977 Force two-norm initial, final = 137.736 8.68068e-05 Force max component initial, final = 12.9701 1.38971e-05 Final line search alpha, max atom move = 1 1.38971e-05 Iterations, force evaluations = 2635 9383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.748 | 33.17 | 37.35 | 79.5 | 81.28 Neigh | 0.002475 | 0.0055015 | 0.0066919 | 1.9 | 0.01 Comm | 2.4094 | 6.0927 | 13.679 | 160.4 | 14.93 Output | 0.0026138 | 0.0026651 | 0.0028343 | 0.1 | 0.01 Modify | 0.012565 | 0.019176 | 0.029888 | 3.2 | 0.05 Other | | 1.52 | | | 3.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34068.2 ave 39704 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090183 Ave neighs/atom = 126.179 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2635 0 -76498.343 0 -76498.343 787.52655 2700 0 -76498.343 0 -76498.343 787.5074 2706 0 -76498.343 0 -76498.343 787.50674 Loop time of 0.625335 on 32 procs for 71 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3426977 -76498.3426979 -76498.3426979 Force two-norm initial, final = 8.68068e-05 9.84744e-05 Force max component initial, final = 1.38971e-05 1.63236e-05 Final line search alpha, max atom move = 1 1.63236e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36354 | 0.50099 | 0.56054 | 9.5 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035976 | 0.089855 | 0.20683 | 20.6 | 14.37 Output | 8.5831e-05 | 9.5248e-05 | 0.0001049 | 0.0 | 0.02 Modify | 0.0001986 | 0.00029568 | 0.00048614 | 0.4 | 0.05 Other | | 0.0341 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2555.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39744 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2706 0 -76498.343 0 -76498.343 787.50674 152119.73 2800 0 -76498.546 0 -76498.546 1.9828884 152163.63 2900 0 -76498.546 0 -76498.546 -1.421426 152163.97 3000 0 -76498.547 0 -76498.547 -8.0412001 152164.25 3100 0 -76498.547 0 -76498.547 -1.8245902 152163.9 3200 0 -76498.547 0 -76498.547 -5.4390318 152164.1 3300 0 -76498.547 0 -76498.547 -0.030866988 152163.9 3400 0 -76498.547 0 -76498.547 0.55122776 152164.04 3500 0 -76498.548 0 -76498.548 -0.33824954 152164.16 3600 0 -76498.548 0 -76498.548 0.8768344 152164.08 3700 0 -76498.548 0 -76498.548 -2.0738053 152164.32 3800 0 -76498.548 0 -76498.548 0.08619617 152164.15 3900 0 -76498.548 0 -76498.548 -0.4071169 152164.26 4000 0 -76498.548 0 -76498.548 0.3306058 152164.23 4100 0 -76498.548 0 -76498.548 0.31978725 152164.25 4200 0 -76498.548 0 -76498.548 -0.0071896347 152164.27 4300 0 -76498.548 0 -76498.548 -0.0062003439 152164.28 4400 0 -76498.548 0 -76498.548 0.27154777 152164.37 4500 0 -76498.548 0 -76498.548 -1.1338666 152164.48 4600 0 -76498.548 0 -76498.548 0.24576085 152164.39 4700 0 -76498.548 0 -76498.548 -2.2432039 152164.53 4800 0 -76498.548 0 -76498.548 -0.0036196572 152164.41 4900 0 -76498.548 0 -76498.548 0.031166932 152164.43 5000 0 -76498.548 0 -76498.548 -0.041665668 152164.43 5100 0 -76498.548 0 -76498.548 -0.022117689 152164.42 5200 0 -76498.548 0 -76498.548 0.31142931 152164.4 5300 0 -76498.548 0 -76498.548 -0.28023187 152164.43 5400 0 -76498.548 0 -76498.548 0.0074457282 152164.41 5500 0 -76498.548 0 -76498.548 1.3096987 152164.34 5600 0 -76498.548 0 -76498.548 -0.0012193622 152164.42 5700 0 -76498.548 0 -76498.548 0.022141351 152164.41 5800 0 -76498.548 0 -76498.548 -0.04734548 152164.42 5900 0 -76498.548 0 -76498.548 -0.0050997886 152164.41 6000 0 -76498.548 0 -76498.548 -0.010638171 152164.41 6100 0 -76498.548 0 -76498.548 -0.0059380507 152164.42 6200 0 -76498.548 0 -76498.548 -0.018839223 152164.42 6300 0 -76498.548 0 -76498.548 0.29697551 152164.41 6400 0 -76498.548 0 -76498.548 0.03002852 152164.41 6500 0 -76498.548 0 -76498.548 -0.078195318 152164.42 6600 0 -76498.548 0 -76498.548 0.052594195 152164.42 6700 0 -76498.548 0 -76498.548 0.053925844 152164.41 6800 0 -76498.548 0 -76498.548 0.0018991217 152164.42 6900 0 -76498.548 0 -76498.548 0.68030241 152164.39 7000 0 -76498.548 0 -76498.548 0.051946982 152164.42 7100 0 -76498.548 0 -76498.548 0.13222337 152164.41 7200 0 -76498.548 0 -76498.548 -0.0199591 152164.42 7300 0 -76498.548 0 -76498.548 -0.023773091 152164.42 7400 0 -76498.548 0 -76498.548 -0.015034208 152164.42 7500 0 -76498.548 0 -76498.548 0.017688234 152164.42 7600 0 -76498.548 0 -76498.548 -0.49854715 152164.45 7700 0 -76498.548 0 -76498.548 -0.27720762 152164.44 7800 0 -76498.548 0 -76498.548 0.23216671 152164.41 7900 0 -76498.548 0 -76498.548 0.26557002 152164.41 8000 0 -76498.548 0 -76498.548 -0.20060646 152164.43 8100 0 -76498.548 0 -76498.548 0.77182015 152164.41 8200 0 -76498.548 0 -76498.548 -0.011134879 152164.43 8300 0 -76498.548 0 -76498.548 -0.0046360739 152164.42 8336 0 -76498.548 0 -76498.548 -0.081950292 152164.43 Loop time of 94.1492 on 32 procs for 5630 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.3426979 -76498.5480922 -76498.5480922 Force two-norm initial, final = 348.142 0.0243037 Force max component initial, final = 331.296 0.0242564 Final line search alpha, max atom move = 3.88093e-05 9.41374e-07 Iterations, force evaluations = 5630 18782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.159 | 67.765 | 74.32 | 82.7 | 71.98 Neigh | 3.9603 | 8.6875 | 10.253 | 73.9 | 9.23 Comm | 5.7224 | 12.807 | 28.264 | 229.5 | 13.60 Output | 0.0055056 | 0.0056271 | 0.0060601 | 0.1 | 0.01 Modify | 0.026009 | 0.037431 | 0.04682 | 2.9 | 0.04 Other | | 4.847 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 4788 Dangerous builds = 3642 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8336 0 -76498.548 0 -76498.548 -0.081950292 152164.43 8400 0 -76498.548 0 -76498.548 0.025503587 152164.42 8500 0 -76498.548 0 -76498.548 -0.0018967465 152164.43 8600 0 -76498.548 0 -76498.548 -0.31591731 152164.44 8700 0 -76498.548 0 -76498.548 0.011675464 152164.42 8800 0 -76498.548 0 -76498.548 0.0051320348 152164.42 8900 0 -76498.548 0 -76498.548 0.033581995 152164.42 9000 0 -76498.548 0 -76498.548 0.030380915 152164.42 9100 0 -76498.548 0 -76498.548 -0.014734384 152164.43 9200 0 -76498.548 0 -76498.548 -0.0023355644 152164.43 9300 0 -76498.548 0 -76498.548 0.0078009534 152164.42 9302 0 -76498.548 0 -76498.548 -0.1655568 152164.43 Loop time of 12.9152 on 32 procs for 966 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.5480922 -76498.5480932 -76498.5480932 Force two-norm initial, final = 0.024329 0.0278125 Force max component initial, final = 0.0242818 0.0198636 Final line search alpha, max atom move = 2.24242e-05 4.45424e-07 Iterations, force evaluations = 966 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3796 | 9.4409 | 10.42 | 33.3 | 73.10 Neigh | 0.43377 | 0.95134 | 1.1229 | 24.5 | 7.37 Comm | 0.77131 | 1.7884 | 3.958 | 86.0 | 13.85 Output | 0.00094438 | 0.00099162 | 0.0012596 | 0.2 | 0.01 Modify | 0.0035748 | 0.0051529 | 0.0064392 | 1.1 | 0.04 Other | | 0.7284 | | | 5.64 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 524 Dangerous builds = 360 print "GAMMA: $a $b ${ener}" GAMMA: 0 32 -76498.5480931963 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 33*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-33y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76273.827 0 -76273.827 2561.3389 100 0 -76474.645 0 -76474.645 -2931.079 200 0 -76493.67 0 -76493.67 -3321.8238 300 0 -76496.089 0 -76496.089 -2118.0304 400 0 -76497.551 0 -76497.551 -467.58711 500 0 -76497.672 0 -76497.672 -168.06069 600 0 -76497.756 0 -76497.756 12.400072 700 0 -76497.85 0 -76497.85 122.96271 800 0 -76498.001 0 -76498.001 611.60419 900 0 -76498.009 0 -76498.009 770.54779 1000 0 -76498.009 0 -76498.009 781.07755 1100 0 -76498.009 0 -76498.009 793.00139 1200 0 -76498.009 0 -76498.009 794.2769 1265 0 -76498.009 0 -76498.009 793.41327 Loop time of 13.8602 on 32 procs for 1265 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76273.8270423 -76498.00946 -76498.00946 Force two-norm initial, final = 127.932 9.96274e-05 Force max component initial, final = 11.7223 1.37727e-05 Final line search alpha, max atom move = 1 1.37727e-05 Iterations, force evaluations = 1265 3180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0472 | 11.234 | 12.646 | 46.3 | 81.05 Neigh | 0.0024803 | 0.0055024 | 0.006696 | 1.9 | 0.04 Comm | 0.81209 | 2.0574 | 4.6029 | 92.8 | 14.84 Output | 0.0011158 | 0.0011434 | 0.0012259 | 0.1 | 0.01 Modify | 0.0043378 | 0.0065024 | 0.010184 | 1.8 | 0.05 Other | | 0.5556 | | | 4.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540 ave 2962 max 1535 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34072.1 ave 39714 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090307 Ave neighs/atom = 126.193 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1265 0 -76498.009 0 -76498.009 793.41327 1266 0 -76498.009 0 -76498.009 793.4134 Loop time of 0.0255562 on 32 procs for 1 steps with 8640 atoms 55.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.00946 -76498.00946 -76498.00946 Force two-norm initial, final = 9.96274e-05 5.99218e-05 Force max component initial, final = 1.37727e-05 7.90271e-06 Final line search alpha, max atom move = 1 7.90271e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080371 | 0.011272 | 0.012608 | 1.5 | 44.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075793 | 0.002059 | 0.005043 | 3.3 | 8.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.0201e-06 | 9.7752e-06 | 0.1 | 0.02 Other | | 0.01222 | | | 47.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2534.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39745 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1266 0 -76498.009 0 -76498.009 793.4134 152119.73 1300 0 -76498.214 0 -76498.214 7.8590074 152162.94 1400 0 -76498.215 0 -76498.215 0.79280027 152163.44 1500 0 -76498.215 0 -76498.215 2.8511277 152163.38 1600 0 -76498.215 0 -76498.215 -1.0543036 152163.73 1700 0 -76498.215 0 -76498.215 -0.24450138 152163.75 1800 0 -76498.216 0 -76498.216 0.14567979 152163.74 1900 0 -76498.216 0 -76498.216 0.88351614 152163.72 2000 0 -76498.216 0 -76498.216 -0.43492683 152163.81 2100 0 -76498.216 0 -76498.216 0.0048728122 152163.83 2200 0 -76498.216 0 -76498.216 -0.058336023 152163.84 2300 0 -76498.216 0 -76498.216 0.012437919 152163.84 2400 0 -76498.216 0 -76498.216 -0.44384591 152163.88 2500 0 -76498.216 0 -76498.216 1.2191759 152163.83 2600 0 -76498.216 0 -76498.216 -0.12231716 152163.91 2700 0 -76498.216 0 -76498.216 -0.15411427 152163.92 2800 0 -76498.216 0 -76498.216 -0.041621076 152164.3 2900 0 -76498.216 0 -76498.216 -0.47391081 152164.31 3000 0 -76498.216 0 -76498.216 0.76738233 152164.23 3100 0 -76498.216 0 -76498.216 -0.029351088 152164.27 3200 0 -76498.216 0 -76498.216 -0.034398461 152164.26 3300 0 -76498.216 0 -76498.216 -0.0082866848 152164.25 3400 0 -76461.536 0 -76461.536 -334.21293 152163.93 Loop time of 36.2295 on 32 procs for 2134 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.00946 -76498.2161219 -76461.5357724 Force two-norm initial, final = 349.418 57.5118 Force max component initial, final = 332.737 41.8154 Final line search alpha, max atom move = 2.18719e-06 9.14582e-05 Iterations, force evaluations = 2134 7128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.727 | 25.789 | 28.277 | 49.9 | 71.18 Neigh | 1.6571 | 3.6282 | 4.288 | 47.7 | 10.01 Comm | 2.2049 | 4.9349 | 10.781 | 140.0 | 13.62 Output | 0.0019813 | 0.0020521 | 0.0022264 | 0.1 | 0.01 Modify | 0.0096622 | 0.014064 | 0.0172 | 1.7 | 0.04 Other | | 1.861 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2533.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34059.6 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089906 Ave neighs/atom = 126.147 Neighbor list builds = 2002 Dangerous builds = 1573 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3400 0 -76498.216 0 -76498.216 0.25590113 152163.93 3500 0 -76498.216 0 -76498.216 -0.041971041 152163.98 3600 0 -76498.216 0 -76498.216 0.13254547 152163.97 3700 0 -76498.216 0 -76498.216 0.060961235 152163.99 3800 0 -76498.216 0 -76498.216 -0.23573584 152164.03 3900 0 -76498.216 0 -76498.216 -0.13538417 152164.03 4000 0 -76498.216 0 -76498.216 -0.018535899 152164.02 4100 0 -76498.216 0 -76498.216 -0.025445347 152164.03 4200 0 -76498.216 0 -76498.216 0.020918233 152164.03 4300 0 -76498.216 0 -76498.216 -0.25726166 152164.06 4400 0 -76498.216 0 -76498.216 0.16049381 152164.04 4500 0 -76498.216 0 -76498.216 -0.057502341 152164.06 4600 0 -76498.216 0 -76498.216 -0.062108869 152164.06 4700 0 -76498.216 0 -76498.216 -0.021166862 152164.06 4800 0 -76498.216 0 -76498.216 -0.0116733 152164.06 4900 0 -76498.216 0 -76498.216 -0.01448105 152164.06 5000 0 -76498.216 0 -76498.216 0.0087869443 152164.06 5100 0 -76498.216 0 -76498.216 0.010374303 152164.06 5200 0 -76498.216 0 -76498.216 -0.015861037 152164.06 5300 0 -76498.216 0 -76498.216 0.015903131 152164.06 5400 0 -76498.216 0 -76498.216 0.052745458 152164.06 5500 0 -76498.216 0 -76498.216 -0.079282579 152164.07 5600 0 -76498.216 0 -76498.216 0.0037499602 152164.14 5700 0 -76498.216 0 -76498.216 -0.007776891 152164.13 5800 0 -76498.216 0 -76498.216 -0.12816837 152164.14 5900 0 -76498.216 0 -76498.216 -0.048157374 152164.13 6000 0 -76498.216 0 -76498.216 0.0031231143 152164.09 6100 0 -76498.216 0 -76498.216 -0.058535051 152164.1 6200 0 -76498.216 0 -76498.216 0.0052027612 152164.09 6300 0 -76498.216 0 -76498.216 0.006970938 152164.09 6400 0 -76498.216 0 -76498.216 -0.023233418 152164.09 6500 0 -76498.216 0 -76498.216 -0.002610002 152164.09 6600 0 -76498.216 0 -76498.216 -0.0030051269 152164.09 6700 0 -76498.216 0 -76498.216 -0.000222529 152164.09 6800 0 -76498.216 0 -76498.216 0.24219672 152164.08 6900 0 -76498.216 0 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152164.09 8800 0 -76498.216 0 -76498.216 0.14565705 152164.08 8900 0 -76498.216 0 -76498.216 0.0078487612 152164.09 9000 0 -76498.216 0 -76498.216 -0.016747728 152164.09 9100 0 -76498.216 0 -76498.216 -0.00085472333 152164.09 9200 0 -76498.216 0 -76498.216 0.0075348648 152164.08 9300 0 -76498.216 0 -76498.216 0.035386588 152164.08 9400 0 -76498.216 0 -76498.216 0.013084937 152164.08 9500 0 -76498.216 0 -76498.216 0.00029430175 152164.08 9600 0 -76498.216 0 -76498.216 -0.0057119519 152164.08 9700 0 -76498.216 0 -76498.216 0.0049876892 152164.08 9800 0 -76498.216 0 -76498.216 -0.0032053668 152164.08 9900 0 -76498.216 0 -76498.216 -0.070487122 152164.09 10000 0 -76498.216 0 -76498.216 -0.0004404857 152164.08 10100 0 -76498.216 0 -76498.216 0.0052013575 152164.08 10200 0 -76498.216 0 -76498.216 0.0039507465 152164.08 10300 0 -76498.216 0 -76498.216 -0.0050636053 152164.08 10400 0 -76498.216 0 -76498.216 0.016641818 152164.08 10500 0 -76498.216 0 -76498.216 -0.042791544 152164.09 10600 0 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-0.0016233689 152164.08 28800 0 -76498.216 0 -76498.216 -0.0022459352 152164.08 28900 0 -76498.216 0 -76498.216 -0.57955758 152164.11 29000 0 -76498.216 0 -76498.216 0.0051436893 152164.08 29032 0 -76498.216 0 -76498.216 4.1837395e-05 152164.08 Loop time of 307.258 on 32 procs for 25632 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2161219 -76498.2162106 -76498.2162106 Force two-norm initial, final = 0.0615563 7.73514e-05 Force max component initial, final = 0.0314884 1.91958e-05 Final line search alpha, max atom move = 1 1.91958e-05 Iterations, force evaluations = 25632 63082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.73 | 226.08 | 249.49 | 165.5 | 73.58 Neigh | 9.9533 | 21.793 | 25.762 | 116.9 | 7.09 Comm | 18.297 | 42.437 | 94.629 | 421.5 | 13.81 Output | 0.025782 | 0.026141 | 0.028271 | 0.3 | 0.01 Modify | 0.085706 | 0.12233 | 0.14769 | 4.9 | 0.04 Other | | 16.8 | | | 5.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2533.12 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 12032 Dangerous builds = 7889 print "GAMMA: $a $b ${ener}" GAMMA: 0 33 -76498.2162105676 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 34*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-34y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76295.999 0 -76295.999 2311.4307 100 0 -76469.43 0 -76469.43 -2731.0124 200 0 -76492.787 0 -76492.787 -3780.4022 300 0 -76496.217 0 -76496.217 -670.43314 400 0 -76497.346 0 -76497.346 165.44402 500 0 -76497.358 0 -76497.358 189.54882 600 0 -76497.424 0 -76497.424 309.41684 700 0 -76497.557 0 -76497.557 556.6679 800 0 -76497.613 0 -76497.613 625.79755 900 0 -76497.641 0 -76497.641 786.48495 1000 0 -76497.641 0 -76497.641 802.25665 1100 0 -76497.641 0 -76497.641 799.20645 1200 0 -76497.641 0 -76497.641 797.95251 1285 0 -76497.641 0 -76497.641 797.91867 Loop time of 14.5845 on 32 procs for 1285 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76295.9988198 -76497.6413275 -76497.6413275 Force two-norm initial, final = 117.094 9.63838e-05 Force max component initial, final = 10.4446 1.57711e-05 Final line search alpha, max atom move = 1 1.57711e-05 Iterations, force evaluations = 1285 3332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4395 | 11.817 | 13.254 | 47.7 | 81.02 Neigh | 0.003319 | 0.007338 | 0.0088398 | 2.2 | 0.05 Comm | 0.8718 | 2.1546 | 4.8951 | 97.4 | 14.77 Output | 0.0011563 | 0.0011944 | 0.0012729 | 0.1 | 0.01 Modify | 0.0046363 | 0.0066474 | 0.0098035 | 1.6 | 0.05 Other | | 0.5982 | | | 4.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.75 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.3 ave 39714 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090442 Ave neighs/atom = 126.209 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1285 0 -76497.641 0 -76497.641 797.91867 1286 0 -76497.641 0 -76497.641 797.91852 Loop time of 0.0257288 on 32 procs for 1 steps with 8640 atoms 58.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6413275 -76497.6413275 -76497.6413275 Force two-norm initial, final = 9.63838e-05 5.15278e-05 Force max component initial, final = 1.57711e-05 1.0159e-05 Final line search alpha, max atom move = 1 1.0159e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081627 | 0.011416 | 0.012743 | 1.5 | 44.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074911 | 0.0020526 | 0.0050449 | 3.3 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.0499e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01225 | | | 47.63 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.38 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39744 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1286 0 -76497.641 0 -76497.641 797.91852 152119.73 1300 0 -76497.846 0 -76497.846 -0.40813614 152164.08 1400 0 -76497.847 0 -76497.847 4.7199711 152164.08 1500 0 -76497.848 0 -76497.848 6.4793588 152164.05 1600 0 -76497.848 0 -76497.848 -0.28720009 152164.66 1700 0 -76497.849 0 -76497.849 -1.3639411 152164.76 1800 0 -76497.849 0 -76497.849 -0.015223507 152164.73 1900 0 -76497.849 0 -76497.849 0.26829567 152164.78 2000 0 -76497.849 0 -76497.849 -0.68408309 152164.86 2100 0 -76497.849 0 -76497.849 -0.17115144 152164.93 2200 0 -76497.849 0 -76497.849 -0.35573513 152165.19 2300 0 -76497.849 0 -76497.849 0.001922015 152165.28 2400 0 -76497.849 0 -76497.849 0.13965479 152165.23 2500 0 -76497.849 0 -76497.849 -0.30157303 152164.78 2600 0 -76497.849 0 -76497.849 -0.0463134 152164.66 2700 0 -76497.849 0 -76497.849 -0.13107481 152164.65 2800 0 -76497.849 0 -76497.849 -0.17526199 152165.01 2900 0 -76497.849 0 -76497.849 0.039457358 152164.98 3000 0 -76497.849 0 -76497.849 -0.36492217 152165.02 3100 0 -76497.849 0 -76497.849 0.042287177 152165 3200 0 -76497.849 0 -76497.849 -0.29575893 152165.01 3300 0 -76497.849 0 -76497.849 0.074797404 152165.04 3400 0 -76497.849 0 -76497.849 0.089391641 152165.1 3500 0 -76497.849 0 -76497.849 -0.035500573 152165.13 3600 0 -76497.849 0 -76497.849 -0.072999244 152165.14 3700 0 -76497.849 0 -76497.849 -0.26182172 152165.13 3800 0 -76497.849 0 -76497.849 0.095574842 152165.11 3900 0 -76497.849 0 -76497.849 0.12530169 152165.11 4000 0 -76497.849 0 -76497.849 0.38592409 152165.08 4100 0 -76497.849 0 -76497.849 0.30724828 152165.08 4200 0 -76497.849 0 -76497.849 -0.18149636 152165.12 4300 0 -76497.849 0 -76497.849 -0.29865258 152165.15 4400 0 -76497.849 0 -76497.849 -0.18950937 152165.15 4500 0 -76497.849 0 -76497.849 -0.064635729 152165.15 4600 0 -76497.849 0 -76497.849 -0.05030795 152165.15 4700 0 -76497.849 0 -76497.849 -0.071440808 152165.13 4800 0 -76497.849 0 -76497.849 -0.082649455 152165.11 4900 0 -76497.849 0 -76497.849 -0.040701651 152165.1 5000 0 -76497.849 0 -76497.849 -0.02175927 152165.09 5100 0 -76497.849 0 -76497.849 -0.011091302 152165.11 5200 0 -76497.849 0 -76497.849 0.13108189 152165.11 5300 0 -76497.849 0 -76497.849 0.2315465 152165.11 5400 0 -76497.849 0 -76497.849 -0.029771815 152165.13 5500 0 -76497.849 0 -76497.849 -0.1698921 152165.13 5600 0 -76497.849 0 -76497.849 0.016753773 152165.13 5700 0 -76497.849 0 -76497.849 1.000083 152165.1 5800 0 -76497.849 0 -76497.849 -0.004993246 152165.14 5900 0 -76497.849 0 -76497.849 0.03903116 152165.12 6000 0 -76497.849 0 -76497.849 0.028237329 152165.12 6100 0 -76497.849 0 -76497.849 0.014021913 152165.13 6200 0 -76497.849 0 -76497.849 0.027559235 152165.13 6300 0 -76497.849 0 -76497.849 0.018273505 152165.13 6400 0 -76497.849 0 -76497.849 0.040669501 152165.13 6500 0 -76497.849 0 -76497.849 0.052687736 152165.13 6600 0 -76497.849 0 -76497.849 0.074844803 152165.14 6700 0 -76497.849 0 -76497.849 0.029627614 152165.14 6800 0 -76497.849 0 -76497.849 0.045818446 152165.14 6900 0 -76497.849 0 -76497.849 0.041402684 152165.14 7000 0 -76497.849 0 -76497.849 0.043275441 152165.15 7100 0 -76497.849 0 -76497.849 0.023224873 152165.15 7200 0 -76497.849 0 -76497.849 0.70420878 152165.11 7300 0 -76497.849 0 -76497.849 0.074470529 152165.15 7400 0 -76497.849 0 -76497.849 -0.038354 152165.14 7500 0 -76497.849 0 -76497.849 -0.093515432 152165.15 7600 0 -76497.849 0 -76497.849 -0.009950678 152165.14 7700 0 -76497.849 0 -76497.849 0.034346552 152165.13 7800 0 -76497.849 0 -76497.849 -0.14896145 152165.14 7900 0 -76497.849 0 -76497.849 -0.045929515 152165.13 8000 0 -76497.849 0 -76497.849 0.012137602 152165.13 8100 0 -76497.849 0 -76497.849 0.098641439 152165.12 8200 0 -76497.849 0 -76497.849 -0.031964368 152165.13 8300 0 -76497.849 0 -76497.849 0.26188352 152165.12 8400 0 -76497.849 0 -76497.849 0.086082262 152165.13 8500 0 -76497.849 0 -76497.849 0.021055179 152165.13 8600 0 -76497.849 0 -76497.849 0.014793829 152165.13 8700 0 -76497.849 0 -76497.849 -0.0044096255 152165.13 8800 0 -76497.849 0 -76497.849 -0.011407109 152165.13 8900 0 -76497.849 0 -76497.849 -0.019191704 152165.13 9000 0 -76497.849 0 -76497.849 -0.014599062 152165.13 9100 0 -76497.849 0 -76497.849 -0.015571276 152165.13 9200 0 -76497.849 0 -76497.849 -0.025061052 152165.13 9300 0 -76497.849 0 -76497.849 -0.021041349 152165.13 9400 0 -76497.849 0 -76497.849 -0.027989899 152165.13 9500 0 -76497.849 0 -76497.849 -0.043826711 152165.13 9600 0 -76497.849 0 -76497.849 -0.015970857 152165.13 9700 0 -76497.849 0 -76497.849 -0.040543927 152165.13 9800 0 -76497.849 0 -76497.849 -0.031132922 152165.14 9900 0 -76497.849 0 -76497.849 0.00362147 152165.13 10000 0 -76497.849 0 -76497.849 -0.017096268 152165.13 10100 0 -76497.849 0 -76497.849 -0.0090644747 152165.13 10200 0 -76497.849 0 -76497.849 -0.021689647 152165.13 10300 0 -76497.849 0 -76497.849 -0.050190919 152165.13 10400 0 -76497.849 0 -76497.849 -0.012456496 152165.13 10500 0 -76497.849 0 -76497.849 -0.025537977 152165.14 10600 0 -76497.849 0 -76497.849 -0.028288816 152165.13 10700 0 -76497.849 0 -76497.849 -0.0052369564 152165.13 10800 0 -76497.849 0 -76497.849 -0.0041676494 152165.13 10900 0 -76497.849 0 -76497.849 -0.0093620201 152165.13 11000 0 -76497.849 0 -76497.849 -0.0028607255 152165.13 11100 0 -76497.849 0 -76497.849 -0.004911308 152165.13 11200 0 -76497.849 0 -76497.849 -0.0065960536 152165.13 11300 0 -76497.849 0 -76497.849 -0.012399401 152165.13 11400 0 -76497.849 0 -76497.849 -0.022523077 152165.13 11500 0 -76497.849 0 -76497.849 -0.0098907475 152165.13 11600 0 -76497.849 0 -76497.849 -0.022036318 152165.13 11700 0 -76497.849 0 -76497.849 -0.01659383 152165.13 11800 0 -76497.849 0 -76497.849 -0.014631573 152165.13 11900 0 -76497.849 0 -76497.849 -0.012093921 152165.13 12000 0 -76497.849 0 -76497.849 -0.060875237 152165.14 12100 0 -76497.849 0 -76497.849 0.0024278722 152165.13 12200 0 -76497.849 0 -76497.849 0.006451345 152165.13 12300 0 -76497.849 0 -76497.849 0.037227423 152165.13 12400 0 -76497.849 0 -76497.849 0.0065671341 152165.13 12500 0 -76497.849 0 -76497.849 0.0028918527 152165.13 12600 0 -76497.849 0 -76497.849 0.0053688698 152165.13 12700 0 -76497.849 0 -76497.849 0.0059766245 152165.13 12800 0 -76497.849 0 -76497.849 -0.0030656907 152165.13 12900 0 -76497.849 0 -76497.849 -0.00063075421 152165.13 13000 0 -76497.849 0 -76497.849 -0.0019442118 152165.13 13100 0 -76497.849 0 -76497.849 0.012675229 152165.13 13200 0 -76497.849 0 -76497.849 0.01276235 152165.13 13300 0 -76497.849 0 -76497.849 0.0078062941 152165.13 13400 0 -76497.849 0 -76497.849 -0.0041103014 152165.13 13500 0 -76497.849 0 -76497.849 0.0025288578 152165.13 13600 0 -76497.849 0 -76497.849 0.0096207416 152165.13 13700 0 -76497.849 0 -76497.849 0.0014528535 152165.13 13800 0 -76497.849 0 -76497.849 0.0045925618 152165.13 13900 0 -76497.849 0 -76497.849 0.0050614329 152165.13 14000 0 -76497.849 0 -76497.849 0.0047030619 152165.13 14100 0 -76497.849 0 -76497.849 0.0025535652 152165.13 14200 0 -76497.849 0 -76497.849 0.0014444048 152165.13 14300 0 -76497.849 0 -76497.849 0.0022896926 152165.13 14400 0 -76497.849 0 -76497.849 0.012588487 152165.13 14500 0 -76497.849 0 -76497.849 0.0022381305 152165.13 14600 0 -76497.849 0 -76497.849 0.010205197 152165.13 14700 0 -76497.849 0 -76497.849 0.026674841 152165.13 14800 0 -76497.849 0 -76497.849 -0.0096420011 152165.13 14900 0 -76497.849 0 -76497.849 -0.0010108542 152165.13 15000 0 -76497.849 0 -76497.849 -0.0035964176 152165.13 15100 0 -76497.849 0 -76497.849 -0.025365511 152165.13 15200 0 -76497.849 0 -76497.849 0.0039874244 152165.13 15300 0 -76497.849 0 -76497.849 -0.012721245 152165.13 15400 0 -76497.849 0 -76497.849 0.0030587938 152165.13 15500 0 -76497.849 0 -76497.849 0.0047535092 152165.13 15600 0 -76497.849 0 -76497.849 -0.00024342471 152165.13 15700 0 -76497.849 0 -76497.849 0.0014080521 152165.13 15775 0 -76497.849 0 -76497.849 0.00026709108 152165.13 Loop time of 135.126 on 32 procs for 14489 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6413275 -76497.8493301 -76497.8493301 Force two-norm initial, final = 350.315 7.65062e-05 Force max component initial, final = 333.749 2.74897e-05 Final line search alpha, max atom move = 1 2.74897e-05 Iterations, force evaluations = 14489 28978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.887 | 102.96 | 114.66 | 125.5 | 76.20 Neigh | 2.3417 | 5.1197 | 6.0593 | 56.5 | 3.79 Comm | 8.1402 | 19.056 | 43.034 | 290.9 | 14.10 Output | 0.013892 | 0.014313 | 0.015204 | 0.2 | 0.01 Modify | 0.038505 | 0.056912 | 0.079256 | 4.0 | 0.04 Other | | 7.916 | | | 5.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 2830 Dangerous builds = 1856 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15775 0 -76497.849 0 -76497.849 0.00026709108 152165.13 15779 0 -76497.849 0 -76497.849 -0.00019685275 152165.13 Loop time of 0.0521348 on 32 procs for 4 steps with 8640 atoms 63.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8493301 -76497.8493301 -76497.8493301 Force two-norm initial, final = 7.65051e-05 6.18777e-05 Force max component initial, final = 2.74734e-05 3.06742e-05 Final line search alpha, max atom move = 1 3.06742e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023156 | 0.032317 | 0.03625 | 2.5 | 61.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023012 | 0.0058857 | 0.013701 | 5.4 | 11.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.8708e-05 | 2.7418e-05 | 0.1 | 0.04 Other | | 0.01391 | | | 26.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.62 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 34 -76497.8493301062 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 35*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-35y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76316.818 0 -76316.818 1972.2283 100 0 -76464.306 0 -76464.306 -2681.4969 200 0 -76491.85 0 -76491.85 -3897.525 300 0 -76495.259 0 -76495.259 -23.530416 400 0 -76496.522 0 -76496.522 -125.06446 500 0 -76497.033 0 -76497.033 438.48912 600 0 -76497.086 0 -76497.086 532.57131 700 0 -76497.121 0 -76497.121 593.98109 800 0 -76497.148 0 -76497.148 622.48862 900 0 -76497.16 0 -76497.16 627.51471 1000 0 -76497.182 0 -76497.182 644.93796 1100 0 -76497.221 0 -76497.221 712.50293 1200 0 -76497.233 0 -76497.233 759.72236 1300 0 -76497.237 0 -76497.237 797.8027 1400 0 -76497.238 0 -76497.238 805.89259 1500 0 -76497.238 0 -76497.238 803.34495 1600 0 -76497.238 0 -76497.238 802.96988 1617 0 -76497.238 0 -76497.238 802.95035 Loop time of 22.0484 on 32 procs for 1617 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76316.8175558 -76497.2377749 -76497.2377749 Force two-norm initial, final = 104.563 9.88511e-05 Force max component initial, final = 9.23217 1.80443e-05 Final line search alpha, max atom move = 1 1.80443e-05 Iterations, force evaluations = 1617 5074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 17.929 | 20.119 | 58.3 | 81.32 Neigh | 0.0033157 | 0.0073733 | 0.0089529 | 2.2 | 0.03 Comm | 1.2995 | 3.2612 | 7.4469 | 119.7 | 14.79 Output | 0.0015769 | 0.0016237 | 0.00175 | 0.1 | 0.01 Modify | 0.0068705 | 0.010162 | 0.014228 | 1.8 | 0.05 Other | | 0.839 | | | 3.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.44 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34074.7 ave 39741 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090389 Ave neighs/atom = 126.202 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1617 0 -76497.238 0 -76497.238 802.95035 1618 0 -76497.238 0 -76497.238 802.95062 Loop time of 0.0269767 on 32 procs for 1 steps with 8640 atoms 47.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2377749 -76497.2377749 -76497.2377749 Force two-norm initial, final = 9.88511e-05 5.61677e-05 Force max component initial, final = 1.80443e-05 1.28173e-05 Final line search alpha, max atom move = 1 1.28173e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008142 | 0.011418 | 0.012707 | 1.5 | 42.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077701 | 0.0020514 | 0.0050721 | 3.3 | 7.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.5118e-06 | 1.7166e-05 | 0.1 | 0.02 Other | | 0.0135 | | | 50.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.5 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39735 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1618 0 -76497.238 0 -76497.238 802.95062 152119.73 1700 0 -76497.445 0 -76497.445 -0.62864569 152164.47 1800 0 -76497.445 0 -76497.445 0.19471102 152164.54 1900 0 -76497.445 0 -76497.445 -0.75067778 152164.89 2000 0 -76497.446 0 -76497.446 0.36129473 152164.86 2100 0 -76497.446 0 -76497.446 1.5763271 152164.88 2200 0 -76497.446 0 -76497.446 1.5500514 152164.77 2300 0 -76497.446 0 -76497.446 -0.40665359 152164.89 2400 0 -76497.446 0 -76497.446 0.14165044 152164.94 2500 0 -76497.446 0 -76497.446 -0.6634461 152165.01 2600 0 -76497.446 0 -76497.446 1.5060333 152164.88 2700 0 -76497.446 0 -76497.446 1.1797267 152164.94 2800 0 -76497.446 0 -76497.446 1.0927872 152165.1 2900 0 -76497.446 0 -76497.446 1.5934204 152164.99 3000 0 -76497.446 0 -76497.446 -0.11403825 152165.18 3100 0 -76497.446 0 -76497.446 1.8315727 152165.06 3200 0 -76497.446 0 -76497.446 -0.91328556 152165.29 3300 0 -76497.446 0 -76497.446 0.13164309 152165.17 3400 0 -76497.446 0 -76497.446 -0.35671115 152165.28 3500 0 -76497.446 0 -76497.446 0.87352165 152165.23 3600 0 -76497.446 0 -76497.446 0.65923022 152165.24 3700 0 -76497.446 0 -76497.446 0.63776694 152165.34 3800 0 -76497.446 0 -76497.446 0.099047541 152165.44 3900 0 -76497.447 0 -76497.447 1.5289456 152165.28 4000 0 -76497.447 0 -76497.447 -0.25514442 152165.28 4100 0 -76497.447 0 -76497.447 -0.062150187 152165.34 4200 0 -76497.447 0 -76497.447 -0.21262021 152165.33 4300 0 -76497.447 0 -76497.447 0.011627478 152165.3 4400 0 -76497.447 0 -76497.447 0.19926526 152165.32 4500 0 -76497.447 0 -76497.447 1.7418981 152165.26 4600 0 -76497.447 0 -76497.447 0.48715223 152165.4 4700 0 -76497.447 0 -76497.447 -0.12598076 152165.34 4800 0 -76497.447 0 -76497.447 -0.086111145 152165.35 4900 0 -76497.447 0 -76497.447 -0.27674559 152165.36 5000 0 -76497.447 0 -76497.447 -0.061613931 152165.37 5100 0 -76497.447 0 -76497.447 -0.79912996 152165.39 5200 0 -76497.447 0 -76497.447 2.076624 152165.24 5300 0 -76497.447 0 -76497.447 -0.063331724 152165.33 5400 0 -76497.447 0 -76497.447 -0.29135375 152165.38 5500 0 -76497.447 0 -76497.447 -0.080402398 152165.35 5600 0 -76497.447 0 -76497.447 -0.083857141 152165.34 5700 0 -76497.447 0 -76497.447 0.080342491 152165.34 5800 0 -76497.447 0 -76497.447 0.017889059 152165.35 5900 0 -76497.447 0 -76497.447 0.17997291 152165.34 6000 0 -76497.447 0 -76497.447 -0.35367112 152165.38 6100 0 -76497.447 0 -76497.447 -0.068228129 152165.36 6200 0 -76497.447 0 -76497.447 -0.022153514 152165.35 6300 0 -76497.447 0 -76497.447 -0.16687111 152165.36 6400 0 -76497.447 0 -76497.447 -0.0073087547 152165.36 6500 0 -76497.447 0 -76497.447 -0.010444572 152165.38 6600 0 -76497.447 0 -76497.447 0.18410741 152165.39 6700 0 -76497.447 0 -76497.447 -0.32806989 152165.45 6800 0 -76497.447 0 -76497.447 -0.0013510165 152165.44 6900 0 -76497.447 0 -76497.447 0.18211624 152165.42 7000 0 -76497.447 0 -76497.447 0.48016055 152165.4 7100 0 -76497.447 0 -76497.447 -0.23852237 152165.44 7200 0 -76497.447 0 -76497.447 -0.37926363 152165.43 7300 0 -76497.447 0 -76497.447 0.14899121 152165.38 7400 0 -76497.447 0 -76497.447 0.026783007 152165.38 7500 0 -76497.447 0 -76497.447 0.091805363 152165.37 7600 0 -76497.447 0 -76497.447 0.11995746 152165.36 7700 0 -76497.447 0 -76497.447 -0.028784829 152165.35 7800 0 -76497.447 0 -76497.447 -0.070567208 152165.35 7900 0 -76497.447 0 -76497.447 0.018101913 152165.35 8000 0 -76497.447 0 -76497.447 0.018289844 152165.35 8100 0 -76497.447 0 -76497.447 0.19767888 152165.36 8200 0 -76497.447 0 -76497.447 0.072343467 152165.38 8300 0 -76497.447 0 -76497.447 0.050457097 152165.39 8400 0 -76497.447 0 -76497.447 -0.062256067 152165.39 8500 0 -76497.447 0 -76497.447 -0.012733036 152165.39 8600 0 -76497.447 0 -76497.447 -0.13401358 152165.39 8700 0 -76497.447 0 -76497.447 -0.0016746666 152165.38 8800 0 -76497.447 0 -76497.447 -0.22364068 152165.37 8900 0 -76497.447 0 -76497.447 -0.0042824763 152165.38 9000 0 -76497.447 0 -76497.447 -0.082936848 152165.38 9100 0 -76497.447 0 -76497.447 0.023578434 152165.36 9200 0 -76497.447 0 -76497.447 0.0088734326 152165.37 9300 0 -76497.447 0 -76497.447 0.044372159 152165.38 9400 0 -76497.447 0 -76497.447 -0.050057551 152165.39 9500 0 -76497.447 0 -76497.447 0.024055452 152165.39 9600 0 -76497.447 0 -76497.447 -0.017193827 152165.39 9700 0 -76497.447 0 -76497.447 0.14437787 152165.35 9800 0 -76497.447 0 -76497.447 -0.11469355 152165.36 9900 0 -76497.447 0 -76497.447 -0.013845411 152165.34 10000 0 -76497.447 0 -76497.447 -0.016772037 152165.35 10100 0 -76497.447 0 -76497.447 0.075747553 152165.37 10200 0 -76497.447 0 -76497.447 0.026151439 152165.37 10300 0 -76497.447 0 -76497.447 -0.0055609979 152165.37 10400 0 -76497.447 0 -76497.447 0.03100569 152165.37 10500 0 -76497.447 0 -76497.447 -0.004755699 152165.37 10600 0 -76497.447 0 -76497.447 -0.012794369 152165.37 10700 0 -76497.447 0 -76497.447 -0.0088508425 152165.37 10800 0 -76497.447 0 -76497.447 -0.056844213 152165.37 10900 0 -76497.447 0 -76497.447 0.0012116652 152165.37 11000 0 -76497.447 0 -76497.447 0.010315289 152165.37 11100 0 -76497.447 0 -76497.447 0.018640062 152165.37 11200 0 -76497.447 0 -76497.447 0.013295206 152165.37 11300 0 -76497.447 0 -76497.447 -0.00066379292 152165.37 11400 0 -76497.447 0 -76497.447 0.0029461605 152165.37 11500 0 -76497.447 0 -76497.447 0.0082402318 152165.37 11600 0 -76497.447 0 -76497.447 -0.0098377802 152165.37 11700 0 -76497.447 0 -76497.447 -0.075247749 152165.37 11800 0 -76497.447 0 -76497.447 -0.018440468 152165.37 11900 0 -76497.447 0 -76497.447 0.00049248734 152165.37 12000 0 -76497.447 0 -76497.447 -0.0040032735 152165.37 12100 0 -76497.447 0 -76497.447 -0.0043506862 152165.37 12200 0 -76497.447 0 -76497.447 -0.019287688 152165.37 12300 0 -76497.447 0 -76497.447 -0.021395272 152165.37 12400 0 -76497.447 0 -76497.447 0.023785979 152165.37 12500 0 -76497.447 0 -76497.447 -0.0074514498 152165.37 12600 0 -76497.447 0 -76497.447 -0.0015962283 152165.37 12700 0 -76497.447 0 -76497.447 -0.028044664 152165.37 12800 0 -76497.447 0 -76497.447 0.010923566 152165.37 12900 0 -76497.447 0 -76497.447 -0.01879098 152165.37 13000 0 -76497.447 0 -76497.447 -0.0066939096 152165.37 13100 0 -76497.447 0 -76497.447 -0.032288253 152165.37 13200 0 -76497.447 0 -76497.447 0.00074045556 152165.37 13300 0 -76497.447 0 -76497.447 -0.00027501152 152165.37 13400 0 -76497.447 0 -76497.447 0.014467826 152165.37 13500 0 -76497.447 0 -76497.447 0.023355472 152165.37 13600 0 -76497.447 0 -76497.447 0.0077322476 152165.37 13700 0 -76497.447 0 -76497.447 0.028557762 152165.37 13800 0 -76497.447 0 -76497.447 0.021722245 152165.36 13900 0 -76497.447 0 -76497.447 -0.033303882 152165.37 14000 0 -76497.447 0 -76497.447 0.072552024 152165.36 14100 0 -76497.447 0 -76497.447 -0.00087182542 152165.37 14200 0 -76497.447 0 -76497.447 0.030314065 152165.37 14300 0 -76497.447 0 -76497.447 0.039329694 152165.37 14400 0 -76497.447 0 -76497.447 0.028140232 152165.37 14500 0 -76497.447 0 -76497.447 0.0011306999 152165.37 14600 0 -76497.447 0 -76497.447 -0.009345472 152165.37 14700 0 -76497.447 0 -76497.447 -0.0049035457 152165.37 14800 0 -76497.447 0 -76497.447 -0.0065989385 152165.37 14900 0 -76497.447 0 -76497.447 -0.0002650062 152165.37 15000 0 -76497.447 0 -76497.447 -0.0075335398 152165.37 15100 0 -76497.447 0 -76497.447 -0.0017916565 152165.37 15184 0 -76497.447 0 -76497.447 -6.6152719e-05 152165.37 Loop time of 130.674 on 32 procs for 13566 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2377749 -76497.4470596 -76497.4470596 Force two-norm initial, final = 351.294 8.79832e-05 Force max component initial, final = 334.87 2.36636e-05 Final line search alpha, max atom move = 1 2.36636e-05 Iterations, force evaluations = 13566 27132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.895 | 96.911 | 107.42 | 113.9 | 74.16 Neigh | 3.6186 | 7.9021 | 9.3635 | 70.1 | 6.05 Comm | 7.9719 | 18.092 | 40.753 | 281.6 | 13.84 Output | 0.01318 | 0.013377 | 0.014372 | 0.2 | 0.01 Modify | 0.035954 | 0.049746 | 0.062855 | 4.0 | 0.04 Other | | 7.706 | | | 5.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 4374 Dangerous builds = 2797 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15184 0 -76497.447 0 -76497.447 -6.6152719e-05 152165.37 15189 0 -76497.447 0 -76497.447 -0.00013523982 152165.37 Loop time of 0.062091 on 32 procs for 5 steps with 8640 atoms 67.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4470596 -76497.4470596 -76497.4470596 Force two-norm initial, final = 8.79895e-05 8.52234e-05 Force max component initial, final = 2.36887e-05 2.75532e-05 Final line search alpha, max atom move = 1 2.75532e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028158 | 0.03931 | 0.044182 | 2.7 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028493 | 0.0071253 | 0.016642 | 5.9 | 11.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 2.0035e-05 | 2.7657e-05 | 0.1 | 0.03 Other | | 0.01564 | | | 25.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39746 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 35 -76497.4470596306 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 36*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-36y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76335.441 0 -76335.441 1510.3776 100 0 -76455.122 0 -76455.122 -2201.1999 200 0 -76490.666 0 -76490.666 -3919.5077 300 0 -76494.06 0 -76494.06 179.71296 400 0 -76495.75 0 -76495.75 338.02011 500 0 -76496.643 0 -76496.643 565.56016 600 0 -76496.711 0 -76496.711 699.75672 700 0 -76496.72 0 -76496.72 719.84301 800 0 -76496.737 0 -76496.737 734.70931 900 0 -76496.745 0 -76496.745 739.82159 1000 0 -76496.754 0 -76496.754 747.05905 1100 0 -76496.761 0 -76496.761 748.84291 1200 0 -76496.767 0 -76496.767 751.25541 1300 0 -76496.778 0 -76496.778 753.14653 1400 0 -76496.789 0 -76496.789 768.5945 1500 0 -76496.793 0 -76496.793 777.06486 1600 0 -76496.795 0 -76496.795 784.0915 1700 0 -76496.799 0 -76496.799 801.8744 1800 0 -76496.802 0 -76496.802 798.68188 1900 0 -76496.803 0 -76496.803 804.58598 2000 0 -76496.804 0 -76496.804 806.10053 2100 0 -76496.805 0 -76496.805 814.45494 2200 0 -76496.805 0 -76496.805 814.72394 2300 0 -76496.805 0 -76496.805 815.01228 2400 0 -76496.805 0 -76496.805 815.12324 2500 0 -76496.805 0 -76496.805 814.71636 2600 0 -76496.805 0 -76496.805 814.73314 2700 0 -76496.805 0 -76496.805 814.68285 2800 0 -76496.805 0 -76496.805 815.28512 2900 0 -76496.805 0 -76496.805 814.74088 3000 0 -76496.805 0 -76496.805 814.75031 3100 0 -76496.805 0 -76496.805 814.72232 3200 0 -76496.805 0 -76496.805 814.74734 3300 0 -76496.805 0 -76496.805 814.79964 3400 0 -76496.805 0 -76496.805 814.50416 3500 0 -76496.805 0 -76496.805 814.48885 3600 0 -76496.805 0 -76496.805 814.43984 3700 0 -76496.805 0 -76496.805 814.49646 3800 0 -76496.805 0 -76496.805 814.50382 3900 0 -76496.805 0 -76496.805 814.45867 3989 0 -76496.805 0 -76496.805 814.45991 Loop time of 73.1894 on 32 procs for 3989 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76335.440781 -76496.8049047 -76496.8049047 Force two-norm initial, final = 89.8417 9.59832e-05 Force max component initial, final = 8.27938 1.25773e-05 Final line search alpha, max atom move = 1 1.25773e-05 Iterations, force evaluations = 3989 17080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.01 | 59.923 | 67.105 | 105.7 | 81.87 Neigh | 0.003309 | 0.0072907 | 0.0088098 | 2.2 | 0.01 Comm | 4.2651 | 10.797 | 24.904 | 223.6 | 14.75 Output | 0.0037515 | 0.0038587 | 0.0041215 | 0.1 | 0.01 Modify | 0.022511 | 0.033582 | 0.042328 | 3.0 | 0.05 Other | | 2.425 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2496.5 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34073.8 ave 39713 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090361 Ave neighs/atom = 126.199 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3989 0 -76496.805 0 -76496.805 814.45991 3990 0 -76496.805 0 -76496.805 814.4619 Loop time of 0.0255369 on 32 procs for 1 steps with 8640 atoms 52.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8049047 -76496.8049047 -76496.8049047 Force two-norm initial, final = 9.59832e-05 9.58273e-05 Force max component initial, final = 1.25773e-05 1.35745e-05 Final line search alpha, max atom move = 1 1.35745e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079269 | 0.011232 | 0.012537 | 1.5 | 43.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081086 | 0.0020399 | 0.0050676 | 3.3 | 7.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.7593e-06 | 8.1062e-06 | 0.1 | 0.02 Other | | 0.01226 | | | 48.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39750 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3990 0 -76496.805 0 -76496.805 814.4619 152119.73 4000 0 -76497.011 0 -76497.011 -2.4435629 152165.22 4100 0 -76497.013 0 -76497.013 -14.237893 152165.92 4200 0 -76497.014 0 -76497.014 -8.8147813 152165.51 4300 0 -76497.014 0 -76497.014 1.0264086 152165.04 4400 0 -76497.014 0 -76497.014 1.4920515 152165.06 4500 0 -76497.015 0 -76497.015 0.14380699 152165.37 4600 0 -76497.015 0 -76497.015 4.8492073 152165.08 4700 0 -76497.015 0 -76497.015 -0.79614465 152165.41 4800 0 -76497.015 0 -76497.015 -1.1342802 152165.45 4900 0 -76497.015 0 -76497.015 8.8954379 152165.03 5000 0 -76497.015 0 -76497.015 -0.11663519 152165.49 5100 0 -76497.015 0 -76497.015 -0.130467 152165.5 5200 0 -76497.015 0 -76497.015 -1.8560837 152165.86 5300 0 -76497.015 0 -76497.015 3.141727 152165.46 5400 0 -76497.015 0 -76497.015 1.0211139 152165.58 5500 0 -76497.015 0 -76497.015 0.86903902 152165.65 5600 0 -76497.015 0 -76497.015 -31.636249 152167.36 5700 0 -76497.016 0 -76497.016 0.48789498 152165.71 5800 0 -76497.016 0 -76497.016 -0.20128617 152165.73 5900 0 -76497.016 0 -76497.016 -0.012888954 152165.72 6000 0 -76497.016 0 -76497.016 -0.3537992 152165.74 6100 0 -76497.016 0 -76497.016 -6.4011166 152166.38 6200 0 -76497.016 0 -76497.016 0.12949986 152166.02 6300 0 -76497.016 0 -76497.016 0.27462781 152166.01 6400 0 -76497.016 0 -76497.016 1.8383143 152165.92 6500 0 -76497.016 0 -76497.016 0.024248245 152165.97 6600 0 -76497.016 0 -76497.016 -0.62309454 152166.01 6700 0 -76497.016 0 -76497.016 -0.050149912 152165.97 6800 0 -76497.016 0 -76497.016 -0.059478094 152165.94 6900 0 -76497.016 0 -76497.016 0.62681375 152165.91 7000 0 -76497.016 0 -76497.016 0.057695261 152165.94 7100 0 -76497.016 0 -76497.016 2.6822244 152165.8 7200 0 -76497.016 0 -76497.016 0.019896859 152165.93 7300 0 -76497.016 0 -76497.016 -0.016357954 152165.93 7400 0 -76497.016 0 -76497.016 0.44376434 152165.9 7500 0 -76497.016 0 -76497.016 0.040448003 152165.92 7600 0 -76497.016 0 -76497.016 -0.019924579 152165.92 7700 0 -76497.016 0 -76497.016 -0.10584306 152165.92 7800 0 -76497.016 0 -76497.016 0.052149077 152165.93 7900 0 -76497.016 0 -76497.016 0.89180578 152165.86 8000 0 -76497.016 0 -76497.016 0.01963703 152165.9 8071 0 -76460.332 0 -76460.332 -335.14861 152165.92 Loop time of 69.3168 on 32 procs for 4081 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.8049047 -76497.0160843 -76460.3320628 Force two-norm initial, final = 353.223 57.6589 Force max component initial, final = 337.192 41.8842 Final line search alpha, max atom move = 4.99468e-06 0.000209198 Iterations, force evaluations = 4081 13318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.241 | 48.348 | 52.825 | 65.0 | 69.75 Neigh | 3.615 | 7.8945 | 9.3524 | 70.1 | 11.39 Comm | 4.4103 | 9.3007 | 20.415 | 191.7 | 13.42 Output | 0.0040834 | 0.0041542 | 0.0044799 | 0.1 | 0.01 Modify | 0.018077 | 0.023926 | 0.030868 | 2.6 | 0.03 Other | | 3.745 | | | 5.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2496.5 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34058.1 ave 39750 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089858 Ave neighs/atom = 126.141 Neighbor list builds = 4368 Dangerous builds = 3408 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8071 0 -76497.016 0 -76497.016 -0.23063174 152165.92 8100 0 -76497.016 0 -76497.016 0.076374484 152165.9 8200 0 -76497.016 0 -76497.016 0.2215174 152165.89 8300 0 -76497.016 0 -76497.016 0.005554816 152165.9 8400 0 -76497.016 0 -76497.016 0.28941283 152165.89 8500 0 -76497.016 0 -76497.016 0.11555152 152165.89 8600 0 -76497.016 0 -76497.016 0.15861751 152165.88 8700 0 -76497.016 0 -76497.016 0.21208601 152165.88 8800 0 -76497.016 0 -76497.016 0.35152169 152165.87 8900 0 -76497.016 0 -76497.016 0.10104542 152165.88 9000 0 -76497.016 0 -76497.016 0.52662555 152165.86 9100 0 -76497.016 0 -76497.016 0.32348978 152165.86 9200 0 -76497.016 0 -76497.016 0.065298197 152165.87 9300 0 -76497.016 0 -76497.016 0.098597528 152165.87 9400 0 -76497.016 0 -76497.016 0.033667473 152165.87 9500 0 -76497.016 0 -76497.016 0.075728959 152165.87 9600 0 -76497.016 0 -76497.016 0.32735745 152165.85 9700 0 -76497.016 0 -76497.016 0.3049952 152165.85 9800 0 -76497.016 0 -76497.016 0.032480346 152165.86 9900 0 -76497.016 0 -76497.016 0.17290651 152165.85 10000 0 -76497.016 0 -76497.016 0.11353186 152165.85 10100 0 -76497.016 0 -76497.016 0.18791484 152165.85 10200 0 -76497.016 0 -76497.016 0.12005583 152165.85 10300 0 -76497.016 0 -76497.016 0.073727638 152165.85 10400 0 -76497.016 0 -76497.016 0.10490621 152165.85 10500 0 -76497.016 0 -76497.016 0.056194892 152165.86 10600 0 -76497.016 0 -76497.016 0.1403695 152165.85 10700 0 -76497.016 0 -76497.016 0.060765297 152165.85 10800 0 -76497.016 0 -76497.016 0.1553705 152165.85 10900 0 -76497.016 0 -76497.016 0.025750286 152165.85 11000 0 -76497.016 0 -76497.016 0.063575628 152165.85 11100 0 -76497.016 0 -76497.016 0.13433947 152165.85 11200 0 -76497.016 0 -76497.016 0.21918596 152165.84 11300 0 -76497.016 0 -76497.016 0.081689002 152165.85 11400 0 -76497.016 0 -76497.016 0.10524399 152165.85 11500 0 -76497.016 0 -76497.016 0.1175603 152165.85 11600 0 -76497.016 0 -76497.016 0.10525822 152165.85 11700 0 -76497.016 0 -76497.016 0.14005088 152165.84 11800 0 -76497.016 0 -76497.016 0.047254191 152165.85 11900 0 -76497.016 0 -76497.016 0.10502489 152165.85 12000 0 -76497.016 0 -76497.016 0.16877351 152165.84 12100 0 -76497.016 0 -76497.016 0.067224594 152165.85 12200 0 -76497.016 0 -76497.016 0.069899967 152165.85 12300 0 -76497.016 0 -76497.016 0.12578114 152165.84 12400 0 -76497.016 0 -76497.016 0.1639239 152165.84 12500 0 -76497.016 0 -76497.016 0.11364083 152165.84 12600 0 -76497.016 0 -76497.016 0.030429697 152165.85 12700 0 -76497.016 0 -76497.016 0.27135069 152165.83 12800 0 -76497.016 0 -76497.016 0.056052596 152165.84 12900 0 -76497.016 0 -76497.016 0.20776506 152165.84 13000 0 -76497.016 0 -76497.016 0.067588806 152165.84 13100 0 -76497.016 0 -76497.016 0.040101476 152165.84 13200 0 -76497.016 0 -76497.016 0.11839443 152165.84 13300 0 -76497.016 0 -76497.016 0.15355332 152165.84 13400 0 -76497.016 0 -76497.016 0.11711922 152165.84 13500 0 -76497.016 0 -76497.016 0.1847275 152165.84 13600 0 -76497.016 0 -76497.016 0.10702199 152165.84 13700 0 -76497.016 0 -76497.016 0.084829305 152165.84 13800 0 -76497.016 0 -76497.016 0.15886169 152165.84 13900 0 -76497.016 0 -76497.016 0.078956754 152165.84 14000 0 -76497.016 0 -76497.016 0.2157581 152165.83 14100 0 -76497.016 0 -76497.016 0.24018064 152165.83 14200 0 -76497.016 0 -76497.016 0.14068913 152165.84 14300 0 -76497.016 0 -76497.016 0.07294749 152165.84 14400 0 -76497.016 0 -76497.016 0.098576139 152165.84 14500 0 -76497.016 0 -76497.016 0.036010721 152165.84 14600 0 -76497.016 0 -76497.016 0.020944146 152165.84 14700 0 -76497.016 0 -76497.016 0.13185537 152165.84 14800 0 -76497.016 0 -76497.016 0.39423695 152165.82 14900 0 -76497.016 0 -76497.016 0.03620858 152165.84 15000 0 -76497.016 0 -76497.016 0.065057309 152165.84 15100 0 -76497.016 0 -76497.016 0.21011818 152165.83 15200 0 -76497.016 0 -76497.016 0.08094475 152165.84 15300 0 -76497.016 0 -76497.016 0.34682032 152165.82 15400 0 -76497.016 0 -76497.016 0.10705935 152165.83 15500 0 -76497.016 0 -76497.016 0.044694512 152165.84 15600 0 -76497.016 0 -76497.016 0.063916751 152165.84 15700 0 -76497.016 0 -76497.016 0.040331574 152165.84 15800 0 -76497.016 0 -76497.016 0.038338577 152165.84 15900 0 -76497.016 0 -76497.016 0.049961831 152165.84 16000 0 -76497.016 0 -76497.016 0.075664897 152165.83 16100 0 -76497.016 0 -76497.016 0.090604679 152165.83 16200 0 -76497.016 0 -76497.016 0.11673034 152165.83 16300 0 -76497.016 0 -76497.016 0.028340615 152165.84 16400 0 -76497.016 0 -76497.016 0.11337442 152165.83 16500 0 -76497.016 0 -76497.016 0.2010457 152165.83 16600 0 -76497.016 0 -76497.016 0.051351424 152165.83 16700 0 -76497.016 0 -76497.016 0.094402231 152165.83 16800 0 -76497.016 0 -76497.016 0.037465623 152165.83 16900 0 -76497.016 0 -76497.016 0.13274097 152165.82 17000 0 -76497.016 0 -76497.016 0.066091821 152165.83 17100 0 -76497.016 0 -76497.016 0.092939181 152165.83 17200 0 -76497.016 0 -76497.016 0.15849315 152165.79 17300 0 -76497.016 0 -76497.016 0.11045113 152165.83 17400 0 -76497.016 0 -76497.016 -0.1438773 152165.84 17500 0 -76497.016 0 -76497.016 0.28840438 152165.82 17600 0 -76497.016 0 -76497.016 -0.01291084 152165.83 17700 0 -76497.016 0 -76497.016 0.0036824324 152165.84 17800 0 -76497.016 0 -76497.016 -0.047706188 152165.83 17900 0 -76497.016 0 -76497.016 -7.1922333 152166.21 18000 0 -76497.016 0 -76497.016 -0.0078235841 152165.83 18100 0 -76497.016 0 -76497.016 -0.0016718769 152165.83 18200 0 -76497.016 0 -76497.016 -0.029988292 152165.83 18300 0 -76497.016 0 -76497.016 -0.18999569 152165.84 18400 0 -76497.016 0 -76497.016 0.14081972 152165.82 18500 0 -76497.016 0 -76497.016 -0.17366744 152165.84 18600 0 -76497.016 0 -76497.016 -0.016542492 152165.83 18700 0 -76497.016 0 -76497.016 0.023216136 152165.83 18800 0 -76497.016 0 -76497.016 -0.21397883 152165.84 18900 0 -76497.016 0 -76497.016 -0.42526704 152165.85 19000 0 -76497.016 0 -76497.016 0.02655319 152165.83 19100 0 -76497.016 0 -76497.016 0.023987964 152165.83 19200 0 -76497.016 0 -76497.016 -0.059391714 152165.83 19300 0 -76497.016 0 -76497.016 -0.25887549 152165.84 19400 0 -76497.016 0 -76497.016 0.063171262 152165.82 19500 0 -76497.016 0 -76497.016 -0.029732494 152165.83 19600 0 -76497.016 0 -76497.016 0.044003635 152165.82 19700 0 -76497.016 0 -76497.016 0.099610553 152165.82 19800 0 -76497.016 0 -76497.016 0.069187499 152165.82 19900 0 -76497.016 0 -76497.016 3.2436514 152165.65 20000 0 -76497.016 0 -76497.016 0.067599684 152165.82 20100 0 -76497.016 0 -76497.016 0.58307584 152165.79 20200 0 -76497.016 0 -76497.016 0.14157223 152165.81 20300 0 -76497.016 0 -76497.016 0.40848491 152165.8 20400 0 -76497.016 0 -76497.016 0.10572772 152165.82 20500 0 -76497.016 0 -76497.016 0.11367913 152165.82 20600 0 -76497.016 0 -76497.016 0.38081484 152165.8 20700 0 -76497.016 0 -76497.016 0.2089602 152165.81 20800 0 -76497.016 0 -76497.016 0.272931 152165.81 20900 0 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152165.82 22800 0 -76497.016 0 -76497.016 0.13475884 152165.81 22900 0 -76497.016 0 -76497.016 0.12748725 152165.81 23000 0 -76497.016 0 -76497.016 0.056713495 152165.82 23100 0 -76497.016 0 -76497.016 0.059393863 152165.82 23200 0 -76497.016 0 -76497.016 0.41420735 152165.8 23300 0 -76497.016 0 -76497.016 0.046714485 152165.82 23400 0 -76497.016 0 -76497.016 0.100937 152165.82 23500 0 -76497.016 0 -76497.016 0.054442426 152165.82 23600 0 -76497.016 0 -76497.016 0.11272634 152165.82 23700 0 -76497.016 0 -76497.016 0.10991166 152165.82 23800 0 -76497.016 0 -76497.016 0.22864492 152165.81 23900 0 -76497.016 0 -76497.016 0.071474596 152165.82 24000 0 -76497.016 0 -76497.016 0.057905942 152165.82 24100 0 -76497.016 0 -76497.016 0.14368455 152165.81 24200 0 -76497.016 0 -76497.016 0.21880065 152165.81 24300 0 -76497.016 0 -76497.016 0.056939144 152165.82 24400 0 -76497.016 0 -76497.016 0.1059663 152165.82 24500 0 -76497.016 0 -76497.016 0.10639222 152165.82 24600 0 -76497.016 0 -76497.016 0.11631095 152165.81 24700 0 -76497.016 0 -76497.016 0.074403899 152165.82 24800 0 -76497.016 0 -76497.016 0.081920453 152165.82 24900 0 -76497.016 0 -76497.016 0.065887335 152165.82 25000 0 -76497.016 0 -76497.016 0.095963618 152165.82 25100 0 -76497.016 0 -76497.016 0.067008531 152165.82 25200 0 -76497.016 0 -76497.016 0.14447168 152165.81 25300 0 -76497.016 0 -76497.016 0.11239343 152165.81 25400 0 -76497.016 0 -76497.016 0.137345 152165.81 25500 0 -76497.016 0 -76497.016 0.13482903 152165.81 25600 0 -76497.016 0 -76497.016 0.20894135 152165.81 25700 0 -76497.016 0 -76497.016 0.13438119 152165.81 25800 0 -76497.016 0 -76497.016 0.063068025 152165.82 25900 0 -76497.016 0 -76497.016 0.17079164 152165.81 26000 0 -76497.016 0 -76497.016 0.058548507 152165.82 26100 0 -76497.016 0 -76497.016 0.11255068 152165.81 26200 0 -76497.016 0 -76497.016 0.077649555 152165.82 26300 0 -76497.016 0 -76497.016 0.064948425 152165.82 26400 0 -76497.016 0 -76497.016 0.43763184 152165.79 26500 0 -76497.016 0 -76497.016 0.17697046 152165.81 26600 0 -76497.016 0 -76497.016 0.14040758 152165.81 26700 0 -76497.016 0 -76497.016 0.6586218 152165.79 26800 0 -76497.016 0 -76497.016 0.17293257 152165.81 26900 0 -76497.016 0 -76497.016 0.080765592 152165.82 27000 0 -76497.016 0 -76497.016 0.092788459 152165.82 27100 0 -76497.016 0 -76497.016 0.11799665 152165.81 27200 0 -76497.016 0 -76497.016 0.17135205 152165.82 27300 0 -76497.016 0 -76497.016 0.088861965 152165.82 27400 0 -76497.016 0 -76497.016 0.055369094 152165.82 27500 0 -76497.016 0 -76497.016 0.095030125 152165.81 27600 0 -76497.016 0 -76497.016 0.083692226 152165.81 27700 0 -76497.016 0 -76497.016 0.29050535 152165.8 27800 0 -76497.016 0 -76497.016 0.067317225 152165.82 27900 0 -76497.016 0 -76497.016 0.094478774 152165.82 28000 0 -76497.016 0 -76497.016 0.13885251 152165.81 28100 0 -76497.016 0 -76497.016 0.067294004 152165.82 28200 0 -76497.016 0 -76497.016 0.059637961 152165.82 28300 0 -76497.016 0 -76497.016 0.074416507 152165.82 28400 0 -76497.016 0 -76497.016 0.55160114 152165.78 28500 0 -76497.016 0 -76497.016 0.1438831 152165.81 28600 0 -76497.016 0 -76497.016 0.06866765 152165.82 28700 0 -76497.016 0 -76497.016 0.12091212 152165.81 28800 0 -76497.016 0 -76497.016 0.2148952 152165.8 28900 0 -76497.016 0 -76497.016 0.11337676 152165.82 29000 0 -76497.016 0 -76497.016 0.071440699 152165.82 29100 0 -76497.016 0 -76497.016 0.082022879 152165.82 29200 0 -76497.016 0 -76497.016 0.31827848 152165.8 29300 0 -76497.016 0 -76497.016 0.11278086 152165.81 29400 0 -76497.016 0 -76497.016 0.077996876 152165.81 29500 0 -76497.016 0 -76497.016 0.20482691 152165.81 29600 0 -76497.016 0 -76497.016 0.10900182 152165.82 29700 0 -76497.016 0 -76497.016 -0.0056224556 152165.82 29800 0 -76497.016 0 -76497.016 -1.1432262 152165.87 29900 0 -76497.016 0 -76497.016 -0.010276348 152165.82 30000 0 -76497.016 0 -76497.016 -0.11149376 152165.83 30100 0 -76497.016 0 -76497.016 0.033671088 152165.82 30200 0 -76497.016 0 -76497.016 0.34648482 152165.81 30300 0 -76497.016 0 -76497.016 -0.031944693 152165.83 30400 0 -76497.016 0 -76497.016 -0.014447146 152165.82 30500 0 -76497.016 0 -76497.016 -0.2183043 152165.83 30600 0 -76497.016 0 -76497.016 0.0011776234 152165.82 30700 0 -76497.016 0 -76497.016 -0.32233742 152165.84 30800 0 -76497.016 0 -76497.016 -0.19449859 152165.83 30900 0 -76497.016 0 -76497.016 0.0059280675 152165.82 31000 0 -76497.016 0 -76497.016 0.042734947 152165.82 31100 0 -76497.016 0 -76497.016 -0.3104144 152165.84 31200 0 -76497.016 0 -76497.016 0.019610259 152165.82 31300 0 -76497.016 0 -76497.016 -0.010673503 152165.82 31400 0 -76497.016 0 -76497.016 -0.0087842167 152165.82 31500 0 -76497.016 0 -76497.016 0.028929617 152165.82 31600 0 -76497.016 0 -76497.016 0.028039714 152165.82 31700 0 -76497.016 0 -76497.016 -0.0083876716 152165.82 31800 0 -76497.016 0 -76497.016 0.064020427 152165.82 31900 0 -76497.016 0 -76497.016 0.12965867 152165.81 32000 0 -76497.016 0 -76497.016 -0.00035346605 152165.82 32100 0 -76497.016 0 -76497.016 -0.002814972 152165.82 32200 0 -76497.016 0 -76497.016 -0.030705034 152165.82 32300 0 -76497.016 0 -76497.016 -0.56198517 152165.85 32400 0 -76497.016 0 -76497.016 0.054882563 152165.82 32500 0 -76497.016 0 -76497.016 0.01179711 152165.82 32600 0 -76497.016 0 -76497.016 0.055161037 152165.82 32700 0 -76497.016 0 -76497.016 -0.021477114 152165.83 32800 0 -76497.016 0 -76497.016 -0.016587789 152165.83 32900 0 -76497.016 0 -76497.016 0.0038734956 152165.82 33000 0 -76497.016 0 -76497.016 -0.013555028 152165.82 33100 0 -76497.016 0 -76497.016 -0.076746709 152165.83 33200 0 -76497.016 0 -76497.016 -0.00015214054 152165.82 33300 0 -76497.016 0 -76497.016 -0.03501376 152165.82 33400 0 -76497.016 0 -76497.016 0.40122993 152165.8 33500 0 -76497.016 0 -76497.016 -0.11552963 152165.83 33600 0 -76497.016 0 -76497.016 -0.11528928 152165.83 33700 0 -76497.016 0 -76497.016 -0.2949282 152165.84 33800 0 -76497.016 0 -76497.016 -0.0052933667 152165.82 33900 0 -76497.016 0 -76497.016 -0.00079278847 152165.82 34000 0 -76497.016 0 -76497.016 -0.0037662781 152165.82 34100 0 -76497.016 0 -76497.016 0.0054123946 152165.82 34200 0 -76497.016 0 -76497.016 -0.19028063 152165.83 34300 0 -76497.016 0 -76497.016 0.0072567378 152165.82 34400 0 -76497.016 0 -76497.016 -0.028496862 152165.82 34500 0 -76497.016 0 -76497.016 0.2659773 152165.81 34600 0 -76497.016 0 -76497.016 -0.031071963 152165.82 34700 0 -76497.016 0 -76497.016 0.064570969 152165.82 34800 0 -76497.016 0 -76497.016 0.01427692 152165.82 34900 0 -76497.016 0 -76497.016 0.0033412163 152165.82 35000 0 -76497.016 0 -76497.016 0.11210892 152165.82 35100 0 -76497.016 0 -76497.016 -0.15734025 152165.83 35200 0 -76497.016 0 -76497.016 -0.11998389 152165.83 35300 0 -76497.016 0 -76497.016 0.023980397 152165.82 35400 0 -76497.016 0 -76497.016 -0.017609145 152165.82 35500 0 -76497.016 0 -76497.016 -0.035137919 152165.82 35600 0 -76497.016 0 -76497.016 -0.1330204 152165.83 35700 0 -76497.016 0 -76497.016 0.12110902 152165.82 35800 0 -76497.016 0 -76497.016 0.0043062244 152165.82 35900 0 -76497.016 0 -76497.016 -0.39623141 152165.84 36000 0 -76497.016 0 -76497.016 -0.046395637 152165.83 36100 0 -76497.016 0 -76497.016 -0.0039994985 152165.82 36200 0 -76497.016 0 -76497.016 0.067835181 152165.82 36300 0 -76497.016 0 -76497.016 -0.0012967059 152165.82 36400 0 -76497.016 0 -76497.016 -0.0043794075 152165.82 36500 0 -76497.016 0 -76497.016 -0.33749559 152165.84 36600 0 -76497.016 0 -76497.016 1.4733241 152165.78 36700 0 -76497.016 0 -76497.016 0.068719375 152165.82 36800 0 -76497.016 0 -76497.016 0.0032948559 152165.82 36900 0 -76497.016 0 -76497.016 0.030129367 152165.82 37000 0 -76497.016 0 -76497.016 0.00015944939 152165.82 37100 0 -76497.016 0 -76497.016 0.086921493 152165.82 37200 0 -76497.016 0 -76497.016 -0.012447644 152165.83 37300 0 -76497.016 0 -76497.016 0.0041391807 152165.82 37400 0 -76497.016 0 -76497.016 -0.041808272 152165.83 37500 0 -76497.016 0 -76497.016 -0.078287731 152165.83 37600 0 -76497.016 0 -76497.016 -0.0011840821 152165.82 37700 0 -76497.016 0 -76497.016 0.021569748 152165.82 37800 0 -76497.016 0 -76497.016 0.003627485 152165.82 37900 0 -76497.016 0 -76497.016 0.015850873 152165.82 38000 0 -76497.016 0 -76497.016 0.035574202 152165.82 38064 0 -76497.016 0 -76497.016 -0.010327157 152165.83 Loop time of 417.406 on 32 procs for 29993 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.0160843 -76497.0162793 -76497.0162793 Force two-norm initial, final = 0.0392736 0.00338922 Force max component initial, final = 0.0291546 0.00246344 Final line search alpha, max atom move = 0.000976562 2.4057e-06 Iterations, force evaluations = 29993 70519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.31 | 263.17 | 280.27 | 90.8 | 63.05 Neigh | 37.1 | 80.928 | 96.216 | 224.6 | 19.39 Comm | 27.249 | 53.245 | 112.39 | 427.0 | 12.76 Output | 0.02937 | 0.029797 | 0.032157 | 0.3 | 0.01 Modify | 0.094431 | 0.12929 | 0.16274 | 5.9 | 0.03 Other | | 19.9 | | | 4.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2496.5 ave 2932 max 1500 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39750 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 44792 Dangerous builds = 42415 print "GAMMA: $a $b ${ener}" GAMMA: 0 36 -76497.0162793426 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 37*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-37y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76351.042 0 -76351.042 1066.6179 100 0 -76435.888 0 -76435.888 748.79613 200 0 -76464.458 0 -76464.458 -1615.0329 300 0 -76490.468 0 -76490.468 -3248.0912 400 0 -76494.697 0 -76494.697 -1592.9309 500 0 -76495.4 0 -76495.4 -1004.5721 600 0 -76496.284 0 -76496.284 773.22334 700 0 -76496.295 0 -76496.295 813.70128 800 0 -76496.298 0 -76496.298 809.27239 900 0 -76496.304 0 -76496.304 813.80231 1000 0 -76496.308 0 -76496.308 815.85835 1100 0 -76496.311 0 -76496.311 815.22656 1200 0 -76496.313 0 -76496.313 816.32264 1300 0 -76496.316 0 -76496.316 814.76587 1400 0 -76496.317 0 -76496.317 813.38627 1500 0 -76496.327 0 -76496.327 809.431 1600 0 -76496.328 0 -76496.328 810.36672 1700 0 -76496.331 0 -76496.331 818.14611 1800 0 -76496.332 0 -76496.332 821.7853 1900 0 -76496.333 0 -76496.333 822.81612 2000 0 -76496.333 0 -76496.333 822.98656 2100 0 -76496.333 0 -76496.333 823.26491 2200 0 -76496.333 0 -76496.333 822.71901 2300 0 -76496.333 0 -76496.333 822.65921 2400 0 -76496.333 0 -76496.333 822.6509 2500 0 -76496.333 0 -76496.333 822.45092 2600 0 -76496.333 0 -76496.333 822.5282 2700 0 -76496.333 0 -76496.333 822.46072 2800 0 -76496.333 0 -76496.333 822.33965 2900 0 -76496.333 0 -76496.333 821.80928 3000 0 -76496.333 0 -76496.333 821.76628 3100 0 -76496.333 0 -76496.333 821.69987 3200 0 -76496.333 0 -76496.333 821.73962 3300 0 -76496.333 0 -76496.333 821.50882 3400 0 -76496.333 0 -76496.333 821.54362 3500 0 -76496.333 0 -76496.333 821.52796 3600 0 -76496.333 0 -76496.333 821.42254 3700 0 -76496.333 0 -76496.333 821.30958 3800 0 -76496.333 0 -76496.333 821.30187 3900 0 -76496.333 0 -76496.333 821.26843 4000 0 -76496.333 0 -76496.333 821.25251 4100 0 -76496.333 0 -76496.333 821.25297 4200 0 -76496.333 0 -76496.333 821.24979 4300 0 -76496.333 0 -76496.333 821.24805 4352 0 -76496.333 0 -76496.333 821.24793 Loop time of 75.843 on 32 procs for 4352 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76351.0419623 -76496.3332216 -76496.3332216 Force two-norm initial, final = 72.9125 9.9503e-05 Force max component initial, final = 6.93612 1.4375e-05 Final line search alpha, max atom move = 1 1.4375e-05 Iterations, force evaluations = 4352 17600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.696 | 61.952 | 69.332 | 106.8 | 81.68 Neigh | 0.0041711 | 0.0091826 | 0.010975 | 2.4 | 0.01 Comm | 4.9119 | 11.135 | 25.855 | 228.9 | 14.68 Output | 0.0042338 | 0.0043317 | 0.0046434 | 0.1 | 0.01 Modify | 0.023446 | 0.031933 | 0.04135 | 2.9 | 0.04 Other | | 2.711 | | | 3.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.12 ave 2932 max 1605 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.2 ave 39692 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090374 Ave neighs/atom = 126.201 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4352 0 -76496.333 0 -76496.333 821.24793 4354 0 -76496.333 0 -76496.333 821.24603 Loop time of 0.036254 on 32 procs for 2 steps with 8640 atoms 56.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3332216 -76496.3332216 -76496.3332216 Force two-norm initial, final = 9.9503e-05 6.57215e-05 Force max component initial, final = 1.4375e-05 1.06087e-05 Final line search alpha, max atom move = 1 1.06087e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013115 | 0.018269 | 0.020508 | 1.9 | 50.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012875 | 0.0032857 | 0.0078516 | 4.1 | 9.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 8.9929e-06 | 1.4305e-05 | 0.1 | 0.02 Other | | 0.01469 | | | 40.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2515.88 ave 2932 max 1600 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39710 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4354 0 -76496.333 0 -76496.333 821.24603 152119.73 4400 0 -76496.543 0 -76496.543 11.739232 152164.96 4500 0 -76496.544 0 -76496.544 -8.7509356 152166.08 4600 0 -76496.545 0 -76496.545 0.81202476 152165.5 4700 0 -76496.545 0 -76496.545 -36.403261 152167.59 4800 0 -76496.545 0 -76496.545 -1.1062484 152165.8 4900 0 -76496.546 0 -76496.546 -0.19576553 152165.73 5000 0 -76496.546 0 -76496.546 2.8607184 152165.58 5100 0 -76496.546 0 -76496.546 -0.3387226 152165.85 5200 0 -76496.546 0 -76496.546 -2.2664242 152166.17 5300 0 -76496.547 0 -76496.547 -0.072591381 152166.05 5400 0 -76496.547 0 -76496.547 -3.0356092 152166.28 5500 0 -76496.547 0 -76496.547 0.17212915 152166.09 5600 0 -76496.547 0 -76496.547 2.546569 152166.02 5700 0 -76496.547 0 -76496.547 -0.26027578 152166.27 5800 0 -76496.547 0 -76496.547 -0.77711744 152166.22 5900 0 -76496.547 0 -76496.547 -0.25718567 152166.21 6000 0 -76496.547 0 -76496.547 -1.5920782 152166.3 6100 0 -76496.547 0 -76496.547 -4.6218273 152166.5 6200 0 -76496.547 0 -76496.547 1.6455079 152166.17 6300 0 -76496.547 0 -76496.547 0.047762976 152166.14 6400 0 -76496.548 0 -76496.548 0.20006906 152166.58 6500 0 -76496.548 0 -76496.548 -0.1044584 152166.6 6600 0 -76496.548 0 -76496.548 8.1554557 152166.16 6700 0 -76496.548 0 -76496.548 0.013083206 152166.6 6800 0 -76496.548 0 -76496.548 2.6463817 152166.46 6900 0 -76496.548 0 -76496.548 -8.1710914 152167.04 7000 0 -76496.548 0 -76496.548 0.022683805 152166.61 7100 0 -76496.548 0 -76496.548 -0.12332313 152166.62 7200 0 -76496.549 0 -76496.549 0.10657016 152166.66 7300 0 -76496.549 0 -76496.549 -0.32828234 152166.68 7400 0 -76496.549 0 -76496.549 1.0072912 152166.61 7500 0 -76496.549 0 -76496.549 0.10212955 152166.66 7600 0 -76496.549 0 -76496.549 0.22462934 152166.66 7700 0 -76496.549 0 -76496.549 -1.4759107 152166.75 7800 0 -76496.549 0 -76496.549 -0.11754047 152166.68 7900 0 -76496.549 0 -76496.549 0.48967839 152166.65 8000 0 -76496.549 0 -76496.549 -0.15146049 152166.69 8100 0 -76496.549 0 -76496.549 -3.7853196 152166.92 8200 0 -76496.549 0 -76496.549 1.1903377 152166.63 8300 0 -76496.549 0 -76496.549 0.013264228 152166.7 8400 0 -76496.549 0 -76496.549 3.1250948 152166.62 8500 0 -76496.549 0 -76496.549 -0.48353229 152166.76 8600 0 -76496.549 0 -76496.549 -0.25465344 152166.76 8700 0 -76496.549 0 -76496.549 -0.053191242 152166.71 8800 0 -76496.549 0 -76496.549 0.094594163 152166.72 8900 0 -76496.549 0 -76496.549 -0.28793299 152166.74 9000 0 -76496.549 0 -76496.549 -2.4153464 152166.86 9100 0 -76496.549 0 -76496.549 -0.014493656 152166.73 9200 0 -76496.549 0 -76496.549 -0.033439143 152166.73 9300 0 -76496.549 0 -76496.549 0.0040595099 152166.73 9400 0 -76496.549 0 -76496.549 -1.0416548 152166.78 9500 0 -76496.549 0 -76496.549 1.3747534 152166.67 9600 0 -76496.549 0 -76496.549 -0.11926692 152166.75 9700 0 -76496.549 0 -76496.549 -0.10417054 152166.75 9800 0 -76496.549 0 -76496.549 0.50932466 152166.73 9900 0 -76496.549 0 -76496.549 0.038391422 152166.75 10000 0 -76496.549 0 -76496.549 -1.6661056 152166.84 10100 0 -76496.549 0 -76496.549 0.055783125 152166.74 10200 0 -76496.549 0 -76496.549 0.45733552 152166.72 10300 0 -76496.549 0 -76496.549 0.51685884 152166.72 10400 0 -76496.549 0 -76496.549 1.0624228 152166.69 10500 0 -76496.549 0 -76496.549 0.030138781 152166.75 10600 0 -76496.549 0 -76496.549 -0.45430755 152166.77 10700 0 -76496.549 0 -76496.549 2.6734582 152166.6 10800 0 -76496.549 0 -76496.549 -0.13576414 152166.76 10900 0 -76496.549 0 -76496.549 -0.080635118 152166.76 11000 0 -76496.549 0 -76496.549 -0.70749639 152166.77 11100 0 -76496.549 0 -76496.549 -0.032718508 152166.75 11200 0 -76496.549 0 -76496.549 0.023362044 152166.75 11300 0 -76496.549 0 -76496.549 -0.42574086 152166.78 11400 0 -76496.549 0 -76496.549 -0.099047848 152166.76 11500 0 -76496.55 0 -76496.55 -0.28391665 152166.78 11600 0 -76496.55 0 -76496.55 -0.11502893 152166.76 11700 0 -76496.55 0 -76496.55 0.93237605 152166.71 11800 0 -76496.55 0 -76496.55 0.047742352 152166.76 11900 0 -76496.55 0 -76496.55 0.01574344 152166.77 12000 0 -76496.55 0 -76496.55 0.16253286 152166.76 12100 0 -76496.55 0 -76496.55 -0.007872449 152166.76 12200 0 -76496.55 0 -76496.55 -0.016236348 152166.76 12300 0 -76496.55 0 -76496.55 0.82953448 152166.72 12400 0 -76496.55 0 -76496.55 0.0293966 152166.76 12500 0 -76496.55 0 -76496.55 -0.029727583 152166.77 12600 0 -76496.55 0 -76496.55 0.30081517 152166.75 12700 0 -76496.55 0 -76496.55 -0.16793549 152166.77 12800 0 -76496.55 0 -76496.55 0.74716942 152166.72 12900 0 -76496.55 0 -76496.55 -0.161988 152166.78 13000 0 -76496.55 0 -76496.55 0.014182859 152166.77 13100 0 -76496.55 0 -76496.55 0.0066065104 152166.77 13200 0 -76496.55 0 -76496.55 -0.15870646 152166.78 13300 0 -76496.55 0 -76496.55 0.017109704 152166.77 13400 0 -76496.55 0 -76496.55 0.13953288 152166.76 13500 0 -76496.55 0 -76496.55 0.37924062 152166.75 13600 0 -76496.55 0 -76496.55 -0.030611161 152166.77 13700 0 -76496.55 0 -76496.55 0.17768086 152166.76 13800 0 -76496.55 0 -76496.55 -0.082156063 152166.78 13900 0 -76496.55 0 -76496.55 0.042506918 152166.77 14000 0 -76496.55 0 -76496.55 -0.22044406 152166.78 14100 0 -76496.55 0 -76496.55 0.68626879 152166.73 14200 0 -76496.55 0 -76496.55 0.12510936 152166.76 14300 0 -76496.55 0 -76496.55 -0.085608211 152166.78 14400 0 -76496.55 0 -76496.55 -0.13145991 152166.78 14500 0 -76496.55 0 -76496.55 0.15301525 152166.76 14600 0 -76496.55 0 -76496.55 -0.025536118 152166.77 14700 0 -76496.55 0 -76496.55 -0.015299107 152166.78 14800 0 -76496.55 0 -76496.55 -0.064486094 152166.78 14900 0 -76496.55 0 -76496.55 -0.13545601 152166.79 15000 0 -76496.55 0 -76496.55 0.0061310497 152166.78 15100 0 -76496.55 0 -76496.55 -2.8893753 152166.94 15200 0 -76496.55 0 -76496.55 -0.024977333 152166.78 15300 0 -76496.55 0 -76496.55 -0.064561577 152166.79 15400 0 -76496.55 0 -76496.55 0.037148171 152166.79 15500 0 -76496.55 0 -76496.55 0.014171398 152166.79 15600 0 -76496.55 0 -76496.55 -0.32787968 152166.81 15700 0 -76496.55 0 -76496.55 -0.017550154 152166.79 15800 0 -76496.55 0 -76496.55 -0.23912942 152166.81 15900 0 -76496.55 0 -76496.55 0.62842822 152166.75 16000 0 -76496.55 0 -76496.55 -0.0075583203 152166.79 16100 0 -76496.55 0 -76496.55 0.23945591 152166.78 16200 0 -76496.55 0 -76496.55 0.017307432 152166.79 16300 0 -76496.55 0 -76496.55 -0.030044528 152166.79 16400 0 -76496.55 0 -76496.55 -0.037155193 152166.79 16500 0 -76496.55 0 -76496.55 -0.027446999 152166.79 16600 0 -76496.55 0 -76496.55 0.13667745 152166.77 16700 0 -76496.55 0 -76496.55 0.028704641 152166.8 16800 0 -76496.55 0 -76496.55 0.02711703 152166.8 16900 0 -76496.55 0 -76496.55 0.033364593 152166.8 17000 0 -76496.55 0 -76496.55 0.33150164 152166.79 17100 0 -76496.55 0 -76496.55 0.12395734 152166.8 17200 0 -76496.55 0 -76496.55 0.28639644 152166.79 17300 0 -76496.55 0 -76496.55 0.010350678 152166.8 17400 0 -76496.55 0 -76496.55 3.5990656e-05 152166.8 17500 0 -76496.55 0 -76496.55 -0.10651607 152166.81 17600 0 -76496.55 0 -76496.55 0.023617597 152166.8 17700 0 -76496.55 0 -76496.55 0.014381802 152166.81 17800 0 -76496.55 0 -76496.55 -0.02030575 152166.81 17900 0 -76496.55 0 -76496.55 0.019139688 152166.81 18000 0 -76496.55 0 -76496.55 -0.011519548 152166.84 18091 0 -76496.55 0 -76496.55 0.020263261 152166.84 Loop time of 226.299 on 32 procs for 13737 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.3332216 -76496.5499341 -76496.5499341 Force two-norm initial, final = 355.216 0.0198016 Force max component initial, final = 339.243 0.0166365 Final line search alpha, max atom move = 5.68079e-05 9.45084e-07 Iterations, force evaluations = 13737 44228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.62 | 160.24 | 175.22 | 121.7 | 70.81 Neigh | 11.017 | 23.968 | 28.089 | 121.9 | 10.59 Comm | 14.177 | 30.398 | 67.793 | 358.2 | 13.43 Output | 0.013259 | 0.013526 | 0.01465 | 0.2 | 0.01 Modify | 0.060529 | 0.079088 | 0.10676 | 5.1 | 0.03 Other | | 11.6 | | | 5.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.38 ave 2932 max 1595 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 13253 Dangerous builds = 10233 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18091 0 -76496.55 0 -76496.55 0.020263261 152166.84 18100 0 -76496.55 0 -76496.55 0.0014179897 152166.84 18200 0 -76496.55 0 -76496.55 0.042813587 152166.84 18300 0 -76496.55 0 -76496.55 -0.0061982973 152166.84 18314 0 -76496.55 0 -76496.55 0.006101727 152166.84 Loop time of 2.85392 on 32 procs for 223 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.5499341 -76496.5499342 -76496.5499342 Force two-norm initial, final = 0.0197922 0.00419867 Force max component initial, final = 0.0166264 0.00385034 Final line search alpha, max atom move = 0.000505153 1.94501e-06 Iterations, force evaluations = 223 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6185 | 2.0431 | 2.2422 | 15.0 | 71.59 Neigh | 0.10462 | 0.2279 | 0.26668 | 11.9 | 7.99 Comm | 0.17131 | 0.37893 | 0.85389 | 40.8 | 13.28 Output | 0.00030303 | 0.00032245 | 0.00034499 | 0.1 | 0.01 Modify | 0.00082612 | 0.0010615 | 0.0013392 | 0.5 | 0.04 Other | | 0.2026 | | | 7.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.38 ave 2932 max 1595 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 126 Dangerous builds = 85 print "GAMMA: $a $b ${ener}" GAMMA: 0 37 -76496.549934176 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 38*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-38y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76362.882 0 -76362.882 604.53392 100 0 -76435.88 0 -76435.88 415.24922 200 0 -76452.301 0 -76452.301 -497.74282 300 0 -76487.452 0 -76487.452 -3105.9412 400 0 -76493.181 0 -76493.181 -2292.029 500 0 -76494.254 0 -76494.254 -1774.1395 600 0 -76495.035 0 -76495.035 -983.27094 700 0 -76495.804 0 -76495.804 657.77121 800 0 -76495.827 0 -76495.827 869.22636 900 0 -76495.83 0 -76495.83 865.3935 1000 0 -76495.83 0 -76495.83 862.14356 1100 0 -76495.83 0 -76495.83 853.8458 1200 0 -76495.83 0 -76495.83 855.56269 1300 0 -76495.831 0 -76495.831 847.32165 1400 0 -76495.831 0 -76495.831 846.20472 1500 0 -76495.831 0 -76495.831 847.08264 1600 0 -76495.831 0 -76495.831 848.18018 1700 0 -76495.831 0 -76495.831 848.97175 1800 0 -76495.831 0 -76495.831 850.06727 1900 0 -76495.831 0 -76495.831 849.94784 2000 0 -76495.831 0 -76495.831 849.62643 2100 0 -76495.831 0 -76495.831 849.51922 2200 0 -76495.831 0 -76495.831 849.48278 2300 0 -76495.831 0 -76495.831 849.39021 2400 0 -76495.831 0 -76495.831 849.35561 2500 0 -76495.831 0 -76495.831 849.34727 2600 0 -76495.831 0 -76495.831 849.15757 2700 0 -76495.831 0 -76495.831 849.11799 2800 0 -76495.831 0 -76495.831 849.07811 2854 0 -76495.831 0 -76495.831 849.07046 Loop time of 34.9879 on 32 procs for 2854 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76362.8820618 -76495.8312433 -76495.8312433 Force two-norm initial, final = 55.9622 9.67997e-05 Force max component initial, final = 5.25723 1.54294e-05 Final line search alpha, max atom move = 1 1.54294e-05 Iterations, force evaluations = 2854 7993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.457 | 28.335 | 31.496 | 72.6 | 80.98 Neigh | 0.0033479 | 0.0074831 | 0.0089059 | 2.2 | 0.02 Comm | 2.3594 | 5.1454 | 11.775 | 153.1 | 14.71 Output | 0.0027316 | 0.0027974 | 0.0029929 | 0.1 | 0.01 Modify | 0.010958 | 0.016431 | 0.022387 | 2.4 | 0.05 Other | | 1.481 | | | 4.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2629.75 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.8 ave 39632 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090424 Ave neighs/atom = 126.206 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2854 0 -76495.831 0 -76495.831 849.07046 2855 0 -76495.831 0 -76495.831 849.06865 Loop time of 0.0271715 on 32 procs for 1 steps with 8640 atoms 52.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.8312433 -76495.8312433 -76495.8312433 Force two-norm initial, final = 9.67997e-05 9.67497e-05 Force max component initial, final = 1.54294e-05 1.89369e-05 Final line search alpha, max atom move = 1 1.89369e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080261 | 0.011289 | 0.012644 | 1.5 | 41.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080013 | 0.0020413 | 0.004986 | 3.3 | 7.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.3644e-06 | 7.1526e-06 | 0.1 | 0.02 Other | | 0.01384 | | | 50.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527.38 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077 ave 39709 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2855 0 -76495.831 0 -76495.831 849.06865 152119.73 2900 0 -76496.06 0 -76496.06 -4.3991441 152167.71 3000 0 -76496.061 0 -76496.061 -2.0271083 152166.87 3100 0 -76496.062 0 -76496.062 -6.9558972 152167.4 3200 0 -76496.062 0 -76496.062 -0.64763497 152166.92 3300 0 -76496.062 0 -76496.062 -6.0806161 152167.28 3400 0 -76496.063 0 -76496.063 1.6612891 152166.7 3500 0 -76496.063 0 -76496.063 0.69049927 152167.11 3600 0 -76496.063 0 -76496.063 -0.07215957 152167.22 3700 0 -76496.063 0 -76496.063 -2.7234599 152167.48 3800 0 -76496.063 0 -76496.063 0.27325913 152167.34 3900 0 -76496.064 0 -76496.064 -1.6576003 152167.52 4000 0 -76496.064 0 -76496.064 -0.085148228 152167.43 4100 0 -76496.064 0 -76496.064 1.9557314 152167.35 4200 0 -76496.065 0 -76496.065 -0.53900094 152167.97 4300 0 -76496.065 0 -76496.065 1.8488851 152167.81 4400 0 -76496.065 0 -76496.065 -0.023188876 152167.91 4500 0 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0.031042622 152170.73 6500 0 -76496.07 0 -76496.07 -1.6385581 152170.86 6600 0 -76496.07 0 -76496.07 0.094468051 152170.77 6700 0 -76496.07 0 -76496.07 1.9395863 152170.67 6800 0 -76496.07 0 -76496.07 -0.76376586 152170.85 6900 0 -76496.07 0 -76496.07 -0.7054716 152170.87 7000 0 -76496.07 0 -76496.07 0.10647719 152170.85 7100 0 -76496.07 0 -76496.07 -0.67957913 152170.93 7200 0 -76496.07 0 -76496.07 2.0258842 152170.79 7300 0 -76496.07 0 -76496.07 -0.5635725 152170.93 7400 0 -76496.07 0 -76496.07 -0.14051661 152170.93 7500 0 -76496.07 0 -76496.07 0.27111519 152170.91 7600 0 -76496.07 0 -76496.07 -0.27074723 152170.95 7700 0 -76496.07 0 -76496.07 -0.95074412 152170.99 7800 0 -76496.07 0 -76496.07 2.8611766 152170.8 7900 0 -76496.07 0 -76496.07 -0.89194554 152171.02 8000 0 -76496.07 0 -76496.07 -0.64434095 152171 8100 0 -76496.07 0 -76496.07 1.2748302 152170.91 8200 0 -76496.07 0 -76496.07 0.94697594 152170.95 8300 0 -76496.07 0 -76496.07 0.93066801 152170.95 8400 0 -76496.07 0 -76496.07 0.089909949 152171.01 8500 0 -76496.07 0 -76496.07 -0.085908137 152171.04 8600 0 -76496.07 0 -76496.07 1.8629635 152170.93 8700 0 -76496.07 0 -76496.07 -3.5403578 152171.24 8800 0 -76496.07 0 -76496.07 -0.2379123 152170.84 8900 0 -76496.071 0 -76496.071 -0.75458724 152170.61 9000 0 -76496.071 0 -76496.071 -1.0047193 152170.41 9100 0 -76496.071 0 -76496.071 0.30318794 152170.55 9200 0 -76496.071 0 -76496.071 -0.02231768 152170.9 9300 0 -76496.071 0 -76496.071 -0.92528514 152170.96 9400 0 -76496.071 0 -76496.071 -0.43173393 152170.86 9500 0 -76496.071 0 -76496.071 -0.054322206 152170.81 9600 0 -76496.071 0 -76496.071 0.30208381 152170.76 9700 0 -76496.071 0 -76496.071 0.23310517 152170.68 9800 0 -76496.071 0 -76496.071 -1.1135065 152170.74 9900 0 -76496.071 0 -76496.071 -0.1794867 152170.73 10000 0 -76496.071 0 -76496.071 -0.12467998 152170.81 10100 0 -76496.071 0 -76496.071 0.52858707 152170.82 10200 0 -76496.071 0 -76496.071 0.028326427 152170.88 10300 0 -76496.071 0 -76496.071 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25100 0 -76496.071 0 -76496.071 0.010794984 152171.17 25200 0 -76496.071 0 -76496.071 -0.027436236 152171.17 25300 0 -76496.071 0 -76496.071 0.0031503283 152171.17 25400 0 -76496.071 0 -76496.071 0.023703526 152171.17 25500 0 -76496.071 0 -76496.071 0.025128838 152171.16 25600 0 -76496.071 0 -76496.071 0.022664168 152171.16 25700 0 -76496.071 0 -76496.071 0.028998934 152171.16 25800 0 -76496.071 0 -76496.071 0.0057907004 152171.16 25900 0 -76496.071 0 -76496.071 -0.0017098879 152171.16 26000 0 -76496.071 0 -76496.071 -0.0089207808 152171.16 26100 0 -76496.071 0 -76496.071 -0.05217793 152171.16 26200 0 -76496.071 0 -76496.071 -0.007749316 152171.16 26300 0 -76496.071 0 -76496.071 -0.0045814291 152171.16 26400 0 -76496.071 0 -76496.071 0.015358379 152171.16 26500 0 -76496.071 0 -76496.071 -0.016887412 152171.17 26600 0 -76496.071 0 -76496.071 -0.010142515 152171.17 26700 0 -76496.071 0 -76496.071 0.01315018 152171.17 26800 0 -76496.071 0 -76496.071 0.013270988 152171.17 26900 0 -76496.071 0 -76496.071 -0.023147427 152171.18 27000 0 -76496.071 0 -76496.071 2.008637e-05 152171.18 27100 0 -76496.071 0 -76496.071 0.0077714454 152171.18 27200 0 -76496.071 0 -76496.071 -0.025278526 152171.18 27300 0 -76496.071 0 -76496.071 0.013292464 152171.18 27400 0 -76496.071 0 -76496.071 0.0037031204 152171.18 27500 0 -76496.071 0 -76496.071 -0.040628742 152171.18 27600 0 -76496.071 0 -76496.071 -0.035596326 152171.18 27700 0 -76496.071 0 -76496.071 -0.0089220676 152171.18 27800 0 -76496.071 0 -76496.071 -0.027282701 152171.19 27900 0 -76496.071 0 -76496.071 -0.013933854 152171.18 28000 0 -76496.071 0 -76496.071 -0.003363015 152171.18 28100 0 -76496.071 0 -76496.071 -0.037829649 152171.18 28200 0 -76496.071 0 -76496.071 -0.016736671 152171.18 28300 0 -76496.071 0 -76496.071 -0.0040146389 152171.18 28400 0 -76496.071 0 -76496.071 0.019535924 152171.18 28500 0 -76496.071 0 -76496.071 0.026512435 152171.18 28600 0 -76496.071 0 -76496.071 0.003938525 152171.18 28700 0 -76496.071 0 -76496.071 -0.0051674567 152171.18 28800 0 -76496.071 0 -76496.071 -0.087423822 152171.18 28900 0 -76496.071 0 -76496.071 -0.0045338961 152171.18 29000 0 -76496.071 0 -76496.071 -0.003104836 152171.18 29100 0 -76496.071 0 -76496.071 -0.0042567357 152171.18 29200 0 -76496.071 0 -76496.071 -0.001410182 152171.18 29300 0 -76496.071 0 -76496.071 -0.0016606261 152171.18 29400 0 -76496.071 0 -76496.071 -0.011410953 152171.18 29500 0 -76496.071 0 -76496.071 -0.0049556725 152171.18 29600 0 -76496.071 0 -76496.071 0.019374525 152171.17 29700 0 -76496.071 0 -76496.071 0.0011302528 152171.17 29800 0 -76496.071 0 -76496.071 -0.010763677 152171.17 29900 0 -76496.071 0 -76496.071 -0.0098025012 152171.17 30000 0 -76496.071 0 -76496.071 -0.00069951553 152171.17 30100 0 -76496.071 0 -76496.071 -0.00067093256 152171.17 30200 0 -76496.071 0 -76496.071 -0.0014960645 152171.17 30300 0 -76496.071 0 -76496.071 -0.0012271305 152171.17 30400 0 -76496.071 0 -76496.071 -0.0025884112 152171.17 30500 0 -76496.071 0 -76496.071 -0.0045166851 152171.18 30600 0 -76496.071 0 -76496.071 -0.0058131975 152171.18 30700 0 -76496.071 0 -76496.071 -0.0020306683 152171.18 30800 0 -76496.071 0 -76496.071 -0.0018052344 152171.18 30900 0 -76496.071 0 -76496.071 -0.00090332157 152171.18 31000 0 -76496.071 0 -76496.071 -0.0013628871 152171.18 31100 0 -76496.071 0 -76496.071 -0.0011630661 152171.18 31200 0 -76496.071 0 -76496.071 -0.004404462 152171.18 31300 0 -76496.071 0 -76496.071 -0.0019737766 152171.18 31400 0 -76496.071 0 -76496.071 -0.0044412222 152171.18 31500 0 -76496.071 0 -76496.071 -0.0016426694 152171.17 31600 0 -76496.071 0 -76496.071 -0.0001091808 152171.17 31700 0 -76496.071 0 -76496.071 -0.00027594998 152171.17 31800 0 -76496.071 0 -76496.071 -0.0060727159 152171.17 31900 0 -76496.071 0 -76496.071 -0.00091185367 152171.17 32000 0 -76496.071 0 -76496.071 -0.0073627308 152171.17 32100 0 -76496.071 0 -76496.071 -0.00048253326 152171.17 32200 0 -76496.071 0 -76496.071 0.0009669493 152171.17 32300 0 -76496.071 0 -76496.071 0.0015937635 152171.17 32400 0 -76496.071 0 -76496.071 -0.0032018828 152171.17 32500 0 -76496.071 0 -76496.071 -0.0079138339 152171.17 32600 0 -76496.071 0 -76496.071 -0.0060265845 152171.17 32700 0 -76496.071 0 -76496.071 -0.0076655402 152171.17 32800 0 -76496.071 0 -76496.071 -0.0058099472 152171.17 32855 0 -76496.071 0 -76496.071 -0.00091531572 152171.17 Loop time of 288.366 on 32 procs for 30000 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76495.8312433 -76496.0710595 -76496.0710595 Force two-norm initial, final = 370.147 0.000769792 Force max component initial, final = 353.049 0.000618322 Final line search alpha, max atom move = 1 0.000618322 Iterations, force evaluations = 30000 62487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.07 | 222.33 | 247.14 | 186.5 | 77.10 Neigh | 4.148 | 9.0022 | 10.559 | 74.7 | 3.12 Comm | 17.501 | 40.237 | 93.161 | 440.7 | 13.95 Output | 0.029505 | 0.02989 | 0.032135 | 0.3 | 0.01 Modify | 0.084833 | 0.11064 | 0.14562 | 5.8 | 0.04 Other | | 16.66 | | | 5.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2528.62 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39705 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 4980 Dangerous builds = 3482 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32855 0 -76496.071 0 -76496.071 -0.00091531572 152171.17 32900 0 -76496.071 0 -76496.071 -0.0014216169 152171.17 33000 0 -76496.071 0 -76496.071 -9.751897e-05 152171.17 33100 0 -76496.071 0 -76496.071 0.0131062 152171.17 33200 0 -76496.071 0 -76496.071 -0.0096019796 152171.17 33300 0 -76496.071 0 -76496.071 0.0067867068 152171.17 33400 0 -76496.071 0 -76496.071 -0.012434942 152171.17 33500 0 -76496.071 0 -76496.071 -0.010883181 152171.17 33600 0 -76496.071 0 -76496.071 -0.010143154 152171.17 33700 0 -76496.071 0 -76496.071 -0.0013588847 152171.17 33800 0 -76496.071 0 -76496.071 0.014695168 152171.17 33900 0 -76496.071 0 -76496.071 -0.0012627612 152171.17 34000 0 -76496.071 0 -76496.071 -0.0050587457 152171.17 34100 0 -76496.071 0 -76496.071 0.010894559 152171.17 34200 0 -76496.071 0 -76496.071 -0.0060921105 152171.18 34300 0 -76496.071 0 -76496.071 0.0008674757 152171.18 34400 0 -76496.071 0 -76496.071 0.002801195 152171.18 34500 0 -76496.071 0 -76496.071 -0.0060819962 152171.18 34600 0 -76496.071 0 -76496.071 0.0074298111 152171.18 34700 0 -76496.071 0 -76496.071 -0.011783824 152171.18 34800 0 -76496.071 0 -76496.071 0.0022363166 152171.18 34900 0 -76496.071 0 -76496.071 -0.0012354017 152171.18 35000 0 -76496.071 0 -76496.071 -0.00016939875 152171.18 35100 0 -76496.071 0 -76496.071 0.0011410604 152171.18 35200 0 -76496.071 0 -76496.071 -0.0023408034 152171.18 35300 0 -76496.071 0 -76496.071 0.00346307 152171.18 35400 0 -76496.071 0 -76496.071 -0.0048424346 152171.18 35500 0 -76496.071 0 -76496.071 0.0056908421 152171.18 35600 0 -76496.071 0 -76496.071 -0.0071799124 152171.18 35700 0 -76496.071 0 -76496.071 0.0066459115 152171.17 35800 0 -76496.071 0 -76496.071 -0.0053403361 152171.18 35900 0 -76496.071 0 -76496.071 0.00517498 152171.17 36000 0 -76496.071 0 -76496.071 -0.0030337009 152171.17 36100 0 -76496.071 0 -76496.071 0.0012238695 152171.17 36200 0 -76496.071 0 -76496.071 -0.00058196279 152171.17 36300 0 -76496.071 0 -76496.071 0.00080496177 152171.17 36400 0 -76496.071 0 -76496.071 -0.001359636 152171.17 36500 0 -76496.071 0 -76496.071 0.00077789659 152171.17 36600 0 -76496.071 0 -76496.071 -0.00044356956 152171.17 36700 0 -76496.071 0 -76496.071 0.00070033725 152171.17 36800 0 -76496.071 0 -76496.071 -0.0011299067 152171.17 36900 0 -76496.071 0 -76496.071 0.0004994315 152171.17 37000 0 -76496.071 0 -76496.071 -0.00027610884 152171.18 37100 0 -76496.071 0 -76496.071 0.00075827499 152171.18 37200 0 -76496.071 0 -76496.071 -0.00062254118 152171.18 37300 0 -76496.071 0 -76496.071 0.00028077987 152171.18 37400 0 -76496.071 0 -76496.071 -0.00079099449 152171.18 37500 0 -76496.071 0 -76496.071 0.00056436595 152171.18 37600 0 -76496.071 0 -76496.071 -0.00031411923 152171.18 37700 0 -76496.071 0 -76496.071 0.00079963508 152171.18 37720 0 -76496.071 0 -76496.071 -5.8594706e-05 152171.18 Loop time of 43.247 on 32 procs for 4865 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.0710595 -76496.0710595 -76496.0710595 Force two-norm initial, final = 0.000770332 9.77165e-05 Force max component initial, final = 0.000619032 6.5799e-05 Final line search alpha, max atom move = 1 6.5799e-05 Iterations, force evaluations = 4865 9730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.879 | 34.337 | 38.414 | 79.4 | 79.40 Neigh | 0.0033381 | 0.007196 | 0.0084219 | 2.1 | 0.02 Comm | 2.6019 | 6.1391 | 14.276 | 174.3 | 14.20 Output | 0.0047083 | 0.0048576 | 0.0052502 | 0.1 | 0.01 Modify | 0.012954 | 0.017116 | 0.022039 | 2.3 | 0.04 Other | | 2.742 | | | 6.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2528.62 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39705 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 4 Dangerous builds = 2 print "GAMMA: $a $b ${ener}" GAMMA: 0 38 -76496.0710595336 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 39*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 3.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-39y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.586 0 -76370.586 127.51028 100 0 -76435.593 0 -76435.593 -311.3865 200 0 -76436.756 0 -76436.756 1064.8591 300 0 -76466.558 0 -76466.558 -1824.3075 400 0 -76490.27 0 -76490.27 -3198.8915 500 0 -76493.884 0 -76493.884 -1435.9676 600 0 -76494.194 0 -76494.194 -1244.7618 700 0 -76494.52 0 -76494.52 -940.96777 800 0 -76495.32 0 -76495.32 761.63886 900 0 -76495.332 0 -76495.332 883.25073 1000 0 -76495.332 0 -76495.332 878.4965 1100 0 -76495.332 0 -76495.332 873.06383 1200 0 -76495.333 0 -76495.333 875.06478 1300 0 -76495.333 0 -76495.333 875.59043 1317 0 -76495.333 0 -76495.333 875.63111 Loop time of 10.8168 on 32 procs for 1317 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.5855594 -76495.3325018 -76495.3325018 Force two-norm initial, final = 42.0998 9.68085e-05 Force max component initial, final = 3.71591 2.14084e-05 Final line search alpha, max atom move = 1 2.14084e-05 Iterations, force evaluations = 1317 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3327 | 8.7564 | 9.6866 | 40.3 | 80.95 Neigh | 0.0033391 | 0.0073659 | 0.0087526 | 2.2 | 0.07 Comm | 0.82332 | 1.6413 | 3.6703 | 81.2 | 15.17 Output | 0.0012524 | 0.0012862 | 0.0013661 | 0.1 | 0.01 Modify | 0.0033801 | 0.0048663 | 0.0062678 | 1.1 | 0.04 Other | | 0.4056 | | | 3.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2634 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.6 ave 39665 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090418 Ave neighs/atom = 126.206 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1317 0 -76495.333 0 -76495.333 875.63111 1318 0 -76495.333 0 -76495.333 875.63122 Loop time of 0.0261866 on 32 procs for 1 steps with 8640 atoms 51.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.3325018 -76495.3325018 -76495.3325018 Force two-norm initial, final = 9.68085e-05 3.58058e-05 Force max component initial, final = 2.14084e-05 3.77167e-06 Final line search alpha, max atom move = 1 3.77167e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080428 | 0.011281 | 0.012666 | 1.5 | 43.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076294 | 0.0020335 | 0.0049644 | 3.3 | 7.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.5656e-06 | 9.7752e-06 | 0.1 | 0.02 Other | | 0.01287 | | | 49.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540.38 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39711 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1318 0 -76495.333 0 -76495.333 875.63122 152119.73 1400 0 -76495.576 0 -76495.576 0.026358573 152168.21 1500 0 -76495.576 0 -76495.576 0.047307435 152168.26 1600 0 -76495.576 0 -76495.576 0.064228011 152168.29 1700 0 -76495.577 0 -76495.577 -0.55430708 152169.01 1800 0 -76495.577 0 -76495.577 -0.71051993 152169.08 1900 0 -76495.577 0 -76495.577 0.984005 152169.08 2000 0 -76495.577 0 -76495.577 1.0387993 152169.34 2100 0 -76495.577 0 -76495.577 0.35802307 152169.51 2200 0 -76495.577 0 -76495.577 0.67411489 152169.53 2300 0 -76495.577 0 -76495.577 5.1577719 152169.32 2400 0 -76495.578 0 -76495.578 -3.3952262 152169.74 2500 0 -76495.579 0 -76495.579 -0.36869789 152169.54 2600 0 -76495.579 0 -76495.579 -0.20380985 152169.5 2700 0 -76495.579 0 -76495.579 0.84996951 152169.42 2800 0 -76495.579 0 -76495.579 0.26471374 152169.41 2900 0 -76495.579 0 -76495.579 0.095820003 152169.38 3000 0 -76495.579 0 -76495.579 -1.4281861 152169.47 3100 0 -76495.579 0 -76495.579 -0.420485 152169.45 3200 0 -76495.579 0 -76495.579 -0.12896791 152169.46 3300 0 -76495.579 0 -76495.579 -0.32961323 152169.46 3400 0 -76495.579 0 -76495.579 -0.22130983 152169.18 3500 0 -76495.579 0 -76495.579 0.80033084 152169.13 3600 0 -76495.579 0 -76495.579 1.4211824 152169.06 3700 0 -76495.579 0 -76495.579 -1.0637566 152169.24 3800 0 -76495.579 0 -76495.579 0.41463184 152169.23 3900 0 -76495.579 0 -76495.579 -0.09592757 152169.27 4000 0 -76495.579 0 -76495.579 -0.23938707 152169.31 4100 0 -76495.579 0 -76495.579 -14.056697 152170.31 4200 0 -76495.579 0 -76495.579 -0.93720923 152169.75 4300 0 -76495.58 0 -76495.58 -0.017421946 152169.7 4400 0 -76495.58 0 -76495.58 -0.011570001 152169.62 4500 0 -76495.58 0 -76495.58 -0.32978459 152169.64 4600 0 -76495.58 0 -76495.58 0.13598128 152169.6 4700 0 -76495.58 0 -76495.58 0.017414529 152169.55 4800 0 -76495.58 0 -76495.58 0.11200765 152169.54 4900 0 -76495.58 0 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0.19929497 152169.5 6900 0 -76495.58 0 -76495.58 0.052928476 152169.52 7000 0 -76495.58 0 -76495.58 -0.036526477 152169.53 7100 0 -76495.58 0 -76495.58 -0.029324358 152169.53 7200 0 -76495.58 0 -76495.58 -0.01684422 152169.53 7300 0 -76495.58 0 -76495.58 -0.029568443 152169.53 7400 0 -76495.58 0 -76495.58 -0.050283265 152169.53 7500 0 -76495.58 0 -76495.58 -0.063452925 152169.54 7600 0 -76495.58 0 -76495.58 -0.068543679 152169.53 7700 0 -76495.58 0 -76495.58 0.00093503419 152169.53 7800 0 -76495.58 0 -76495.58 0.077139766 152169.53 7900 0 -76495.58 0 -76495.58 -0.016047042 152169.54 8000 0 -76495.58 0 -76495.58 0.0087556509 152169.53 8100 0 -76495.58 0 -76495.58 0.0090779768 152169.53 8200 0 -76495.58 0 -76495.58 0.028944226 152169.53 8300 0 -76495.58 0 -76495.58 0.0025195395 152169.53 8400 0 -76495.58 0 -76495.58 0.065846917 152169.53 8500 0 -76495.58 0 -76495.58 -0.0014952973 152169.53 8600 0 -76495.58 0 -76495.58 -0.006973662 152169.53 8700 0 -76495.58 0 -76495.58 -0.0034649478 152169.52 8800 0 -76495.58 0 -76495.58 -0.17756562 152169.53 8900 0 -76495.58 0 -76495.58 -0.006766738 152169.51 9000 0 -76495.58 0 -76495.58 -0.0029076466 152169.51 9100 0 -76495.58 0 -76495.58 -0.016701047 152169.51 9200 0 -76495.58 0 -76495.58 -0.012198577 152169.52 9300 0 -76495.58 0 -76495.58 -0.010179636 152169.52 9400 0 -76495.58 0 -76495.58 -0.011816749 152169.52 9500 0 -76495.58 0 -76495.58 -0.013538583 152169.52 9600 0 -76495.58 0 -76495.58 -0.0066376694 152169.52 9700 0 -76495.58 0 -76495.58 -0.0060946205 152169.52 9800 0 -76495.58 0 -76495.58 -0.0046450395 152169.52 9900 0 -76495.58 0 -76495.58 -0.0057006794 152169.52 10000 0 -76495.58 0 -76495.58 -0.013229281 152169.52 10100 0 -76495.58 0 -76495.58 -0.018596019 152169.52 10200 0 -76495.58 0 -76495.58 -0.0096282581 152169.53 10300 0 -76495.58 0 -76495.58 -0.034404445 152169.53 10400 0 -76495.58 0 -76495.58 -0.017677885 152169.53 10500 0 -76495.58 0 -76495.58 -0.018563351 152169.53 10600 0 -76495.58 0 -76495.58 -0.015562389 152169.53 10700 0 -76495.58 0 -76495.58 -0.015730981 152169.53 10800 0 -76495.58 0 -76495.58 0.0052815413 152169.53 10900 0 -76495.58 0 -76495.58 -0.019555597 152169.53 11000 0 -76495.58 0 -76495.58 -0.0079258344 152169.53 11100 0 -76495.58 0 -76495.58 -0.047218811 152169.52 11200 0 -76495.58 0 -76495.58 0.0029772259 152169.52 11300 0 -76495.58 0 -76495.58 0.00039739741 152169.52 11400 0 -76495.58 0 -76495.58 -0.005907175 152169.52 11500 0 -76495.58 0 -76495.58 0.062056249 152169.51 11600 0 -76495.58 0 -76495.58 0.00069796179 152169.52 11700 0 -76495.58 0 -76495.58 0.00045640779 152169.52 11800 0 -76495.58 0 -76495.58 0.0077830764 152169.52 11900 0 -76495.58 0 -76495.58 -0.0071751553 152169.52 12000 0 -76495.58 0 -76495.58 -0.00079398199 152169.52 12100 0 -76495.58 0 -76495.58 0.011736435 152169.52 12200 0 -76495.58 0 -76495.58 0.0015880308 152169.52 12300 0 -76495.58 0 -76495.58 -0.00035625424 152169.52 12400 0 -76495.58 0 -76495.58 0.0016884956 152169.52 12500 0 -76495.58 0 -76495.58 0.00087208621 152169.52 12600 0 -76495.58 0 -76495.58 0.0018199849 152169.52 12700 0 -76495.58 0 -76495.58 0.014745997 152169.52 12800 0 -76495.58 0 -76495.58 -0.0025710812 152169.52 12900 0 -76495.58 0 -76495.58 0.0096144471 152169.52 13000 0 -76495.58 0 -76495.58 -0.007573119 152169.52 13100 0 -76495.58 0 -76495.58 -0.0069524348 152169.52 13200 0 -76495.58 0 -76495.58 -0.0026666827 152169.52 13300 0 -76495.58 0 -76495.58 0.012599714 152169.52 13400 0 -76495.58 0 -76495.58 0.025814951 152169.52 13500 0 -76495.58 0 -76495.58 0.011512559 152169.52 13600 0 -76495.58 0 -76495.58 -0.00023505442 152169.52 13700 0 -76495.58 0 -76495.58 0.00047664226 152169.52 13800 0 -76495.58 0 -76495.58 0.0065621777 152169.52 13900 0 -76495.58 0 -76495.58 0.0019639547 152169.52 14000 0 -76495.58 0 -76495.58 -0.0069995265 152169.52 14100 0 -76495.58 0 -76495.58 -0.0043644455 152169.52 14200 0 -76495.58 0 -76495.58 -8.2525723e-05 152169.52 14300 0 -76495.58 0 -76495.58 -0.0048188269 152169.52 14400 0 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16300 0 -76495.58 0 -76495.58 0.0030724141 152169.52 16400 0 -76495.58 0 -76495.58 0.0017806843 152169.52 16500 0 -76495.58 0 -76495.58 0.0028482017 152169.52 16600 0 -76495.58 0 -76495.58 0.0016826706 152169.52 16700 0 -76495.58 0 -76495.58 0.0016469623 152169.52 16800 0 -76495.58 0 -76495.58 0.0018994471 152169.52 16900 0 -76495.58 0 -76495.58 0.0017309758 152169.52 17000 0 -76495.58 0 -76495.58 0.0012203686 152169.52 17100 0 -76495.58 0 -76495.58 0.0015545013 152169.52 17200 0 -76495.58 0 -76495.58 0.0015136492 152169.52 17300 0 -76495.58 0 -76495.58 0.0018550181 152169.52 17400 0 -76495.58 0 -76495.58 0.0030754006 152169.52 17500 0 -76495.58 0 -76495.58 0.0039558865 152169.52 17600 0 -76495.58 0 -76495.58 0.0037314933 152169.51 17700 0 -76495.58 0 -76495.58 0.0032114336 152169.51 17800 0 -76495.58 0 -76495.58 0.0061395692 152169.51 17900 0 -76495.58 0 -76495.58 0.0046415498 152169.51 18000 0 -76495.58 0 -76495.58 0.0062774281 152169.51 18100 0 -76495.58 0 -76495.58 0.0087677216 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-76495.58 -0.11245553 152169.52 27479 0 -76495.58 0 -76495.58 -9.5853104e-05 152169.52 Loop time of 238.475 on 32 procs for 26161 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.3325018 -76495.5798528 -76495.5798528 Force two-norm initial, final = 380.356 9.18665e-05 Force max component initial, final = 363 1.52049e-05 Final line search alpha, max atom move = 1 1.52049e-05 Iterations, force evaluations = 26161 52322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.17 | 185.77 | 207.13 | 175.7 | 77.90 Neigh | 2.2927 | 4.9664 | 5.8194 | 55.4 | 2.08 Comm | 14.367 | 33.428 | 77.866 | 406.2 | 14.02 Output | 0.025569 | 0.025949 | 0.027771 | 0.3 | 0.01 Modify | 0.070402 | 0.092059 | 0.12308 | 5.5 | 0.04 Other | | 14.19 | | | 5.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2541.38 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 2746 Dangerous builds = 1803 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27479 0 -76495.58 0 -76495.58 -9.5853104e-05 152169.52 27500 0 -76495.58 0 -76495.58 -0.0002542026 152169.52 27600 0 -76495.58 0 -76495.58 -0.011259878 152169.52 27700 0 -76495.58 0 -76495.58 0.010623628 152169.52 27750 0 -76495.58 0 -76495.58 -8.8393182e-05 152169.52 Loop time of 2.41086 on 32 procs for 271 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.5798528 -76495.5798528 -76495.5798528 Force two-norm initial, final = 9.18691e-05 7.35044e-05 Force max component initial, final = 1.52225e-05 1.17438e-05 Final line search alpha, max atom move = 1 1.17438e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.9165 | 2.1457 | 18.7 | 79.50 Neigh | 0.001663 | 0.0035962 | 0.0042131 | 1.5 | 0.15 Comm | 0.13807 | 0.33814 | 0.79999 | 41.9 | 14.03 Output | 0.00028896 | 0.00030005 | 0.0003171 | 0.0 | 0.01 Modify | 0.00074959 | 0.00097127 | 0.0012927 | 0.5 | 0.04 Other | | 0.1513 | | | 6.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2541.38 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 2 Dangerous builds = 1 print "GAMMA: $a $b ${ener}" GAMMA: 0 39 -76495.5798527671 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 40*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-40y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.654 0 -76374.654 -189.86261 100 0 -76435.449 0 -76435.449 -219.13311 200 0 -76435.705 0 -76435.705 748.78134 300 0 -76446.552 0 -76446.552 -167.73895 400 0 -76483.855 0 -76483.855 -3334.328 500 0 -76492.485 0 -76492.485 -1796.0503 600 0 -76493.718 0 -76493.718 -1169.6487 700 0 -76494.094 0 -76494.094 -817.8987 800 0 -76494.793 0 -76494.793 749.1932 900 0 -76494.807 0 -76494.807 901.22206 1000 0 -76494.807 0 -76494.807 891.69626 1100 0 -76494.807 0 -76494.807 881.81241 1200 0 -76494.807 0 -76494.807 884.91069 1300 0 -76494.807 0 -76494.807 885.99819 1314 0 -76494.807 0 -76494.807 886.04433 Loop time of 11.0629 on 32 procs for 1314 steps with 8640 atoms 76.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.653862 -76494.8073551 -76494.8073551 Force two-norm initial, final = 34.8093 9.98585e-05 Force max component initial, final = 3.71591 2.21763e-05 Final line search alpha, max atom move = 1 2.21763e-05 Iterations, force evaluations = 1314 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3332 | 8.7771 | 9.9425 | 40.5 | 79.34 Neigh | 0.0033348 | 0.0073647 | 0.0087471 | 2.2 | 0.07 Comm | 0.64198 | 1.6756 | 3.7013 | 79.9 | 15.15 Output | 0.0012505 | 0.0012808 | 0.0013602 | 0.1 | 0.01 Modify | 0.003566 | 0.0049017 | 0.0063884 | 1.1 | 0.04 Other | | 0.5966 | | | 5.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2635.75 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39644 max 18008 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090491 Ave neighs/atom = 126.214 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1314 0 -76494.807 0 -76494.807 886.04433 1315 0 -76494.807 0 -76494.807 886.04444 Loop time of 0.0272782 on 32 procs for 1 steps with 8640 atoms 54.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.8073551 -76494.8073551 -76494.8073551 Force two-norm initial, final = 9.98585e-05 4.47364e-05 Force max component initial, final = 2.21763e-05 8.89649e-06 Final line search alpha, max atom move = 1 8.89649e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080268 | 0.011285 | 0.012663 | 1.5 | 41.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074935 | 0.0020352 | 0.0049746 | 3.3 | 7.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 5.8189e-06 | 8.3447e-06 | 0.1 | 0.02 Other | | 0.01395 | | | 51.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2549.25 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34079.2 ave 39709 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1315 0 -76494.807 0 -76494.807 886.04444 152119.73 1400 0 -76495.054 0 -76495.054 7.3332131 152168.25 1500 0 -76495.055 0 -76495.055 0.38499114 152168.85 1600 0 -76495.056 0 -76495.056 0.045217935 152168.91 1700 0 -76495.056 0 -76495.056 0.32807423 152169 1800 0 -76495.056 0 -76495.056 0.031703292 152169.05 1900 0 -76495.057 0 -76495.057 4.1357768 152169.48 2000 0 -76495.057 0 -76495.057 -1.7649235 152170.27 2100 0 -76495.057 0 -76495.057 0.47589227 152170.19 2200 0 -76495.057 0 -76495.057 0.38797623 152170.26 2300 0 -76495.057 0 -76495.057 -0.43610075 152170.41 2400 0 -76495.057 0 -76495.057 -4.2434489 152170.66 2500 0 -76495.057 0 -76495.057 0.57060969 152170.22 2600 0 -76495.057 0 -76495.057 -1.0802997 152170.35 2700 0 -76495.057 0 -76495.057 -1.5683224 152170.28 2800 0 -76495.057 0 -76495.057 -0.95708353 152169.82 2900 0 -76495.058 0 -76495.058 0.8750016 152169.68 3000 0 -76495.058 0 -76495.058 1.3775342 152169.63 3100 0 -76495.058 0 -76495.058 1.5861729 152169.65 3200 0 -76495.058 0 -76495.058 15.024191 152168.95 3300 0 -76495.058 0 -76495.058 -0.14888092 152169.84 3400 0 -76495.058 0 -76495.058 -0.30364461 152169.61 3500 0 -76495.058 0 -76495.058 0.02027079 152169.69 3600 0 -76495.058 0 -76495.058 0.048693398 152169.7 3700 0 -76495.058 0 -76495.058 -0.053940831 152169.72 3800 0 -76495.058 0 -76495.058 -0.50812448 152169.75 3900 0 -76495.058 0 -76495.058 -0.27339613 152169.77 4000 0 -76495.058 0 -76495.058 -0.56651996 152169.9 4100 0 -76495.058 0 -76495.058 -0.63619369 152170.07 4200 0 -76495.058 0 -76495.058 -0.16031076 152170.1 4300 0 -76495.058 0 -76495.058 -0.40382015 152170.16 4400 0 -76495.058 0 -76495.058 -0.21449137 152170.16 4500 0 -76495.058 0 -76495.058 -0.16544907 152170.17 4600 0 -76495.058 0 -76495.058 -0.24862016 152170.17 4700 0 -76495.058 0 -76495.058 -0.66695222 152170.15 4800 0 -76495.058 0 -76495.058 -1.5794658 152170.21 4900 0 -76495.058 0 -76495.058 -0.25973399 152170.17 5000 0 -76495.059 0 -76495.059 0.00030349616 152170.01 5100 0 -76495.059 0 -76495.059 -1.0426778 152170.09 5200 0 -76495.059 0 -76495.059 0.18798473 152169.96 5300 0 -76495.059 0 -76495.059 -0.7567576 152169.97 5400 0 -76495.059 0 -76495.059 -0.0029476234 152169.92 5500 0 -76495.059 0 -76495.059 0.26679619 152169.91 5600 0 -76495.059 0 -76495.059 -0.023565632 152169.92 5700 0 -76495.059 0 -76495.059 -1.7777536 152170.01 5800 0 -76495.059 0 -76495.059 0.44126517 152169.89 5900 0 -76495.059 0 -76495.059 -0.065179434 152169.91 6000 0 -76495.059 0 -76495.059 -0.019176979 152169.91 6100 0 -76495.059 0 -76495.059 -0.029275787 152169.93 6200 0 -76495.059 0 -76495.059 -0.0035166869 152169.92 6300 0 -76495.059 0 -76495.059 -0.013594766 152169.93 6400 0 -76495.059 0 -76495.059 -0.04957336 152169.93 6500 0 -76495.059 0 -76495.059 -0.051529338 152169.93 6600 0 -76495.059 0 -76495.059 0.021749993 152169.91 6700 0 -76495.059 0 -76495.059 0.079330982 152169.92 6800 0 -76495.059 0 -76495.059 -0.10669602 152169.92 6900 0 -76495.059 0 -76495.059 0.016386241 152169.92 7000 0 -76495.059 0 -76495.059 0.072400011 152169.91 7100 0 -76495.059 0 -76495.059 0.0092033238 152169.9 7200 0 -76495.059 0 -76495.059 -0.05014525 152169.9 7300 0 -76495.059 0 -76495.059 -0.071559049 152169.94 7400 0 -76495.059 0 -76495.059 -0.0040290918 152169.94 7500 0 -76495.059 0 -76495.059 0.0094446278 152169.93 7600 0 -76495.059 0 -76495.059 -0.03009323 152169.93 7700 0 -76495.059 0 -76495.059 -0.0081888212 152169.93 7800 0 -76495.059 0 -76495.059 -0.053794016 152169.92 7900 0 -76495.059 0 -76495.059 0.020463863 152169.91 8000 0 -76495.059 0 -76495.059 0.007752293 152169.9 8100 0 -76495.059 0 -76495.059 0.00079275772 152169.9 8200 0 -76495.059 0 -76495.059 -0.0067925975 152169.9 8300 0 -76495.059 0 -76495.059 -0.0034341146 152169.91 8400 0 -76495.059 0 -76495.059 0.018207857 152169.91 8500 0 -76495.059 0 -76495.059 0.0021037257 152169.91 8600 0 -76495.059 0 -76495.059 0.0080212576 152169.91 8700 0 -76495.059 0 -76495.059 -0.013506781 152169.91 8800 0 -76495.059 0 -76495.059 -0.01360298 152169.91 8900 0 -76495.059 0 -76495.059 -0.0067145574 152169.91 9000 0 -76495.059 0 -76495.059 -0.016391332 152169.91 9100 0 -76495.059 0 -76495.059 -0.013057658 152169.91 9200 0 -76495.059 0 -76495.059 -0.012488568 152169.91 9300 0 -76495.059 0 -76495.059 -0.022053359 152169.91 9400 0 -76495.059 0 -76495.059 -0.022804136 152169.92 9500 0 -76495.059 0 -76495.059 -0.0049747889 152169.92 9600 0 -76495.059 0 -76495.059 -0.0082741908 152169.92 9700 0 -76495.059 0 -76495.059 -0.020819943 152169.92 9800 0 -76495.059 0 -76495.059 -0.0095097218 152169.92 9900 0 -76495.059 0 -76495.059 -0.021704702 152169.92 10000 0 -76495.059 0 -76495.059 -0.017254677 152169.92 10100 0 -76495.059 0 -76495.059 -0.0048825138 152169.92 10200 0 -76495.059 0 -76495.059 -0.040221817 152169.93 10300 0 -76495.059 0 -76495.059 -0.026863729 152169.93 10400 0 -76495.059 0 -76495.059 -0.00074792511 152169.93 10500 0 -76495.059 0 -76495.059 -0.0048844508 152169.94 10600 0 -76495.059 0 -76495.059 0.045391754 152169.94 10700 0 -76495.059 0 -76495.059 0.04203689 152169.94 10800 0 -76495.059 0 -76495.059 -0.047498636 152169.95 10900 0 -76495.059 0 -76495.059 -0.051865685 152169.94 11000 0 -76495.059 0 -76495.059 0.0070610192 152169.93 11100 0 -76495.059 0 -76495.059 0.0042476704 152169.92 11200 0 -76495.059 0 -76495.059 -0.0058306108 152169.92 11300 0 -76495.059 0 -76495.059 0.040384449 152169.91 11400 0 -76495.059 0 -76495.059 -0.0010812698 152169.9 11500 0 -76495.059 0 -76495.059 -0.0006216373 152169.9 11600 0 -76495.059 0 -76495.059 0.010753651 152169.9 11700 0 -76495.059 0 -76495.059 -0.015376331 152169.9 11800 0 -76495.059 0 -76495.059 0.021792011 152169.9 11900 0 -76495.059 0 -76495.059 -0.0073434113 152169.9 12000 0 -76495.059 0 -76495.059 -0.013998462 152169.91 12100 0 -76495.059 0 -76495.059 -0.012391424 152169.91 12200 0 -76495.059 0 -76495.059 0.00035050008 152169.91 12237 0 -76495.059 0 -76495.059 -0.00013286241 152169.91 Loop time of 103.724 on 32 procs for 10922 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.8073551 -76495.0587993 -76495.0587993 Force two-norm initial, final = 383.63 6.99843e-05 Force max component initial, final = 366.323 1.60397e-05 Final line search alpha, max atom move = 1 1.60397e-05 Iterations, force evaluations = 10922 21844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.44 | 78.285 | 86.627 | 105.6 | 75.47 Neigh | 2.3571 | 5.1232 | 6.0002 | 56.4 | 4.94 Comm | 6.325 | 14.235 | 32.98 | 261.8 | 13.72 Output | 0.010833 | 0.010976 | 0.011832 | 0.2 | 0.01 Modify | 0.029467 | 0.038774 | 0.050217 | 3.4 | 0.04 Other | | 6.031 | | | 5.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2550.25 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 2832 Dangerous builds = 1875 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12237 0 -76495.059 0 -76495.059 -0.00013286241 152169.91 12241 0 -76495.059 0 -76495.059 -0.00011673706 152169.91 Loop time of 0.0525663 on 32 procs for 4 steps with 8640 atoms 65.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.0587993 -76495.0587993 -76495.0587993 Force two-norm initial, final = 6.99818e-05 6.85123e-05 Force max component initial, final = 1.60293e-05 1.23941e-05 Final line search alpha, max atom move = 1 1.23941e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02363 | 0.032699 | 0.036482 | 2.5 | 62.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023446 | 0.0057539 | 0.013838 | 5.6 | 10.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.7807e-05 | 2.5034e-05 | 0.1 | 0.03 Other | | 0.0141 | | | 26.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2550.25 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39712 max 18149 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 40 -76495.0587992922 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 41*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-41y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.747 0 -76376.747 -244.94446 100 0 -76435.139 0 -76435.139 -187.07277 200 0 -76435.579 0 -76435.579 709.44895 300 0 -76440.126 0 -76440.126 193.64869 400 0 -76475.901 0 -76475.901 -2890.4374 500 0 -76490.561 0 -76490.561 -2983.2487 600 0 -76492.956 0 -76492.956 -1590.1868 700 0 -76493.41 0 -76493.41 -1147.0431 800 0 -76493.978 0 -76493.978 -124.72635 900 0 -76494.249 0 -76494.249 879.43708 1000 0 -76494.252 0 -76494.252 913.54789 1100 0 -76494.252 0 -76494.252 893.14739 1200 0 -76494.252 0 -76494.252 893.17697 1300 0 -76494.252 0 -76494.252 895.91163 1341 0 -76494.252 0 -76494.252 896.29716 Loop time of 10.9524 on 32 procs for 1341 steps with 8640 atoms 77.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.7471782 -76494.2522633 -76494.2522633 Force two-norm initial, final = 32.0103 9.42054e-05 Force max component initial, final = 3.71591 1.72412e-05 Final line search alpha, max atom move = 1 1.72412e-05 Iterations, force evaluations = 1341 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3109 | 8.7892 | 9.9065 | 40.6 | 80.25 Neigh | 0.003319 | 0.0073846 | 0.00875 | 2.2 | 0.07 Comm | 0.68866 | 1.6834 | 3.7042 | 80.6 | 15.37 Output | 0.0012462 | 0.0012831 | 0.0014076 | 0.1 | 0.01 Modify | 0.0034683 | 0.0046973 | 0.005631 | 0.9 | 0.04 Other | | 0.4665 | | | 4.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2638 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34073.9 ave 39665 max 17827 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090366 Ave neighs/atom = 126.2 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1341 0 -76494.252 0 -76494.252 896.29716 1342 0 -76494.252 0 -76494.252 896.29716 Loop time of 0.0262049 on 32 procs for 1 steps with 8640 atoms 49.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.2522633 -76494.2522633 -76494.2522633 Force two-norm initial, final = 9.42054e-05 4.18612e-05 Force max component initial, final = 1.72412e-05 8.29054e-06 Final line search alpha, max atom move = 1 8.29054e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079749 | 0.011306 | 0.012678 | 1.5 | 43.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082326 | 0.0020424 | 0.0050662 | 3.3 | 7.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.7742e-06 | 8.3447e-06 | 0.1 | 0.02 Other | | 0.01285 | | | 49.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2560.25 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34078.5 ave 39708 max 17965 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1342 0 -76494.252 0 -76494.252 896.29716 152119.73 1400 0 -76494.502 0 -76494.502 -0.32872411 152169.07 1500 0 -76494.503 0 -76494.503 -2.3064103 152169.34 1600 0 -76494.503 0 -76494.503 -6.7124189 152169.84 1700 0 -76494.504 0 -76494.504 0.26182251 152169.4 1800 0 -76494.504 0 -76494.504 -0.11355599 152169.47 1900 0 -76494.504 0 -76494.504 -0.74029272 152169.55 2000 0 -76494.505 0 -76494.505 -1.1496655 152169.94 2100 0 -76494.505 0 -76494.505 -0.71410035 152170.17 2200 0 -76494.505 0 -76494.505 -1.5379999 152170.37 2300 0 -76494.505 0 -76494.505 -1.3179625 152170.3 2400 0 -76494.506 0 -76494.506 0.99866152 152170.08 2500 0 -76494.506 0 -76494.506 -0.28626036 152170.17 2600 0 -76494.506 0 -76494.506 0.80931538 152170.13 2700 0 -76494.506 0 -76494.506 1.7853892 152170.14 2800 0 -76494.506 0 -76494.506 0.96109993 152170.11 2900 0 -76494.506 0 -76494.506 9.5294514 152169.61 3000 0 -76494.506 0 -76494.506 0.16214256 152170.13 3100 0 -76494.506 0 -76494.506 0.57525768 152170.12 3200 0 -76494.506 0 -76494.506 0.59746504 152170.11 3300 0 -76494.506 0 -76494.506 -1.8383997 152170.27 3400 0 -76494.506 0 -76494.506 -0.19730775 152170.19 3500 0 -76494.506 0 -76494.506 -0.13021859 152170.2 3600 0 -76494.506 0 -76494.506 0.16738857 152170.2 3700 0 -76494.507 0 -76494.507 0.021325287 152170.18 3800 0 -76494.507 0 -76494.507 -0.38098311 152170.22 3900 0 -76494.507 0 -76494.507 -0.0033243096 152170.21 4000 0 -76494.507 0 -76494.507 -0.13957416 152170.22 4100 0 -76494.507 0 -76494.507 -0.23955192 152170.24 4200 0 -76494.507 0 -76494.507 0.16078927 152170.22 4300 0 -76494.507 0 -76494.507 -0.27142865 152170.26 4400 0 -76494.507 0 -76494.507 0.55370852 152170.39 4500 0 -76494.507 0 -76494.507 -3.0592889 152170.76 4600 0 -76494.507 0 -76494.507 -0.32112581 152170.67 4700 0 -76494.507 0 -76494.507 0.039543416 152170.62 4800 0 -76494.507 0 -76494.507 0.069166795 152170.61 4900 0 -76494.507 0 -76494.507 0.35744561 152170.59 5000 0 -76494.507 0 -76494.507 -0.15283591 152170.67 5100 0 -76494.507 0 -76494.507 -0.013037933 152170.69 5200 0 -76494.507 0 -76494.507 3.0868566 152170.51 5300 0 -76494.507 0 -76494.507 0.9246527 152170.62 5400 0 -76494.507 0 -76494.507 -0.96214427 152170.71 5500 0 -76494.507 0 -76494.507 -0.0013580884 152170.64 5600 0 -76494.507 0 -76494.507 -0.41764119 152170.67 5700 0 -76494.507 0 -76494.507 -0.14048815 152170.65 5800 0 -76494.507 0 -76494.507 -0.79247838 152170.7 5900 0 -76494.507 0 -76494.507 -0.46368792 152170.7 6000 0 -76494.507 0 -76494.507 0.018719553 152170.69 6100 0 -76494.507 0 -76494.507 -0.33363728 152170.7 6200 0 -76494.507 0 -76494.507 -0.17155298 152170.68 6300 0 -76494.507 0 -76494.507 0.065103893 152170.66 6400 0 -76494.507 0 -76494.507 0.2398958 152170.64 6500 0 -76494.507 0 -76494.507 0.10523267 152170.63 6600 0 -76494.507 0 -76494.507 0.34989086 152170.6 6700 0 -76494.507 0 -76494.507 -0.077768953 152170.62 6800 0 -76494.507 0 -76494.507 0.8669459 152170.58 6900 0 -76494.507 0 -76494.507 -1.1856885 152170.68 7000 0 -76494.507 0 -76494.507 -0.019472121 152170.61 7100 0 -76494.507 0 -76494.507 0.075017556 152170.6 7200 0 -76494.507 0 -76494.507 -0.075674973 152170.62 7300 0 -76494.507 0 -76494.507 0.048667931 152170.61 7400 0 -76494.507 0 -76494.507 -0.098344446 152170.63 7500 0 -76494.507 0 -76494.507 0.18163476 152170.64 7600 0 -76494.507 0 -76494.507 0.01345803 152170.64 7700 0 -76494.507 0 -76494.507 0.46549207 152170.6 7800 0 -76494.507 0 -76494.507 -0.51386436 152170.65 7900 0 -76494.507 0 -76494.507 -0.08592715 152170.62 8000 0 -76494.507 0 -76494.507 -0.802261 152170.64 8100 0 -76494.507 0 -76494.507 -0.080371712 152170.61 8200 0 -76494.507 0 -76494.507 0.043955992 152170.61 8300 0 -76494.507 0 -76494.507 0.27331633 152170.59 8400 0 -76494.507 0 -76494.507 0.96583679 152170.56 8500 0 -76494.507 0 -76494.507 -0.58013897 152170.64 8600 0 -76494.507 0 -76494.507 0.17599532 152170.59 8700 0 -76494.507 0 -76494.507 0.17294035 152170.58 8800 0 -76494.507 0 -76494.507 0.15181869 152170.58 8900 0 -76494.507 0 -76494.507 0.16862628 152170.57 9000 0 -76494.507 0 -76494.507 0.10539716 152170.58 9100 0 -76494.507 0 -76494.507 0.20405544 152170.58 9200 0 -76494.507 0 -76494.507 0.052053186 152170.61 9300 0 -76494.507 0 -76494.507 -0.055122598 152170.61 9400 0 -76494.507 0 -76494.507 -0.022633718 152170.6 9500 0 -76494.507 0 -76494.507 -0.18715302 152170.61 9600 0 -76494.507 0 -76494.507 -0.0748543 152170.6 9700 0 -76494.507 0 -76494.507 -0.32924244 152170.61 9800 0 -76494.507 0 -76494.507 0.036800443 152170.58 9900 0 -76494.507 0 -76494.507 0.17965349 152170.56 10000 0 -76494.507 0 -76494.507 0.25055993 152170.55 10100 0 -76494.507 0 -76494.507 0.22084631 152170.55 10200 0 -76494.507 0 -76494.507 0.62472647 152170.5 10300 0 -76494.507 0 -76494.507 0.45651409 152170.5 10400 0 -76494.507 0 -76494.507 -0.85421247 152170.57 10500 0 -76494.507 0 -76494.507 1.1360909 152170.45 10600 0 -76494.507 0 -76494.507 -0.64772758 152170.54 10700 0 -76494.507 0 -76494.507 -0.04133158 152170.51 10800 0 -76494.507 0 -76494.507 0.13619733 152170.51 10900 0 -76494.507 0 -76494.507 0.27702137 152170.49 11000 0 -76494.507 0 -76494.507 -0.23340829 152170.54 11100 0 -76494.507 0 -76494.507 1.4865961 152170.43 11200 0 -76494.507 0 -76494.507 -0.17184499 152170.5 11300 0 -76494.507 0 -76494.507 -0.047131874 152170.48 11400 0 -76494.507 0 -76494.507 0.068906154 152170.47 11500 0 -76494.507 0 -76494.507 0.012234357 152170.47 11600 0 -76494.507 0 -76494.507 -0.0083897018 152170.48 11700 0 -76494.507 0 -76494.507 0.058702445 152170.48 11800 0 -76494.507 0 -76494.507 -0.011455637 152170.49 11900 0 -76494.507 0 -76494.507 0.0024350367 152170.49 12000 0 -76494.507 0 -76494.507 -0.016495501 152170.5 12100 0 -76494.507 0 -76494.507 0.050727338 152170.49 12200 0 -76494.507 0 -76494.507 0.07311618 152170.48 12300 0 -76494.507 0 -76494.507 0.027386077 152170.49 12400 0 -76494.507 0 -76494.507 0.046230431 152170.49 12500 0 -76494.507 0 -76494.507 0.042641132 152170.49 12600 0 -76494.507 0 -76494.507 -7.0804167e-05 152170.49 12700 0 -76494.507 0 -76494.507 0.027717359 152170.49 12800 0 -76494.507 0 -76494.507 -0.00016879938 152170.49 12900 0 -76494.507 0 -76494.507 0.054533623 152170.49 13000 0 -76494.507 0 -76494.507 -0.0014481892 152170.49 13100 0 -76494.507 0 -76494.507 0.012327184 152170.5 13200 0 -76494.507 0 -76494.507 -0.01930204 152170.5 13300 0 -76494.507 0 -76494.507 0.0016418361 152170.5 13400 0 -76494.507 0 -76494.507 -0.008816782 152170.5 13500 0 -76494.507 0 -76494.507 -0.0048599341 152170.5 13600 0 -76494.507 0 -76494.507 0.0031655359 152170.5 13700 0 -76494.507 0 -76494.507 -0.0305966 152170.5 13800 0 -76494.507 0 -76494.507 0.015856377 152170.49 13900 0 -76494.507 0 -76494.507 0.029996369 152170.49 14000 0 -76494.507 0 -76494.507 0.023452835 152170.49 14100 0 -76494.507 0 -76494.507 -0.024264585 152170.5 14200 0 -76494.507 0 -76494.507 -0.016421442 152170.5 14300 0 -76494.507 0 -76494.507 0.031315435 152170.49 14400 0 -76494.507 0 -76494.507 0.0091161402 152170.49 14500 0 -76494.507 0 -76494.507 -0.060570009 152170.5 14600 0 -76494.507 0 -76494.507 0.010519429 152170.49 14700 0 -76494.507 0 -76494.507 -0.03926369 152170.5 14800 0 -76494.507 0 -76494.507 -0.021442054 152170.5 14900 0 -76494.507 0 -76494.507 -0.00048429676 152170.5 15000 0 -76494.507 0 -76494.507 0.016064731 152170.5 15100 0 -76494.507 0 -76494.507 -0.020337495 152170.5 15200 0 -76494.507 0 -76494.507 0.00034197405 152170.49 15300 0 -76494.507 0 -76494.507 -0.028798204 152170.5 15400 0 -76494.507 0 -76494.507 0.010092421 152170.49 15500 0 -76494.507 0 -76494.507 0.0054783106 152170.49 15600 0 -76494.507 0 -76494.507 -0.037289727 152170.5 15700 0 -76494.507 0 -76494.507 -0.0096897569 152170.5 15800 0 -76494.507 0 -76494.507 0.012237671 152170.5 15900 0 -76494.507 0 -76494.507 0.024662208 152170.49 16000 0 -76494.507 0 -76494.507 0.0062755941 152170.5 16100 0 -76494.507 0 -76494.507 0.012460538 152170.5 16200 0 -76494.507 0 -76494.507 0.014588725 152170.5 16300 0 -76494.507 0 -76494.507 0.01896738 152170.5 16400 0 -76494.507 0 -76494.507 0.0072559992 152170.5 16500 0 -76494.507 0 -76494.507 0.0039557059 152170.5 16600 0 -76494.507 0 -76494.507 0.0057518246 152170.5 16700 0 -76494.507 0 -76494.507 0.0089094052 152170.5 16800 0 -76494.507 0 -76494.507 0.011193582 152170.5 16900 0 -76494.507 0 -76494.507 0.0093281197 152170.5 17000 0 -76494.507 0 -76494.507 0.0068390204 152170.5 17100 0 -76494.507 0 -76494.507 0.0060733389 152170.5 17200 0 -76494.507 0 -76494.507 0.0045929982 152170.5 17300 0 -76494.507 0 -76494.507 0.0069393555 152170.5 17400 0 -76494.507 0 -76494.507 0.0096336445 152170.5 17500 0 -76494.507 0 -76494.507 0.012608309 152170.5 17600 0 -76494.507 0 -76494.507 0.0052804571 152170.5 17700 0 -76494.507 0 -76494.507 0.0050493146 152170.5 17800 0 -76494.507 0 -76494.507 0.0166301 152170.5 17900 0 -76494.507 0 -76494.507 0.0044133767 152170.5 18000 0 -76494.507 0 -76494.507 0.0039495496 152170.5 18100 0 -76494.507 0 -76494.507 0.0084225516 152170.5 18200 0 -76494.507 0 -76494.507 0.013108699 152170.5 18300 0 -76494.507 0 -76494.507 0.0049736638 152170.5 18400 0 -76494.507 0 -76494.507 0.0051813702 152170.5 18500 0 -76494.507 0 -76494.507 0.0086764883 152170.5 18600 0 -76494.507 0 -76494.507 0.012390969 152170.5 18700 0 -76494.507 0 -76494.507 0.0076180428 152170.5 18800 0 -76494.507 0 -76494.507 0.0054343945 152170.5 18900 0 -76494.507 0 -76494.507 0.013823152 152170.5 19000 0 -76494.507 0 -76494.507 0.0038975441 152170.5 19100 0 -76494.507 0 -76494.507 0.005557712 152170.5 19200 0 -76494.507 0 -76494.507 0.0058641952 152170.51 19300 0 -76494.507 0 -76494.507 0.0034799242 152170.51 19400 0 -76494.507 0 -76494.507 0.011205483 152170.51 19500 0 -76494.507 0 -76494.507 0.0036665523 152170.51 19600 0 -76494.507 0 -76494.507 0.0044269619 152170.51 19700 0 -76494.507 0 -76494.507 0.001492732 152170.51 19800 0 -76494.507 0 -76494.507 -0.0076806162 152170.51 19900 0 -76494.507 0 -76494.507 -0.00017424195 152170.51 20000 0 -76494.507 0 -76494.507 -0.046070426 152170.51 20100 0 -76494.507 0 -76494.507 0.00057061356 152170.51 20160 0 -76494.507 0 -76494.507 6.8301391e-06 152170.51 Loop time of 178.236 on 32 procs for 18818 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.2522633 -76494.5072668 -76494.5072668 Force two-norm initial, final = 386.443 8.50787e-05 Force max component initial, final = 369.266 3.17741e-05 Final line search alpha, max atom move = 1 3.17741e-05 Iterations, force evaluations = 18818 37636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.91 | 134.87 | 149.31 | 139.5 | 75.67 Neigh | 3.921 | 8.5848 | 10.103 | 72.8 | 4.82 Comm | 10.877 | 24.493 | 57.419 | 346.2 | 13.74 Output | 0.024595 | 0.026143 | 0.027915 | 0.4 | 0.01 Modify | 0.050507 | 0.067994 | 0.085479 | 4.1 | 0.04 Other | | 10.19 | | | 5.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2564 ave 2940 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34079.2 ave 39712 max 17965 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 4738 Dangerous builds = 3125 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20160 0 -76494.507 0 -76494.507 6.8301391e-06 152170.51 20169 0 -76494.507 0 -76494.507 -0.00043597775 152170.51 Loop time of 0.0987202 on 32 procs for 9 steps with 8640 atoms 72.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.5072668 -76494.5072668 -76494.5072668 Force two-norm initial, final = 8.50687e-05 9.82375e-05 Force max component initial, final = 3.17538e-05 5.01763e-05 Final line search alpha, max atom move = 1 5.01763e-05 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048868 | 0.067913 | 0.075877 | 3.6 | 68.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049067 | 0.011952 | 0.028868 | 8.0 | 12.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 3.7573e-05 | 5.2214e-05 | 0.1 | 0.04 Other | | 0.01882 | | | 19.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2564 ave 2940 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34079.2 ave 39712 max 17965 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 41 -76494.5072667728 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 42*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-42y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.396 0 -76377.396 -205.90907 100 0 -76434.727 0 -76434.727 -155.99212 200 0 -76435.402 0 -76435.402 555.73179 300 0 -76437.148 0 -76437.148 632.01926 400 0 -76452.942 0 -76452.942 -673.49818 500 0 -76471.288 0 -76471.288 -1692.171 600 0 -76486.574 0 -76486.574 -3096.7136 700 0 -76490.993 0 -76490.993 -3295.0301 800 0 -76494.53 0 -76494.53 -1941.8085 900 0 -76496.033 0 -76496.033 -60.979698 1000 0 -76496.105 0 -76496.105 454.29481 1100 0 -76496.108 0 -76496.108 553.32565 1200 0 -76496.108 0 -76496.108 576.3787 1300 0 -76496.109 0 -76496.109 607.52904 1400 0 -76496.11 0 -76496.11 621.68405 1500 0 -76496.11 0 -76496.11 645.29261 1600 0 -76496.11 0 -76496.11 663.08111 1700 0 -76496.11 0 -76496.11 675.24095 1800 0 -76496.11 0 -76496.11 683.15093 1900 0 -76496.11 0 -76496.11 686.70277 2000 0 -76496.11 0 -76496.11 688.41902 2100 0 -76496.11 0 -76496.11 715.54144 2200 0 -76496.11 0 -76496.11 714.71547 2300 0 -76496.11 0 -76496.11 713.78174 2400 0 -76496.11 0 -76496.11 713.50646 2500 0 -76496.11 0 -76496.11 712.55256 2600 0 -76496.11 0 -76496.11 712.55064 2700 0 -76496.11 0 -76496.11 712.5498 2800 0 -76496.11 0 -76496.11 712.54609 2900 0 -76496.11 0 -76496.11 712.5414 3000 0 -76496.11 0 -76496.11 712.55002 3100 0 -76496.11 0 -76496.11 712.55095 3200 0 -76496.11 0 -76496.11 712.54278 3300 0 -76496.11 0 -76496.11 712.53786 3400 0 -76496.11 0 -76496.11 712.54222 3478 0 -76496.11 0 -76496.11 712.543 Loop time of 46.9822 on 32 procs for 3478 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76377.3960443 -76496.110283 -76496.110283 Force two-norm initial, final = 30.4349 9.82584e-05 Force max component initial, final = 3.71591 1.79163e-05 Final line search alpha, max atom move = 1 1.79163e-05 Iterations, force evaluations = 3478 10740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.399 | 38.41 | 42.564 | 86.1 | 81.75 Neigh | 0.0058188 | 0.012923 | 0.015278 | 2.9 | 0.03 Comm | 3.2164 | 7.0387 | 16.35 | 181.5 | 14.98 Output | 0.0033295 | 0.0034134 | 0.0036616 | 0.1 | 0.01 Modify | 0.01408 | 0.020649 | 0.025009 | 2.2 | 0.04 Other | | 1.497 | | | 3.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2626.12 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068 ave 39934 max 17827 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090177 Ave neighs/atom = 126.178 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3478 0 -76496.11 0 -76496.11 712.543 3479 0 -76496.11 0 -76496.11 712.54193 Loop time of 0.0262979 on 32 procs for 1 steps with 8640 atoms 51.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.110283 -76496.110283 -76496.110283 Force two-norm initial, final = 9.82584e-05 9.10472e-05 Force max component initial, final = 1.79163e-05 2.03596e-05 Final line search alpha, max atom move = 1 2.03596e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080509 | 0.011379 | 0.012634 | 1.5 | 43.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079107 | 0.0020278 | 0.0051429 | 3.4 | 7.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 6.0797e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01288 | | | 49.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39913 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3479 0 -76496.11 0 -76496.11 712.54193 152119.73 3500 0 -76496.294 0 -76496.294 4.821543 152159.84 3600 0 -76496.296 0 -76496.296 3.6788343 152159.56 3700 0 -76496.296 0 -76496.296 -0.467992 152159.77 3800 0 -76496.296 0 -76496.296 0.15647567 152159.89 3900 0 -76496.296 0 -76496.296 0.23023039 152159.85 4000 0 -76496.296 0 -76496.296 -0.63921551 152159.95 4100 0 -76496.296 0 -76496.296 0.058598031 152159.96 4200 0 -76496.296 0 -76496.296 0.21472564 152159.96 4300 0 -76496.296 0 -76496.296 -0.4241167 152159.99 4400 0 -76496.296 0 -76496.296 -1.0029255 152160.03 4500 0 -76496.296 0 -76496.296 -0.058137711 152160.37 4600 0 -76496.296 0 -76496.296 0.10195996 152160.36 4700 0 -76496.296 0 -76496.296 -0.092651853 152160.35 4800 0 -76496.296 0 -76496.296 0.17403411 152160.33 4900 0 -76496.296 0 -76496.296 -0.14417746 152160.35 5000 0 -76496.296 0 -76496.296 -0.019213348 152160.34 5100 0 -76496.296 0 -76496.296 -0.084835655 152160.37 5200 0 -76496.296 0 -76496.296 -0.029435854 152160.37 5300 0 -76496.296 0 -76496.296 1.2153542 152160.31 5400 0 -76496.296 0 -76496.296 -0.222652 152160.49 5500 0 -76496.296 0 -76496.296 0.043866319 152160.44 5600 0 -76496.296 0 -76496.296 0.067934817 152160.44 5700 0 -76496.296 0 -76496.296 0.048155254 152160.44 5800 0 -76496.296 0 -76496.296 -0.093590392 152160.44 5900 0 -76496.296 0 -76496.296 1.0692843 152160.38 6000 0 -76496.296 0 -76496.296 0.42967017 152160.41 6100 0 -76496.296 0 -76496.296 -0.049094709 152160.43 6200 0 -76496.296 0 -76496.296 -0.69412085 152160.46 6300 0 -76496.296 0 -76496.296 -0.075642931 152160.42 6400 0 -76496.296 0 -76496.296 0.024635236 152160.4 6500 0 -76496.296 0 -76496.296 0.17439783 152160.4 6600 0 -76496.296 0 -76496.296 0.28335811 152160.39 6700 0 -76496.296 0 -76496.296 -0.11772025 152160.41 6800 0 -76496.296 0 -76496.296 0.0047798774 152160.41 6900 0 -76496.296 0 -76496.296 -0.0030526216 152160.41 7000 0 -76496.296 0 -76496.296 -0.36170494 152160.43 7100 0 -76496.297 0 -76496.297 0.0098179625 152160.41 7200 0 -76496.297 0 -76496.297 -0.0041682462 152160.41 7300 0 -76496.297 0 -76496.297 0.042433812 152160.41 7400 0 -76496.297 0 -76496.297 -0.025077386 152160.41 7500 0 -76496.297 0 -76496.297 -0.13999043 152160.42 7600 0 -76496.297 0 -76496.297 0.00076516113 152160.41 7700 0 -76496.297 0 -76496.297 -0.17261365 152160.43 7800 0 -76496.297 0 -76496.297 0.034244223 152160.41 7900 0 -76496.297 0 -76496.297 0.009427719 152160.42 8000 0 -76496.297 0 -76496.297 -0.65188483 152160.44 8100 0 -76496.297 0 -76496.297 -0.015808337 152160.42 8200 0 -76496.297 0 -76496.297 0.36675949 152160.42 8300 0 -76496.297 0 -76496.297 -0.048061737 152160.44 8400 0 -76496.297 0 -76496.297 0.027374401 152160.44 8500 0 -76496.297 0 -76496.297 0.19468766 152160.42 8600 0 -76496.297 0 -76496.297 -0.012246864 152160.43 8700 0 -76496.297 0 -76496.297 0.091174761 152160.43 8800 0 -76496.297 0 -76496.297 -0.013143322 152160.43 8900 0 -76496.297 0 -76496.297 -0.11178093 152160.44 9000 0 -76496.297 0 -76496.297 -0.0062271442 152160.43 9100 0 -76496.297 0 -76496.297 0.076924654 152160.43 9200 0 -76496.297 0 -76496.297 0.033571641 152160.43 9300 0 -76496.297 0 -76496.297 0.00025390607 152160.43 9400 0 -76496.297 0 -76496.297 0.22096181 152160.42 9500 0 -76496.297 0 -76496.297 -0.0026294138 152160.43 9600 0 -76496.297 0 -76496.297 -0.032865362 152160.43 9700 0 -76496.297 0 -76496.297 0.0041715974 152160.43 9800 0 -76496.297 0 -76496.297 0.060312307 152160.46 9900 0 -76496.297 0 -76496.297 0.12885301 152160.45 10000 0 -76496.297 0 -76496.297 -0.072788184 152160.46 10100 0 -76496.297 0 -76496.297 0.00010124699 152160.46 10200 0 -76496.297 0 -76496.297 -0.026083374 152160.46 10300 0 -76496.297 0 -76496.297 -0.085392669 152160.45 10400 0 -76496.297 0 -76496.297 -0.0037538048 152160.45 10500 0 -76496.297 0 -76496.297 -0.070185029 152160.45 10600 0 -76496.297 0 -76496.297 -0.1519013 152160.46 10700 0 -76496.297 0 -76496.297 -0.0098644888 152160.45 10800 0 -76496.297 0 -76496.297 0.23568487 152160.43 10900 0 -76496.297 0 -76496.297 -0.002588731 152160.45 11000 0 -76496.297 0 -76496.297 -0.00066770592 152160.45 11100 0 -76496.297 0 -76496.297 0.28733474 152160.43 11200 0 -76496.297 0 -76496.297 -0.045623469 152160.45 11300 0 -76496.297 0 -76496.297 -0.0068198175 152160.45 11400 0 -76496.297 0 -76496.297 0.007994068 152160.44 11500 0 -76496.297 0 -76496.297 0.14124575 152160.44 11600 0 -76496.297 0 -76496.297 9.737339e-05 152160.44 11700 0 -76496.297 0 -76496.297 -0.24866907 152160.46 11800 0 -76496.297 0 -76496.297 -0.0020094153 152160.44 11900 0 -76496.297 0 -76496.297 -0.042645202 152160.45 12000 0 -76496.297 0 -76496.297 -0.0036999325 152160.44 12100 0 -76496.297 0 -76496.297 0.00017617152 152160.44 12200 0 -76496.297 0 -76496.297 0.010609548 152160.44 12300 0 -76496.297 0 -76496.297 -0.032135507 152160.44 12400 0 -76496.297 0 -76496.297 -0.085820405 152160.45 12500 0 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-0.063492493 152160.44 16200 0 -76496.297 0 -76496.297 -0.0016758568 152160.44 16300 0 -76496.297 0 -76496.297 -0.0090184149 152160.44 16400 0 -76496.297 0 -76496.297 0.017172503 152160.44 16500 0 -76496.297 0 -76496.297 0.011902263 152160.44 16600 0 -76496.297 0 -76496.297 0.0054248012 152160.44 16700 0 -76496.297 0 -76496.297 -0.0012049449 152160.44 16800 0 -76496.297 0 -76496.297 0.032389577 152160.44 16900 0 -76496.297 0 -76496.297 -0.0081167066 152160.44 17000 0 -76496.297 0 -76496.297 0.010146084 152160.44 17100 0 -76496.297 0 -76496.297 0.0059161187 152160.44 17200 0 -76496.297 0 -76496.297 -0.16056249 152160.45 17300 0 -76496.297 0 -76496.297 0.0057080257 152160.44 17400 0 -76496.297 0 -76496.297 -0.030194971 152160.44 17500 0 -76496.297 0 -76496.297 0.020464916 152160.44 17600 0 -76496.297 0 -76496.297 -0.00099217 152160.44 17700 0 -76496.297 0 -76496.297 -0.1513931 152160.45 17800 0 -76496.297 0 -76496.297 0.20752668 152160.43 17900 0 -76496.297 0 -76496.297 0.01383965 152160.43 18000 0 -76496.297 0 -76496.297 -0.033179109 152160.44 18100 0 -76496.297 0 -76496.297 0.0076413114 152160.43 18200 0 -76496.297 0 -76496.297 -0.0024631877 152160.44 18300 0 -76496.297 0 -76496.297 -0.13473036 152160.44 18400 0 -76496.297 0 -76496.297 0.025687376 152160.43 18500 0 -76496.297 0 -76496.297 0.012603921 152160.43 18600 0 -76496.297 0 -76496.297 -0.011898965 152160.44 18700 0 -76496.297 0 -76496.297 -0.011061403 152160.44 18800 0 -76496.297 0 -76496.297 0.01117257 152160.43 18900 0 -76496.297 0 -76496.297 -0.034866803 152160.44 19000 0 -76496.297 0 -76496.297 -0.084421543 152160.44 19100 0 -76496.297 0 -76496.297 -0.0026075941 152160.44 19200 0 -76496.297 0 -76496.297 0.15035493 152160.43 19300 0 -76496.297 0 -76496.297 -0.0036187843 152160.44 19400 0 -76496.297 0 -76496.297 -0.49069819 152160.46 19500 0 -76496.297 0 -76496.297 0.35611997 152160.42 19600 0 -76496.297 0 -76496.297 0.044041903 152160.43 19700 0 -76496.297 0 -76496.297 -0.0096650928 152160.44 19800 0 -76496.297 0 -76496.297 -0.002743609 152160.44 19900 0 -76496.297 0 -76496.297 0.070314799 152160.43 20000 0 -76496.297 0 -76496.297 0.0012870892 152160.44 20100 0 -76496.297 0 -76496.297 -0.03769276 152160.44 20200 0 -76496.297 0 -76496.297 0.026810196 152160.43 20300 0 -76496.297 0 -76496.297 -0.0064856161 152160.44 20400 0 -76496.297 0 -76496.297 -0.00086856087 152160.44 20500 0 -76496.297 0 -76496.297 0.00064732282 152160.44 20600 0 -76496.297 0 -76496.297 -0.070265169 152160.44 20700 0 -76496.297 0 -76496.297 -4.9424945e-05 152160.44 20800 0 -76496.297 0 -76496.297 -0.028053551 152160.44 20900 0 -76496.297 0 -76496.297 0.004864147 152160.44 21000 0 -76496.297 0 -76496.297 0.0011478073 152160.44 21100 0 -76496.297 0 -76496.297 0.040479076 152160.43 21200 0 -76496.297 0 -76496.297 -0.0062423901 152160.44 21300 0 -76496.297 0 -76496.297 0.0042881142 152160.44 21400 0 -76496.297 0 -76496.297 -0.0063380385 152160.44 21500 0 -76496.297 0 -76496.297 -0.0024010165 152160.44 21600 0 -76496.297 0 -76496.297 -0.054776879 152160.44 21700 0 -76496.297 0 -76496.297 -0.060875942 152160.44 21800 0 -76496.297 0 -76496.297 -0.0007655799 152160.44 21900 0 -76496.297 0 -76496.297 -0.0066829613 152160.44 22000 0 -76496.297 0 -76496.297 -0.0090285068 152160.44 22100 0 -76496.297 0 -76496.297 0.0015492258 152160.44 22200 0 -76496.297 0 -76496.297 -0.0028697199 152160.44 22300 0 -76496.297 0 -76496.297 -0.0053455988 152160.44 22400 0 -76496.297 0 -76496.297 0.07012973 152160.43 22500 0 -76496.297 0 -76496.297 0.0030409272 152160.44 22600 0 -76496.297 0 -76496.297 -0.059408038 152160.44 22700 0 -76496.297 0 -76496.297 0.19958797 152160.43 22800 0 -76496.297 0 -76496.297 -0.098185607 152160.44 22900 0 -76496.297 0 -76496.297 -0.0053507783 152160.44 23000 0 -76496.297 0 -76496.297 -0.032864071 152160.44 23100 0 -76496.297 0 -76496.297 0.0068171391 152160.44 23200 0 -76496.297 0 -76496.297 0.00012871408 152160.44 23300 0 -76496.297 0 -76496.297 0.055461403 152160.43 23400 0 -76496.297 0 -76496.297 -0.00096352557 152160.44 23500 0 -76496.297 0 -76496.297 0.013234323 152160.44 23600 0 -76496.297 0 -76496.297 0.00072733618 152160.44 23604 0 -76496.297 0 -76496.297 8.1638612e-05 152160.44 Loop time of 260.481 on 32 procs for 20125 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.110283 -76496.2965465 -76496.2965465 Force two-norm initial, final = 331.028 9.90085e-05 Force max component initial, final = 312.41 3.49685e-05 Final line search alpha, max atom move = 1 3.49685e-05 Iterations, force evaluations = 20125 52748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.36 | 191.24 | 209.64 | 150.0 | 73.42 Neigh | 9.1155 | 19.985 | 23.673 | 111.6 | 7.67 Comm | 15.723 | 35.816 | 82.18 | 398.2 | 13.75 Output | 0.019656 | 0.020046 | 0.021652 | 0.3 | 0.01 Modify | 0.070114 | 0.10313 | 0.14077 | 5.6 | 0.04 Other | | 13.32 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39933 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 11010 Dangerous builds = 7574 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23604 0 -76496.297 0 -76496.297 8.1638612e-05 152160.44 23700 0 -76496.297 0 -76496.297 -0.039220747 152160.44 23800 0 -76496.297 0 -76496.297 0.0065106795 152160.44 23900 0 -76496.297 0 -76496.297 0.0030579797 152160.44 24000 0 -76496.297 0 -76496.297 -0.0096141393 152160.44 24100 0 -76496.297 0 -76496.297 -0.3880263 152160.46 24200 0 -76496.297 0 -76496.297 -0.0087524172 152160.44 24300 0 -76496.297 0 -76496.297 0.069299186 152160.43 24363 0 -76496.297 0 -76496.297 7.2135981e-05 152160.44 Loop time of 9.18788 on 32 procs for 759 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2965465 -76496.2965469 -76496.2965469 Force two-norm initial, final = 9.90204e-05 9.9725e-05 Force max component initial, final = 3.50031e-05 2.73664e-05 Final line search alpha, max atom move = 1 2.73664e-05 Iterations, force evaluations = 759 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2809 | 6.8748 | 7.5668 | 29.9 | 74.83 Neigh | 0.26347 | 0.57777 | 0.68427 | 19.0 | 6.29 Comm | 0.55593 | 1.2584 | 2.9444 | 77.0 | 13.70 Output | 0.00066137 | 0.00068619 | 0.00073051 | 0.1 | 0.01 Modify | 0.002645 | 0.0035562 | 0.0047116 | 1.0 | 0.04 Other | | 0.4726 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39922 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 318 Dangerous builds = 202 print "GAMMA: $a $b ${ener}" GAMMA: 0 42 -76496.2965468604 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 43*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-43y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.237 0 -76377.237 -207.24496 100 0 -76434.113 0 -76434.113 -141.1855 200 0 -76434.855 0 -76434.855 289.05543 300 0 -76435.64 0 -76435.64 818.51527 400 0 -76442.527 0 -76442.527 546.40363 500 0 -76463.462 0 -76463.462 -1793.2333 600 0 -76481.974 0 -76481.974 -2498.3024 700 0 -76489.929 0 -76489.929 -3136.7907 800 0 -76493.674 0 -76493.674 -2593.9066 900 0 -76496.034 0 -76496.034 -351.36748 1000 0 -76496.135 0 -76496.135 252.36703 1100 0 -76496.143 0 -76496.143 327.90697 1200 0 -76496.147 0 -76496.147 382.85318 1300 0 -76496.147 0 -76496.147 382.85318 1400 0 -76496.147 0 -76496.147 382.85318 1500 0 -76496.147 0 -76496.147 382.85318 1600 0 -76496.147 0 -76496.147 382.85318 1700 0 -76496.147 0 -76496.147 382.85318 1800 0 -76496.147 0 -76496.147 382.85318 1900 0 -76496.147 0 -76496.147 382.85318 2000 0 -76496.147 0 -76496.147 382.85318 2100 0 -76496.147 0 -76496.147 382.85318 2200 0 -76496.147 0 -76496.147 382.85318 2300 0 -76496.147 0 -76496.147 382.85318 2400 0 -76496.147 0 -76496.147 382.85318 2500 0 -76496.147 0 -76496.147 382.85318 2600 0 -76496.147 0 -76496.147 382.85318 2700 0 -76496.147 0 -76496.147 382.85318 2800 0 -76496.147 0 -76496.147 382.85318 2900 0 -76496.147 0 -76496.147 382.85318 3000 0 -76496.147 0 -76496.147 382.85318 3100 0 -76496.147 0 -76496.147 382.85318 3200 0 -76496.147 0 -76496.147 382.85318 3300 0 -76496.147 0 -76496.147 382.85318 3400 0 -76496.147 0 -76496.147 382.85318 3500 0 -76496.147 0 -76496.147 382.85318 3600 0 -76496.147 0 -76496.147 382.85318 3700 0 -76496.147 0 -76496.147 382.85318 3800 0 -76496.147 0 -76496.147 382.85318 3900 0 -76496.147 0 -76496.147 382.85318 4000 0 -76496.147 0 -76496.147 382.85318 4100 0 -76496.147 0 -76496.147 382.85318 4200 0 -76496.147 0 -76496.147 382.85318 4300 0 -76496.147 0 -76496.147 382.85318 4400 0 -76496.147 0 -76496.147 382.85318 4500 0 -76496.147 0 -76496.147 382.85318 4600 0 -76496.147 0 -76496.147 382.85318 4700 0 -76496.147 0 -76496.147 382.85318 4800 0 -76496.147 0 -76496.147 382.85318 4900 0 -76496.147 0 -76496.147 382.85318 5000 0 -76496.147 0 -76496.147 382.85318 5100 0 -76496.147 0 -76496.147 382.85318 5200 0 -76496.147 0 -76496.147 382.85318 5300 0 -76496.147 0 -76496.147 382.85318 5400 0 -76496.147 0 -76496.147 382.85318 5500 0 -76496.147 0 -76496.147 382.85318 5600 0 -76496.147 0 -76496.147 382.85318 5700 0 -76496.147 0 -76496.147 382.85318 5800 0 -76496.147 0 -76496.147 382.85318 5900 0 -76496.147 0 -76496.147 382.85318 6000 0 -76496.147 0 -76496.147 382.85318 6100 0 -76496.147 0 -76496.147 382.85318 6200 0 -76496.147 0 -76496.147 382.85318 6300 0 -76496.147 0 -76496.147 382.85318 6400 0 -76496.147 0 -76496.147 382.85318 6500 0 -76496.147 0 -76496.147 382.85318 6600 0 -76496.147 0 -76496.147 382.85318 6700 0 -76496.147 0 -76496.147 382.85318 6800 0 -76496.147 0 -76496.147 382.85318 6900 0 -76496.147 0 -76496.147 382.85318 7000 0 -76496.147 0 -76496.147 382.85318 7100 0 -76496.147 0 -76496.147 382.85318 7200 0 -76496.147 0 -76496.147 382.85318 7300 0 -76496.147 0 -76496.147 382.85318 7400 0 -76496.147 0 -76496.147 382.85318 7500 0 -76496.147 0 -76496.147 382.85318 7600 0 -76496.147 0 -76496.147 382.85318 7700 0 -76496.147 0 -76496.147 382.85318 7800 0 -76496.147 0 -76496.147 382.85318 7900 0 -76496.147 0 -76496.147 382.85318 8000 0 -76496.147 0 -76496.147 382.85318 8100 0 -76496.147 0 -76496.147 382.85318 8200 0 -76496.147 0 -76496.147 382.85318 8300 0 -76496.147 0 -76496.147 382.85318 8400 0 -76496.147 0 -76496.147 382.85318 8500 0 -76496.147 0 -76496.147 382.85318 8600 0 -76496.147 0 -76496.147 382.85318 8700 0 -76496.147 0 -76496.147 382.85318 8800 0 -76496.147 0 -76496.147 382.85318 8900 0 -76496.147 0 -76496.147 382.85318 9000 0 -76496.147 0 -76496.147 382.85318 9100 0 -76496.147 0 -76496.147 382.85318 9200 0 -76496.147 0 -76496.147 382.85318 9300 0 -76496.147 0 -76496.147 382.85318 9400 0 -76496.147 0 -76496.147 382.85318 9500 0 -76496.147 0 -76496.147 382.85318 9600 0 -76496.147 0 -76496.147 382.85318 9700 0 -76496.147 0 -76496.147 382.85318 9800 0 -76496.147 0 -76496.147 382.85318 9900 0 -76496.147 0 -76496.147 382.85318 10000 0 -76496.147 0 -76496.147 382.85318 10100 0 -76496.147 0 -76496.147 382.85318 10200 0 -76496.147 0 -76496.147 382.85318 10300 0 -76496.147 0 -76496.147 382.85318 10400 0 -76496.147 0 -76496.147 382.85318 10500 0 -76496.147 0 -76496.147 382.85318 10600 0 -76496.147 0 -76496.147 382.85318 10700 0 -76496.147 0 -76496.147 382.85318 10800 0 -76496.147 0 -76496.147 382.85318 10900 0 -76496.147 0 -76496.147 382.85318 10943 0 -76496.147 0 -76496.147 382.85318 Loop time of 433.021 on 32 procs for 10943 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76377.237135 -76496.1470521 -76496.1470521 Force two-norm initial, final = 29.7642 0.0581554 Force max component initial, final = 3.71591 0.0130144 Final line search alpha, max atom move = 0.012006 0.00015625 Iterations, force evaluations = 10943 100006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.17 | 356.31 | 396.76 | 261.3 | 82.28 Neigh | 0.0058002 | 0.01292 | 0.015295 | 2.9 | 0.00 Comm | 26.737 | 64.359 | 150.91 | 558.1 | 14.86 Output | 0.010749 | 0.010903 | 0.01168 | 0.2 | 0.00 Modify | 0.13102 | 0.19161 | 0.25992 | 7.8 | 0.04 Other | | 12.14 | | | 2.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2619.5 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34071.3 ave 39953 max 17827 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090283 Ave neighs/atom = 126.19 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 10943 0 -76496.147 0 -76496.147 382.85318 11000 0 -76496.149 0 -76496.149 417.49059 11100 0 -76496.15 0 -76496.15 449.5201 11200 0 -76496.154 0 -76496.154 656.17518 11300 0 -76496.154 0 -76496.154 684.55247 11400 0 -76496.154 0 -76496.154 686.22358 11500 0 -76496.154 0 -76496.154 689.7994 11600 0 -76496.154 0 -76496.154 695.31133 11700 0 -76496.154 0 -76496.154 696.60234 11800 0 -76496.154 0 -76496.154 707.69916 11900 0 -76496.155 0 -76496.155 707.8916 12000 0 -76496.155 0 -76496.155 708.02439 12100 0 -76496.155 0 -76496.155 708.2746 12200 0 -76496.155 0 -76496.155 708.71912 12300 0 -76496.155 0 -76496.155 708.99914 12400 0 -76496.155 0 -76496.155 709.00849 12500 0 -76496.155 0 -76496.155 709.00906 12600 0 -76496.155 0 -76496.155 709.00932 12700 0 -76496.155 0 -76496.155 709.07709 12800 0 -76496.155 0 -76496.155 709.00876 12900 0 -76496.155 0 -76496.155 709.06404 13000 0 -76496.155 0 -76496.155 709.02611 13028 0 -76496.155 0 -76496.155 709.02301 Loop time of 33.7333 on 32 procs for 2085 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1470521 -76496.1545261 -76496.1545261 Force two-norm initial, final = 0.0581554 8.55536e-05 Force max component initial, final = 0.0130144 1.82507e-05 Final line search alpha, max atom move = 1 1.82507e-05 Iterations, force evaluations = 2085 7855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.953 | 27.705 | 30.865 | 71.6 | 82.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1091 | 4.9492 | 11.713 | 156.7 | 14.67 Output | 0.002027 | 0.002069 | 0.0022089 | 0.1 | 0.01 Modify | 0.010586 | 0.015052 | 0.019575 | 2.0 | 0.04 Other | | 1.062 | | | 3.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39916 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13028 0 -76496.155 0 -76496.155 709.02301 152119.73 13100 0 -76496.337 0 -76496.337 -13.212893 152160.4 13200 0 -76496.337 0 -76496.337 -2.253019 152159.72 13300 0 -76496.338 0 -76496.338 1.7293735 152159.58 13400 0 -76496.338 0 -76496.338 -0.63386227 152159.65 13500 0 -76496.338 0 -76496.338 0.16567812 152159.6 13600 0 -76496.338 0 -76496.338 -0.026084188 152159.59 13700 0 -76496.338 0 -76496.338 -0.19238386 152159.68 13800 0 -76496.338 0 -76496.338 -0.080171268 152159.65 13900 0 -76496.338 0 -76496.338 0.39560961 152159.65 14000 0 -76496.338 0 -76496.338 -0.0044005049 152159.73 14100 0 -76496.338 0 -76496.338 -0.28074636 152159.75 14200 0 -76496.338 0 -76496.338 6.0129364 152159.47 14300 0 -76496.338 0 -76496.338 -0.25754092 152159.83 14400 0 -76496.338 0 -76496.338 0.33145401 152159.78 14500 0 -76496.338 0 -76496.338 -5.6077965 152160.14 14600 0 -76496.338 0 -76496.338 -0.024326146 152159.84 14700 0 -76496.338 0 -76496.338 -0.045499488 152159.84 14800 0 -76496.338 0 -76496.338 -0.011120943 152159.85 14900 0 -76496.338 0 -76496.338 -0.12977819 152159.88 15000 0 -76496.338 0 -76496.338 0.15783851 152159.87 15100 0 -76496.338 0 -76496.338 1.8484878 152159.82 15200 0 -76496.338 0 -76496.338 0.56619111 152159.9 15300 0 -76496.338 0 -76496.338 -0.0066209263 152159.94 15400 0 -76496.338 0 -76496.338 -0.042323941 152160 15500 0 -76496.338 0 -76496.338 1.9548346 152159.89 15600 0 -76496.338 0 -76496.338 -0.059398039 152160 15700 0 -76496.338 0 -76496.338 0.027829086 152159.99 15800 0 -76496.338 0 -76496.338 -0.41649775 152160.02 15900 0 -76496.338 0 -76496.338 -0.3186715 152160.02 16000 0 -76496.338 0 -76496.338 -0.020488387 152160 16100 0 -76496.338 0 -76496.338 0.81818743 152159.96 16200 0 -76496.338 0 -76496.338 -0.0053781043 152160.01 16300 0 -76496.338 0 -76496.338 -0.040648115 152160.03 16400 0 -76496.338 0 -76496.338 0.33402308 152160.03 16500 0 -76496.338 0 -76496.338 -0.65888267 152160.09 16600 0 -76496.338 0 -76496.338 -0.17684523 152160.07 16700 0 -76496.338 0 -76496.338 0.27800024 152160.1 16800 0 -76496.338 0 -76496.338 -0.012484203 152160.14 16900 0 -76496.338 0 -76496.338 0.022821948 152160.15 17000 0 -76496.338 0 -76496.338 -0.012128323 152160.14 17100 0 -76496.338 0 -76496.338 -0.0096762683 152160.16 17200 0 -76496.338 0 -76496.338 -0.36328151 152160.24 17300 0 -76496.338 0 -76496.338 -0.080143993 152160.16 17400 0 -76496.338 0 -76496.338 -0.029598868 152160.16 17500 0 -76496.338 0 -76496.338 0.66295962 152160.13 17600 0 -76496.338 0 -76496.338 0.88558782 152160.12 17700 0 -76496.338 0 -76496.338 0.40126801 152160.16 17800 0 -76496.338 0 -76496.338 -0.051470266 152160.18 17900 0 -76496.338 0 -76496.338 -0.14498536 152160.22 18000 0 -76496.338 0 -76496.338 0.3522712 152160.18 18100 0 -76496.338 0 -76496.338 0.027462364 152160.18 18200 0 -76496.338 0 -76496.338 -0.082550137 152160.19 18300 0 -76496.338 0 -76496.338 0.095208284 152160.18 18400 0 -76496.338 0 -76496.338 0.10833913 152160.18 18500 0 -76496.338 0 -76496.338 -0.17187192 152160.2 18600 0 -76496.338 0 -76496.338 -0.013048058 152160.21 18700 0 -76496.338 0 -76496.338 0.052672556 152160.2 18800 0 -76496.338 0 -76496.338 -0.041484722 152160.21 18900 0 -76496.338 0 -76496.338 0.12747284 152160.2 19000 0 -76496.338 0 -76496.338 -0.020433817 152160.2 19100 0 -76496.338 0 -76496.338 -0.019676703 152160.21 19200 0 -76496.338 0 -76496.338 0.019106521 152160.2 19300 0 -76496.338 0 -76496.338 -0.24494855 152160.22 19400 0 -76496.338 0 -76496.338 -0.0044276337 152160.2 19500 0 -76496.338 0 -76496.338 0.0044943924 152160.2 19600 0 -76496.338 0 -76496.338 0.041937545 152160.2 19700 0 -76496.338 0 -76496.338 -0.0075900715 152160.2 19800 0 -76496.338 0 -76496.338 0.014854979 152160.2 19900 0 -76496.338 0 -76496.338 -0.18671564 152160.21 20000 0 -76496.338 0 -76496.338 -0.021919574 152160.21 20100 0 -76496.338 0 -76496.338 -0.025476261 152160.21 20200 0 -76496.338 0 -76496.338 -0.00075301951 152160.2 20300 0 -76496.338 0 -76496.338 0.45205176 152160.18 20400 0 -76496.338 0 -76496.338 0.008864316 152160.2 20500 0 -76496.338 0 -76496.338 -0.018560426 152160.21 20600 0 -76496.338 0 -76496.338 -0.0024880704 152160.2 20700 0 -76496.338 0 -76496.338 0.00082940649 152160.2 20800 0 -76496.338 0 -76496.338 0.11325645 152160.2 20900 0 -76496.338 0 -76496.338 0.030452504 152160.2 21000 0 -76496.338 0 -76496.338 -0.052018682 152160.21 21100 0 -76496.338 0 -76496.338 0.010875189 152160.2 21200 0 -76496.338 0 -76496.338 0.0063909139 152160.2 21300 0 -76496.338 0 -76496.338 0.0037158139 152160.21 21400 0 -76496.338 0 -76496.338 -0.0066077234 152160.21 21500 0 -76496.338 0 -76496.338 0.0021609202 152160.2 21600 0 -76496.338 0 -76496.338 0.3093939 152160.19 21700 0 -76496.338 0 -76496.338 0.015020884 152160.2 21800 0 -76496.338 0 -76496.338 0.0077568059 152160.2 21900 0 -76496.338 0 -76496.338 0.036232367 152160.2 22000 0 -76496.338 0 -76496.338 -0.01532214 152160.21 22100 0 -76496.338 0 -76496.338 0.049784614 152160.2 22200 0 -76496.338 0 -76496.338 0.07407582 152160.2 22300 0 -76496.338 0 -76496.338 0.1251536 152160.2 22400 0 -76496.338 0 -76496.338 0.050020546 152160.2 22500 0 -76496.338 0 -76496.338 -0.013936041 152160.2 22600 0 -76496.338 0 -76496.338 -0.3105022 152160.22 22700 0 -76496.338 0 -76496.338 0.00016745969 152160.2 22800 0 -76496.338 0 -76496.338 -0.060771318 152160.21 22900 0 -76496.338 0 -76496.338 -0.061776021 152160.21 23000 0 -76496.338 0 -76496.338 -0.00064299608 152160.21 23100 0 -76496.338 0 -76496.338 -0.01221994 152160.21 23200 0 -76496.338 0 -76496.338 -0.1280882 152160.22 23300 0 -76496.338 0 -76496.338 -0.0060260922 152160.21 23400 0 -76496.338 0 -76496.338 -0.081194931 152160.22 23500 0 -76496.338 0 -76496.338 0.15173986 152160.2 23600 0 -76496.338 0 -76496.338 0.057609918 152160.21 23700 0 -76496.338 0 -76496.338 0.034249789 152160.21 23800 0 -76496.338 0 -76496.338 0.0062982731 152160.21 23900 0 -76496.338 0 -76496.338 0.10522549 152160.21 24000 0 -76496.338 0 -76496.338 0.0120385 152160.21 24100 0 -76496.338 0 -76496.338 0.0089593451 152160.21 24200 0 -76496.338 0 -76496.338 0.0062898398 152160.21 24300 0 -76496.338 0 -76496.338 -0.0058949561 152160.21 24400 0 -76496.338 0 -76496.338 -0.0012280171 152160.21 24500 0 -76496.338 0 -76496.338 0.020545038 152160.21 24600 0 -76496.338 0 -76496.338 -0.0083794955 152160.21 24700 0 -76496.338 0 -76496.338 -0.01269229 152160.21 24800 0 -76496.338 0 -76496.338 -0.027602305 152160.21 24900 0 -76496.338 0 -76496.338 -0.0040011671 152160.21 25000 0 -76496.338 0 -76496.338 0.014366705 152160.21 25100 0 -76496.338 0 -76496.338 -0.0016459508 152160.21 25180 0 -76496.338 0 -76496.338 -0.024174686 152160.21 Loop time of 185.185 on 32 procs for 12152 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1545261 -76496.3383373 -76496.3383373 Force two-norm initial, final = 328.966 0.00421354 Force max component initial, final = 310.532 0.00307022 Final line search alpha, max atom move = 0.000704338 2.16247e-06 Iterations, force evaluations = 12152 37366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.09 | 135.36 | 148.08 | 123.9 | 73.10 Neigh | 6.87 | 15.058 | 17.838 | 97.0 | 8.13 Comm | 11.314 | 25.344 | 58.103 | 333.3 | 13.69 Output | 0.011858 | 0.012067 | 0.013035 | 0.2 | 0.01 Modify | 0.051013 | 0.072045 | 0.095751 | 4.5 | 0.04 Other | | 9.337 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39932 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 8296 Dangerous builds = 5988 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25180 0 -76496.338 0 -76496.338 -0.024174686 152160.21 25200 0 -76496.338 0 -76496.338 -0.0091200551 152160.21 25300 0 -76496.338 0 -76496.338 -0.0014847453 152160.21 25400 0 -76496.338 0 -76496.338 -0.00051211755 152160.21 25500 0 -76496.338 0 -76496.338 -0.020134107 152160.21 25600 0 -76496.338 0 -76496.338 -0.02205027 152160.21 25700 0 -76496.338 0 -76496.338 -0.13817271 152160.22 25800 0 -76496.338 0 -76496.338 0.00087745379 152160.21 25900 0 -76496.338 0 -76496.338 -0.0029105859 152160.21 26000 0 -76496.338 0 -76496.338 -0.064213692 152160.21 26100 0 -76496.338 0 -76496.338 -0.0040949273 152160.21 26200 0 -76496.338 0 -76496.338 -0.039886515 152160.21 26300 0 -76496.338 0 -76496.338 0.024058955 152160.21 26400 0 -76496.338 0 -76496.338 -0.0034293547 152160.21 26500 0 -76496.338 0 -76496.338 -0.01732804 152160.21 26600 0 -76496.338 0 -76496.338 0.26553207 152160.2 26700 0 -76496.338 0 -76496.338 -0.0053221282 152160.21 26800 0 -76496.338 0 -76496.338 -0.25357513 152160.22 26900 0 -76496.338 0 -76496.338 -0.069265733 152160.21 27000 0 -76496.338 0 -76496.338 -0.014314704 152160.21 27100 0 -76496.338 0 -76496.338 -0.0020912965 152160.21 27200 0 -76496.338 0 -76496.338 -0.1735111 152160.22 27300 0 -76496.338 0 -76496.338 -0.0097382287 152160.21 27400 0 -76496.338 0 -76496.338 -0.23185398 152160.22 27500 0 -76496.338 0 -76496.338 -0.00019199219 152160.21 27600 0 -76496.338 0 -76496.338 -0.049700813 152160.21 27700 0 -76496.338 0 -76496.338 -0.00082477961 152160.21 27800 0 -76496.338 0 -76496.338 0.017674771 152160.21 27900 0 -76496.338 0 -76496.338 0.0091733798 152160.21 28000 0 -76496.338 0 -76496.338 -0.0057557275 152160.21 28100 0 -76496.338 0 -76496.338 1.1173114e-05 152160.21 28200 0 -76496.338 0 -76496.338 0.14368476 152160.2 28249 0 -76496.338 0 -76496.338 0.0062125533 152160.21 Loop time of 39.4453 on 32 procs for 3069 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.3383373 -76496.3383375 -76496.3383375 Force two-norm initial, final = 0.00421236 0.0035488 Force max component initial, final = 0.00306846 0.00315514 Final line search alpha, max atom move = 0.000976562 3.08119e-06 Iterations, force evaluations = 3069 8128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.57 | 29.314 | 32.214 | 61.1 | 74.32 Neigh | 1.1551 | 2.5334 | 3.0014 | 39.8 | 6.42 Comm | 2.4331 | 5.4241 | 12.546 | 156.9 | 13.75 Output | 0.0030046 | 0.0030706 | 0.0033154 | 0.1 | 0.01 Modify | 0.011693 | 0.015601 | 0.02039 | 2.0 | 0.04 Other | | 2.155 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39932 max 17974 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 1396 Dangerous builds = 896 print "GAMMA: $a $b ${ener}" GAMMA: 0 43 -76496.3383375066 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 44*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-44y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.758 0 -76376.758 -250.57572 100 0 -76433.303 0 -76433.303 -147.39246 200 0 -76434.392 0 -76434.392 251.97289 300 0 -76435.082 0 -76435.082 618.5349 400 0 -76435.574 0 -76435.574 732.38737 500 0 -76444.033 0 -76444.033 448.39968 600 0 -76464.165 0 -76464.165 -1750.7207 700 0 -76483.098 0 -76483.098 -2626.66 800 0 -76489.904 0 -76489.904 -3212.2534 900 0 -76493.301 0 -76493.301 -2741.8016 1000 0 -76496 0 -76496 -508.63416 1100 0 -76496.136 0 -76496.136 133.00844 1200 0 -76496.139 0 -76496.139 149.47225 1300 0 -76496.158 0 -76496.158 504.14883 1400 0 -76496.16 0 -76496.16 529.59285 1500 0 -76496.16 0 -76496.16 562.44436 1600 0 -76496.161 0 -76496.161 579.34319 1700 0 -76496.162 0 -76496.162 750.77315 1800 0 -76496.162 0 -76496.162 741.04036 1900 0 -76496.162 0 -76496.162 726.95035 2000 0 -76496.162 0 -76496.162 718.95676 2100 0 -76496.162 0 -76496.162 718.19776 2200 0 -76496.162 0 -76496.162 696.73927 2300 0 -76496.162 0 -76496.162 698.62716 2400 0 -76496.162 0 -76496.162 700.18894 2500 0 -76496.162 0 -76496.162 701.86047 2600 0 -76496.162 0 -76496.162 702.89247 2700 0 -76496.162 0 -76496.162 705.08275 2745 0 -76496.162 0 -76496.162 706.07807 Loop time of 38.7571 on 32 procs for 2745 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.757696 -76496.1617196 -76496.1617196 Force two-norm initial, final = 29.5555 8.82826e-05 Force max component initial, final = 3.71591 1.07499e-05 Final line search alpha, max atom move = 1 1.07499e-05 Iterations, force evaluations = 2745 8902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 31.583 | 35.133 | 77.4 | 81.49 Neigh | 0.0058072 | 0.012915 | 0.015329 | 2.9 | 0.03 Comm | 2.6332 | 5.8637 | 13.574 | 162.3 | 15.13 Output | 0.0026021 | 0.0026783 | 0.0028794 | 0.1 | 0.01 Modify | 0.011985 | 0.019114 | 0.031089 | 3.9 | 0.05 Other | | 1.276 | | | 3.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2626.12 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34070.7 ave 39692 max 17827 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090262 Ave neighs/atom = 126.188 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2745 0 -76496.162 0 -76496.162 706.07807 2747 0 -76496.162 0 -76496.162 706.0773 Loop time of 0.0363377 on 32 procs for 2 steps with 8640 atoms 53.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1617196 -76496.1617196 -76496.1617196 Force two-norm initial, final = 8.82826e-05 6.3194e-05 Force max component initial, final = 1.07499e-05 1.11883e-05 Final line search alpha, max atom move = 1 1.11883e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013088 | 0.018309 | 0.020376 | 1.9 | 50.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012884 | 0.0033083 | 0.0080612 | 4.1 | 9.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.0535e-05 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01471 | | | 40.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2747 0 -76496.162 0 -76496.162 706.0773 152119.73 2800 0 -76496.341 0 -76496.341 -3.9387054 152160.02 2900 0 -76496.342 0 -76496.342 -0.14689634 152159.41 3000 0 -76496.342 0 -76496.342 1.6986749 152159.42 3100 0 -76496.342 0 -76496.342 -0.22090065 152159.46 3200 0 -76496.342 0 -76496.342 -0.69847489 152159.53 3300 0 -76496.342 0 -76496.342 4.1541556 152159.23 3400 0 -76496.342 0 -76496.342 -0.12546959 152159.57 3500 0 -76496.343 0 -76496.343 0.72944484 152159.57 3600 0 -76496.343 0 -76496.343 -0.18272246 152159.67 3700 0 -76496.343 0 -76496.343 0.43208202 152159.62 3800 0 -76496.343 0 -76496.343 -0.39665867 152159.68 3900 0 -76496.343 0 -76496.343 -0.28029172 152159.68 4000 0 -76496.343 0 -76496.343 0.0057240781 152159.85 4100 0 -76496.343 0 -76496.343 -0.42447234 152159.87 4200 0 -76496.343 0 -76496.343 9.6982344 152159.37 4300 0 -76496.343 0 -76496.343 -0.0351113 152159.9 4400 0 -76496.343 0 -76496.343 -0.048967987 152159.9 4500 0 -76496.343 0 -76496.343 -0.017934646 152159.91 4600 0 -76496.343 0 -76496.343 0.068505851 152159.93 4700 0 -76496.343 0 -76496.343 0.0002764821 152159.93 4800 0 -76496.343 0 -76496.343 -0.14472103 152159.94 4900 0 -76496.343 0 -76496.343 -0.20792236 152160.09 5000 0 -76496.343 0 -76496.343 0.089895333 152160.08 5100 0 -76496.343 0 -76496.343 -0.039272575 152160.09 5200 0 -76496.343 0 -76496.343 0.01744728 152160.09 5300 0 -76496.343 0 -76496.343 0.63031273 152160.05 5400 0 -76496.343 0 -76496.343 -0.0072870926 152160.08 5500 0 -76496.343 0 -76496.343 -0.97607171 152160.12 5600 0 -76496.343 0 -76496.343 -0.28117149 152160.09 5700 0 -76496.343 0 -76496.343 -3.1047281 152160.23 5800 0 -76496.343 0 -76496.343 -0.40266036 152160.09 5900 0 -76496.343 0 -76496.343 -0.072352723 152160.07 6000 0 -76496.343 0 -76496.343 0.78371571 152159.92 6100 0 -76496.343 0 -76496.343 -0.45731402 152159.99 6200 0 -76496.343 0 -76496.343 -0.012031119 152160.03 6300 0 -76496.343 0 -76496.343 -0.058435274 152160.03 6400 0 -76496.343 0 -76496.343 -0.13043952 152160.04 6500 0 -76496.343 0 -76496.343 -0.0070351424 152160.03 6600 0 -76496.343 0 -76496.343 0.10129979 152160.02 6700 0 -76496.343 0 -76496.343 -0.0057040561 152160.03 6800 0 -76496.343 0 -76496.343 -0.41665485 152160.05 6900 0 -76496.343 0 -76496.343 -0.0012257515 152160.03 7000 0 -76496.343 0 -76496.343 -0.013894824 152160.03 7100 0 -76496.343 0 -76496.343 0.12773871 152160.02 7200 0 -76496.343 0 -76496.343 0.0099574421 152160.02 7300 0 -76496.343 0 -76496.343 -0.21542737 152160.03 7400 0 -76496.343 0 -76496.343 0.0084854144 152160.02 7500 0 -76496.343 0 -76496.343 -0.19438463 152160.03 7600 0 -76496.343 0 -76496.343 0.018068999 152160.02 7700 0 -76496.343 0 -76496.343 -0.033667146 152160.02 7800 0 -76496.343 0 -76496.343 0.069400179 152160.02 7900 0 -76496.343 0 -76496.343 -0.086847665 152160.02 8000 0 -76496.343 0 -76496.343 0.0097259346 152160.02 8100 0 -76496.343 0 -76496.343 -0.22451912 152160.03 8200 0 -76496.343 0 -76496.343 0.16584736 152160.01 8300 0 -76496.343 0 -76496.343 -0.011871319 152160.02 8400 0 -76496.343 0 -76496.343 -0.0011924013 152160.02 8500 0 -76496.343 0 -76496.343 -0.022868115 152160.02 8600 0 -76496.343 0 -76496.343 -0.16583861 152160.03 8700 0 -76496.343 0 -76496.343 -0.03730656 152160.02 8800 0 -76496.343 0 -76496.343 -0.12279085 152160.03 8900 0 -76496.343 0 -76496.343 -0.02038663 152160.05 9000 0 -76496.343 0 -76496.343 0.010578981 152160.03 9100 0 -76496.343 0 -76496.343 0.021655502 152160.03 9200 0 -76496.343 0 -76496.343 0.023487548 152160.03 9300 0 -76496.343 0 -76496.343 0.00065939281 152160.03 9400 0 -76496.343 0 -76496.343 0.0020960138 152160.03 9500 0 -76496.343 0 -76496.343 0.045629928 152160.03 9600 0 -76496.343 0 -76496.343 -0.0055068666 152160.03 9700 0 -76496.343 0 -76496.343 -0.0016814372 152160.03 9800 0 -76496.343 0 -76496.343 0.045151541 152160.03 9900 0 -76496.343 0 -76496.343 -0.032608102 152160.04 10000 0 -76496.343 0 -76496.343 0.035428652 152160.03 10100 0 -76496.343 0 -76496.343 -0.0042911304 152160.03 10200 0 -76496.343 0 -76496.343 -0.0029004022 152160.03 10300 0 -76496.343 0 -76496.343 0.11321264 152160.03 10400 0 -76496.343 0 -76496.343 -0.0093394247 152160.03 10500 0 -76496.343 0 -76496.343 -0.38153353 152160.05 10600 0 -76496.343 0 -76496.343 -0.0092836189 152160.03 10700 0 -76496.343 0 -76496.343 -0.029810473 152160.03 10800 0 -76496.343 0 -76496.343 -0.00071682902 152160.03 10900 0 -76496.343 0 -76496.343 0.05520783 152160.03 11000 0 -76496.343 0 -76496.343 -0.10600139 152160.04 11100 0 -76496.343 0 -76496.343 0.042521682 152160.03 11200 0 -76496.343 0 -76496.343 0.0029171626 152160.03 11300 0 -76496.343 0 -76496.343 -0.0043075356 152160.03 11400 0 -76496.343 0 -76496.343 -0.0044285944 152160.03 11500 0 -76496.343 0 -76496.343 0.0097024997 152160.03 11600 0 -76496.343 0 -76496.343 0.025646625 152160.03 11700 0 -76496.343 0 -76496.343 -0.0048338546 152160.03 11800 0 -76496.343 0 -76496.343 0.0039331057 152160.03 11900 0 -76496.343 0 -76496.343 -0.045303764 152160.04 12000 0 -76496.343 0 -76496.343 -0.014574926 152160.03 12100 0 -76496.343 0 -76496.343 -0.003044585 152160.03 12200 0 -76496.343 0 -76496.343 -0.021091245 152160.03 12300 0 -76496.343 0 -76496.343 -0.21478862 152160.04 12400 0 -76496.343 0 -76496.343 -0.0056579529 152160.03 12500 0 -76496.343 0 -76496.343 -0.038457239 152160.04 12600 0 -76496.343 0 -76496.343 0.00076292226 152160.03 12700 0 -76496.343 0 -76496.343 -0.50629248 152160.06 12800 0 -76496.343 0 -76496.343 0.014191781 152160.03 12900 0 -76496.343 0 -76496.343 -0.069313462 152160.04 13000 0 -76496.343 0 -76496.343 -0.0041198566 152160.03 13060 0 -76496.343 0 -76496.343 -0.011360176 152160.03 Loop time of 149.756 on 32 procs for 10313 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1617196 -76496.3428122 -76496.3428122 Force two-norm initial, final = 326.687 0.00536667 Force max component initial, final = 308.501 0.00393351 Final line search alpha, max atom move = 0.000356509 1.40233e-06 Iterations, force evaluations = 10313 30194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.744 | 108.79 | 119.23 | 110.0 | 72.65 Neigh | 5.7333 | 12.552 | 14.706 | 88.5 | 8.38 Comm | 9.1362 | 20.655 | 46.792 | 295.8 | 13.79 Output | 0.010066 | 0.010218 | 0.011016 | 0.2 | 0.01 Modify | 0.041763 | 0.061553 | 0.088865 | 4.8 | 0.04 Other | | 7.684 | | | 5.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39754 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 6894 Dangerous builds = 4903 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13060 0 -76496.343 0 -76496.343 -0.011360176 152160.03 13100 0 -76496.343 0 -76496.343 -0.28014784 152160.05 13200 0 -76496.343 0 -76496.343 0.0042037091 152160.03 13300 0 -76496.343 0 -76496.343 -0.027299155 152160.03 13400 0 -76496.343 0 -76496.343 -0.00077203839 152160.03 13500 0 -76496.343 0 -76496.343 -0.010219104 152160.03 13600 0 -76496.343 0 -76496.343 -0.0071465207 152160.03 13700 0 -76496.343 0 -76496.343 -0.28009196 152160.05 13800 0 -76496.343 0 -76496.343 0.020804149 152160.03 13900 0 -76496.343 0 -76496.343 -0.0067006495 152160.03 14000 0 -76496.343 0 -76496.343 0.001487266 152160.03 14100 0 -76496.343 0 -76496.343 -0.001144313 152160.03 14200 0 -76496.343 0 -76496.343 0.11207822 152160.03 14217 0 -76496.343 0 -76496.343 -0.019612099 152160.03 Loop time of 15.5286 on 32 procs for 1157 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.3428122 -76496.3428125 -76496.3428125 Force two-norm initial, final = 0.00536727 0.00874753 Force max component initial, final = 0.00393296 0.0069518 Final line search alpha, max atom move = 0.000151022 1.04988e-06 Iterations, force evaluations = 1157 3209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9047 | 11.497 | 12.647 | 37.7 | 74.04 Neigh | 0.48818 | 1.0709 | 1.2537 | 25.8 | 6.90 Comm | 0.94182 | 2.1398 | 4.9419 | 98.1 | 13.78 Output | 0.0011621 | 0.0011971 | 0.0013061 | 0.1 | 0.01 Modify | 0.004427 | 0.0063793 | 0.008219 | 1.2 | 0.04 Other | | 0.8136 | | | 5.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39754 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 588 Dangerous builds = 388 print "GAMMA: $a $b ${ener}" GAMMA: 0 44 -76496.3428124673 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 45*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-45y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.623 0 -76376.623 -244.6609 100 0 -76432.846 0 -76432.846 -148.39249 200 0 -76434.245 0 -76434.245 300.26244 300 0 -76434.985 0 -76434.985 669.28112 400 0 -76435.057 0 -76435.057 804.73887 500 0 -76435.694 0 -76435.694 807.21548 600 0 -76445.176 0 -76445.176 397.46729 700 0 -76465.056 0 -76465.056 -1683.261 800 0 -76483.593 0 -76483.593 -2669.3132 900 0 -76490.285 0 -76490.285 -3057.7795 1000 0 -76494.608 0 -76494.608 -1980.5238 1100 0 -76496.101 0 -76496.101 -91.074211 1200 0 -76496.123 0 -76496.123 63.563393 1300 0 -76496.13 0 -76496.13 139.70831 1400 0 -76496.146 0 -76496.146 369.10118 1500 0 -76496.151 0 -76496.151 522.97264 1600 0 -76496.151 0 -76496.151 537.90777 1700 0 -76496.152 0 -76496.152 566.62823 1800 0 -76496.152 0 -76496.152 616.02147 1900 0 -76496.152 0 -76496.152 634.34331 2000 0 -76496.153 0 -76496.153 659.81889 2100 0 -76496.153 0 -76496.153 664.97398 2200 0 -76496.153 0 -76496.153 670.17534 2300 0 -76496.153 0 -76496.153 673.80528 2400 0 -76496.153 0 -76496.153 679.51466 2500 0 -76496.153 0 -76496.153 687.54899 2600 0 -76496.153 0 -76496.153 691.15298 2700 0 -76496.153 0 -76496.153 698.9459 2800 0 -76496.153 0 -76496.153 699.60657 2900 0 -76496.153 0 -76496.153 700.13105 3000 0 -76496.153 0 -76496.153 700.80443 3100 0 -76496.153 0 -76496.153 701.13531 3200 0 -76496.153 0 -76496.153 701.55273 3300 0 -76496.153 0 -76496.153 701.8404 3400 0 -76496.153 0 -76496.153 703.41593 3500 0 -76496.153 0 -76496.153 703.46284 3600 0 -76496.153 0 -76496.153 703.6156 3700 0 -76496.153 0 -76496.153 703.64825 3800 0 -76496.153 0 -76496.153 703.70202 3900 0 -76496.153 0 -76496.153 703.66114 4000 0 -76496.153 0 -76496.153 703.66229 4100 0 -76496.153 0 -76496.153 703.66007 4200 0 -76496.153 0 -76496.153 703.65741 4300 0 -76496.153 0 -76496.153 703.65172 4400 0 -76496.153 0 -76496.153 703.66214 4498 0 -76496.153 0 -76496.153 703.66338 Loop time of 68.0372 on 32 procs for 4498 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.6227491 -76496.1529313 -76496.1529313 Force two-norm initial, final = 29.5392 9.79958e-05 Force max component initial, final = 3.71591 1.57695e-05 Final line search alpha, max atom move = 1 1.57695e-05 Iterations, force evaluations = 4498 15495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.739 | 55.561 | 61.728 | 102.4 | 81.66 Neigh | 0.0059302 | 0.012969 | 0.015505 | 2.9 | 0.02 Comm | 4.4359 | 10.175 | 23.515 | 215.5 | 14.96 Output | 0.004205 | 0.0043739 | 0.0046532 | 0.1 | 0.01 Modify | 0.026309 | 0.031936 | 0.040568 | 2.0 | 0.05 Other | | 2.252 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2614.75 ave 2962 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34073.3 ave 39935 max 17802 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090346 Ave neighs/atom = 126.197 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4498 0 -76496.153 0 -76496.153 703.66338 4499 0 -76496.153 0 -76496.153 703.66492 Loop time of 0.0288957 on 32 procs for 1 steps with 8640 atoms 47.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1529313 -76496.1529313 -76496.1529313 Force two-norm initial, final = 9.79958e-05 9.26676e-05 Force max component initial, final = 1.57695e-05 1.81886e-05 Final line search alpha, max atom move = 1 1.81886e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080309 | 0.011389 | 0.012679 | 1.5 | 39.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082088 | 0.0020372 | 0.0051782 | 3.4 | 7.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 6.4373e-06 | 1.1206e-05 | 0.1 | 0.02 Other | | 0.01546 | | | 53.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39905 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4499 0 -76496.153 0 -76496.153 703.66492 152119.73 4500 0 -76496.308 0 -76496.308 -899.11879 152210.06 4600 0 -76496.332 0 -76496.332 -26.874944 152160.87 4700 0 -76496.332 0 -76496.332 -4.6274712 152159.49 4800 0 -76496.332 0 -76496.332 5.2246428 152159.02 4900 0 -76496.332 0 -76496.332 -1.289067 152159.38 5000 0 -76496.332 0 -76496.332 -0.29519547 152159.32 5100 0 -76496.332 0 -76496.332 0.094032568 152159.31 5200 0 -76496.332 0 -76496.332 -0.17782706 152159.32 5300 0 -76496.332 0 -76496.332 -0.20397737 152159.34 5400 0 -76496.332 0 -76496.332 2.9247436 152159.21 5500 0 -76496.332 0 -76496.332 -0.42234508 152159.43 5600 0 -76496.333 0 -76496.333 -0.052238826 152159.64 5700 0 -76496.333 0 -76496.333 0.010534981 152159.66 5800 0 -76496.333 0 -76496.333 0.029481181 152159.69 5900 0 -76496.333 0 -76496.333 -0.086498232 152159.72 6000 0 -76496.333 0 -76496.333 0.15367934 152159.72 6100 0 -76496.333 0 -76496.333 -0.052084776 152159.72 6200 0 -76496.333 0 -76496.333 0.82752214 152159.73 6300 0 -76496.333 0 -76496.333 0.0085145114 152159.77 6400 0 -76496.333 0 -76496.333 -1.1200056 152159.83 6500 0 -76496.333 0 -76496.333 0.017352412 152159.77 6600 0 -76496.333 0 -76496.333 0.33027389 152159.75 6700 0 -76496.333 0 -76496.333 -0.042844068 152159.77 6800 0 -76496.333 0 -76496.333 -0.22343658 152159.81 6900 0 -76496.333 0 -76496.333 0.2342836 152159.77 7000 0 -76496.333 0 -76496.333 3.8537456 152159.64 7100 0 -76496.333 0 -76496.333 -0.0052803751 152159.84 7200 0 -76496.333 0 -76496.333 -0.29713396 152159.85 7300 0 -76496.333 0 -76496.333 0.16404466 152159.82 7400 0 -76496.333 0 -76496.333 0.050763068 152159.83 7500 0 -76496.333 0 -76496.333 0.021088957 152159.83 7600 0 -76496.333 0 -76496.333 -0.25092633 152159.84 7700 0 -76496.333 0 -76496.333 0.028269538 152159.83 7800 0 -76496.333 0 -76496.333 0.096723093 152159.82 7900 0 -76496.333 0 -76496.333 -0.026378046 152159.83 8000 0 -76496.333 0 -76496.333 -0.054377018 152159.83 8100 0 -76496.333 0 -76496.333 -0.0002622153 152159.83 8200 0 -76496.333 0 -76496.333 0.34397467 152159.82 8300 0 -76496.333 0 -76496.333 -0.079757428 152159.84 8400 0 -76496.333 0 -76496.333 -0.45921991 152159.87 8500 0 -76496.333 0 -76496.333 0.015782307 152159.84 8600 0 -76496.333 0 -76496.333 -0.65794134 152159.88 8616 0 -76453.613 0 -76453.613 -402.01942 152159.84 Loop time of 68.1746 on 32 procs for 4117 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1529313 -76496.3327698 -76453.6128601 Force two-norm initial, final = 325.608 67.6597 Force max component initial, final = 307.5 46.7896 Final line search alpha, max atom move = 0.00012207 0.00571162 Iterations, force evaluations = 4117 13146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.934 | 48.345 | 52.507 | 66.6 | 70.91 Neigh | 3.3307 | 7.2166 | 8.6474 | 67.4 | 10.59 Comm | 4.1939 | 9.1219 | 20.828 | 196.7 | 13.38 Output | 0.0041187 | 0.0041928 | 0.0044615 | 0.1 | 0.01 Modify | 0.019331 | 0.026135 | 0.034647 | 2.5 | 0.04 Other | | 3.461 | | | 5.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.1 ave 39913 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090050 Ave neighs/atom = 126.163 Neighbor list builds = 3954 Dangerous builds = 3083 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8616 0 -76496.333 0 -76496.333 0.021687771 152159.84 8700 0 -76496.333 0 -76496.333 -0.060310632 152159.84 8800 0 -76496.333 0 -76496.333 0.057106846 152159.83 8900 0 -76496.333 0 -76496.333 0.04110289 152159.84 9000 0 -76496.333 0 -76496.333 0.020044341 152159.84 9100 0 -76496.333 0 -76496.333 -0.15060554 152159.85 9200 0 -76496.333 0 -76496.333 -0.067041207 152159.84 9300 0 -76496.333 0 -76496.333 -0.015430931 152159.85 9400 0 -76496.333 0 -76496.333 0.0009845968 152159.85 9500 0 -76496.333 0 -76496.333 -0.15815671 152159.86 9600 0 -76496.333 0 -76496.333 0.0019715097 152159.85 9700 0 -76496.333 0 -76496.333 -0.0308302 152159.84 9800 0 -76496.333 0 -76496.333 0.00079702224 152159.84 9900 0 -76496.333 0 -76496.333 0.00057103002 152159.84 10000 0 -76496.333 0 -76496.333 0.05106166 152159.84 10100 0 -76496.333 0 -76496.333 0.019595595 152159.84 10200 0 -76496.333 0 -76496.333 -0.013522484 152159.85 10300 0 -76496.333 0 -76496.333 -0.018575719 152159.85 10400 0 -76496.333 0 -76496.333 0.033481049 152159.84 10500 0 -76496.333 0 -76496.333 -0.0065039686 152159.85 10600 0 -76496.333 0 -76496.333 -0.00067341489 152159.85 10700 0 -76496.333 0 -76496.333 -0.0040067951 152159.85 10800 0 -76496.333 0 -76496.333 0.098711006 152159.84 10900 0 -76496.333 0 -76496.333 -0.018460697 152159.85 11000 0 -76496.333 0 -76496.333 -0.012755212 152159.85 11100 0 -76496.333 0 -76496.333 0.019433358 152159.85 11200 0 -76496.333 0 -76496.333 -0.011319805 152159.85 11300 0 -76496.333 0 -76496.333 0.0073996222 152159.85 11400 0 -76496.333 0 -76496.333 -0.023713868 152159.85 11500 0 -76496.333 0 -76496.333 0.011551114 152159.85 11600 0 -76496.333 0 -76496.333 -0.049610586 152159.85 11700 0 -76496.333 0 -76496.333 -0.16186275 152159.86 11800 0 -76496.333 0 -76496.333 0.090739287 152159.84 11900 0 -76496.333 0 -76496.333 -0.043626985 152159.85 12000 0 -76496.333 0 -76496.333 0.21085222 152159.84 12100 0 -76496.333 0 -76496.333 0.019995496 152159.85 12200 0 -76496.333 0 -76496.333 -0.033345874 152159.85 12300 0 -76496.333 0 -76496.333 -0.00030574721 152159.85 12400 0 -76496.333 0 -76496.333 0.022570007 152159.85 12500 0 -76496.333 0 -76496.333 0.053509555 152159.85 12600 0 -76496.333 0 -76496.333 -0.098133559 152159.85 12700 0 -76496.333 0 -76496.333 0.04546265 152159.85 12800 0 -76496.333 0 -76496.333 -0.0092100924 152159.85 12900 0 -76496.333 0 -76496.333 -0.024230619 152159.85 13000 0 -76496.333 0 -76496.333 0.0035605937 152159.85 13100 0 -76496.333 0 -76496.333 0.00010734746 152159.85 13200 0 -76496.333 0 -76496.333 0.0017203656 152159.85 13300 0 -76496.333 0 -76496.333 0.13297586 152159.84 13400 0 -76496.333 0 -76496.333 0.035133299 152159.85 13500 0 -76496.333 0 -76496.333 0.035933083 152159.85 13600 0 -76496.333 0 -76496.333 0.098035608 152159.85 13700 0 -76496.333 0 -76496.333 0.14147325 152159.84 13800 0 -76496.333 0 -76496.333 -0.53967065 152159.88 13900 0 -76496.333 0 -76496.333 0.0021906836 152159.85 14000 0 -76496.333 0 -76496.333 -0.083506153 152159.86 14100 0 -76496.333 0 -76496.333 -0.079604739 152159.86 14200 0 -76496.333 0 -76496.333 0.033135002 152159.85 14300 0 -76496.333 0 -76496.333 0.033194277 152159.85 14400 0 -76496.333 0 -76496.333 -0.032049652 152159.85 14500 0 -76496.333 0 -76496.333 -0.0012619652 152159.85 14600 0 -76496.333 0 -76496.333 0.0099637905 152159.85 14700 0 -76496.333 0 -76496.333 -0.20946506 152159.86 14800 0 -76496.333 0 -76496.333 0.36262888 152159.83 14900 0 -76496.333 0 -76496.333 -0.048208057 152159.85 15000 0 -76496.333 0 -76496.333 0.026593547 152159.85 15100 0 -76496.333 0 -76496.333 0.025749894 152159.85 15200 0 -76496.333 0 -76496.333 0.17619103 152159.84 15300 0 -76496.333 0 -76496.333 0.49379093 152159.84 15400 0 -76496.333 0 -76496.333 0.49704242 152159.83 15500 0 -76496.333 0 -76496.333 -0.016104795 152159.86 15600 0 -76496.333 0 -76496.333 -0.061576105 152159.86 15700 0 -76496.333 0 -76496.333 -0.047743235 152159.86 15800 0 -76496.333 0 -76496.333 0.00045731525 152159.86 15900 0 -76496.333 0 -76496.333 -0.018669415 152159.86 16000 0 -76496.333 0 -76496.333 -0.015077145 152159.86 16100 0 -76496.333 0 -76496.333 -0.0039601512 152159.86 16200 0 -76496.333 0 -76496.333 0.021283462 152159.85 16300 0 -76496.333 0 -76496.333 0.0061787821 152159.86 16400 0 -76496.333 0 -76496.333 -0.0043084486 152159.86 16500 0 -76496.333 0 -76496.333 0.048575438 152159.85 16600 0 -76496.333 0 -76496.333 -0.15280603 152159.86 16700 0 -76496.333 0 -76496.333 -0.01053468 152159.86 16800 0 -76496.333 0 -76496.333 -0.046791695 152159.86 16900 0 -76496.333 0 -76496.333 0.01401142 152159.86 17000 0 -76496.333 0 -76496.333 -0.21280082 152159.87 17100 0 -76496.333 0 -76496.333 0.0070985029 152159.86 17200 0 -76496.333 0 -76496.333 0.0011471141 152159.86 17300 0 -76496.333 0 -76496.333 -0.0183692 152159.86 17400 0 -76496.333 0 -76496.333 0.10433558 152159.85 17500 0 -76496.333 0 -76496.333 -0.27123293 152159.87 17600 0 -76496.333 0 -76496.333 0.0029045 152159.86 17700 0 -76496.333 0 -76496.333 -0.0092700717 152159.86 17800 0 -76496.333 0 -76496.333 -0.086786039 152159.86 17900 0 -76496.333 0 -76496.333 0.0051822885 152159.86 18000 0 -76496.333 0 -76496.333 0.010896823 152159.86 18100 0 -76496.333 0 -76496.333 -0.038781288 152159.86 18200 0 -76496.333 0 -76496.333 0.19599986 152159.85 18300 0 -76496.333 0 -76496.333 -0.040810163 152159.86 18400 0 -76496.333 0 -76496.333 -2.610442e-05 152159.86 18500 0 -76496.333 0 -76496.333 -0.0027765789 152159.86 18600 0 -76496.333 0 -76496.333 -0.012867458 152159.86 18700 0 -76496.333 0 -76496.333 -0.018527739 152159.86 18800 0 -76496.333 0 -76496.333 -0.0044418742 152159.86 18900 0 -76496.333 0 -76496.333 0.03399277 152159.85 19000 0 -76496.333 0 -76496.333 -0.0008319477 152159.86 19100 0 -76496.333 0 -76496.333 -0.0045887605 152159.86 19200 0 -76496.333 0 -76496.333 0.0084203007 152159.86 19300 0 -76496.333 0 -76496.333 -0.0024439684 152159.86 19400 0 -76496.333 0 -76496.333 0.00099691323 152159.86 19500 0 -76496.333 0 -76496.333 0.037723215 152159.85 19600 0 -76496.333 0 -76496.333 0.045888768 152159.85 19700 0 -76496.333 0 -76496.333 0.013636897 152159.86 19800 0 -76496.333 0 -76496.333 -0.013111298 152159.86 19900 0 -76496.333 0 -76496.333 -0.0047213378 152159.86 20000 0 -76496.333 0 -76496.333 -0.0085325478 152159.86 20100 0 -76496.333 0 -76496.333 -0.018813319 152159.86 20200 0 -76496.333 0 -76496.333 -0.045327602 152159.86 20300 0 -76496.333 0 -76496.333 -0.09640331 152159.86 20400 0 -76496.333 0 -76496.333 0.039618686 152159.85 20500 0 -76496.333 0 -76496.333 0.034252865 152159.85 20600 0 -76496.333 0 -76496.333 0.066996111 152159.85 20700 0 -76496.333 0 -76496.333 0.0011131015 152159.86 20800 0 -76496.333 0 -76496.333 -0.099163354 152159.86 20900 0 -76496.333 0 -76496.333 -0.0073058867 152159.86 21000 0 -76496.333 0 -76496.333 0.0071144252 152159.86 21100 0 -76496.333 0 -76496.333 -0.033723796 152159.86 21200 0 -76496.333 0 -76496.333 -0.0022497503 152159.86 21300 0 -76496.333 0 -76496.333 -0.0027665242 152159.86 21400 0 -76496.333 0 -76496.333 0.0013745216 152159.86 21500 0 -76496.333 0 -76496.333 -0.0031837857 152159.86 21600 0 -76496.333 0 -76496.333 -0.023655653 152159.86 21700 0 -76496.333 0 -76496.333 -0.007562458 152159.86 21800 0 -76496.333 0 -76496.333 0.06356865 152159.85 21900 0 -76496.333 0 -76496.333 0.010005211 152159.86 22000 0 -76496.333 0 -76496.333 0.030882526 152159.85 22100 0 -76496.333 0 -76496.333 -0.0060446428 152159.86 22200 0 -76496.333 0 -76496.333 0.023134694 152159.85 22300 0 -76496.333 0 -76496.333 0.0090969186 152159.86 22400 0 -76496.333 0 -76496.333 -0.0024981897 152159.86 22500 0 -76496.333 0 -76496.333 -0.0018261574 152159.86 22600 0 -76496.333 0 -76496.333 -0.0012521357 152159.86 22700 0 -76496.333 0 -76496.333 -0.053879852 152159.86 22800 0 -76496.333 0 -76496.333 -0.020040421 152159.86 22900 0 -76496.333 0 -76496.333 -0.0014456683 152159.86 23000 0 -76496.333 0 -76496.333 -0.078305089 152159.86 23100 0 -76496.333 0 -76496.333 0.11457817 152159.85 23200 0 -76496.333 0 -76496.333 -0.0047924363 152159.86 23300 0 -76496.333 0 -76496.333 -0.022514748 152159.86 23400 0 -76496.333 0 -76496.333 -0.058416877 152159.86 23500 0 -76496.333 0 -76496.333 -0.00013869077 152159.86 23600 0 -76496.333 0 -76496.333 0.012160929 152159.86 23700 0 -76496.333 0 -76496.333 -0.0014375144 152159.86 23800 0 -76496.333 0 -76496.333 -0.10134524 152159.86 23900 0 -76496.333 0 -76496.333 -0.00074425266 152159.86 24000 0 -76496.333 0 -76496.333 7.8285805e-06 152159.86 24100 0 -76496.333 0 -76496.333 0.013107493 152159.86 24200 0 -76496.333 0 -76496.333 0.0054548359 152159.86 24300 0 -76496.333 0 -76496.333 -0.010315335 152159.86 24400 0 -76496.333 0 -76496.333 -0.029275986 152159.86 24500 0 -76496.333 0 -76496.333 -0.33593672 152159.87 24600 0 -76496.333 0 -76496.333 0.00084438855 152159.86 24700 0 -76496.333 0 -76496.333 -0.00056489071 152159.86 24800 0 -76496.333 0 -76496.333 0.06070436 152159.85 24900 0 -76496.333 0 -76496.333 -0.010013431 152159.86 25000 0 -76496.333 0 -76496.333 -0.0014581993 152159.86 25100 0 -76496.333 0 -76496.333 0.018110838 152159.85 25200 0 -76496.333 0 -76496.333 -0.010808626 152159.86 25300 0 -76496.333 0 -76496.333 -9.9689829e-05 152159.86 25400 0 -76496.333 0 -76496.333 0.00047765214 152159.86 25500 0 -76496.333 0 -76496.333 -0.034362415 152159.86 25600 0 -76496.333 0 -76496.333 -0.0043181099 152159.86 25700 0 -76496.333 0 -76496.333 -0.0012125858 152159.86 25800 0 -76496.333 0 -76496.333 -0.058150283 152159.86 25900 0 -76496.333 0 -76496.333 0.0001912813 152159.86 26000 0 -76496.333 0 -76496.333 0.0039365477 152159.86 26100 0 -76496.333 0 -76496.333 -0.02057126 152159.86 26200 0 -76496.333 0 -76496.333 -0.0051913133 152159.86 26300 0 -76496.333 0 -76496.333 0.056602808 152159.85 26400 0 -76496.333 0 -76496.333 0.0014894538 152159.86 26500 0 -76496.333 0 -76496.333 0.0098630012 152159.86 26600 0 -76496.333 0 -76496.333 0.004235271 152159.86 26700 0 -76496.333 0 -76496.333 -0.015837333 152159.86 26724 0 -76496.333 0 -76496.333 -0.00014398423 152159.86 Loop time of 233.416 on 32 procs for 18108 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3327698 -76496.3327974 -76496.3327974 Force two-norm initial, final = 0.00739477 9.77187e-05 Force max component initial, final = 0.00632009 3.89892e-05 Final line search alpha, max atom move = 1 3.89892e-05 Iterations, force evaluations = 18108 47066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.07 | 171.32 | 187.55 | 139.9 | 73.40 Neigh | 8.4613 | 18.327 | 21.961 | 107.3 | 7.85 Comm | 14.655 | 31.823 | 72.745 | 373.5 | 13.63 Output | 0.017699 | 0.018185 | 0.019447 | 0.3 | 0.01 Modify | 0.073788 | 0.09717 | 0.12689 | 4.3 | 0.04 Other | | 11.83 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39926 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 10040 Dangerous builds = 6838 print "GAMMA: $a $b ${ener}" GAMMA: 0 45 -76496.3327973993 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 46*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-46y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.043 0 -76377.043 -231.8042 100 0 -76433.872 0 -76433.872 -136.43869 200 0 -76434.715 0 -76434.715 295.24629 300 0 -76435.243 0 -76435.243 648.77523 400 0 -76437.528 0 -76437.528 634.19618 500 0 -76455.611 0 -76455.611 -1114.9812 600 0 -76472.7 0 -76472.7 -1645.6565 700 0 -76487.198 0 -76487.198 -3181.7208 800 0 -76491.189 0 -76491.189 -3285.2695 900 0 -76495.134 0 -76495.134 -1599.9408 1000 0 -76496.079 0 -76496.079 -219.8201 1100 0 -76496.141 0 -76496.141 176.6783 1200 0 -76496.148 0 -76496.148 257.65938 1300 0 -76496.16 0 -76496.16 516.10146 1400 0 -76496.161 0 -76496.161 541.22428 1500 0 -76496.161 0 -76496.161 581.25728 1600 0 -76496.162 0 -76496.162 604.67081 1700 0 -76496.162 0 -76496.162 739.28308 1800 0 -76496.162 0 -76496.162 736.05581 1900 0 -76496.162 0 -76496.162 720.65736 2000 0 -76496.162 0 -76496.162 719.02919 2100 0 -76496.162 0 -76496.162 715.52387 2200 0 -76496.162 0 -76496.162 705.06987 2300 0 -76496.162 0 -76496.162 705.48421 2400 0 -76496.162 0 -76496.162 706.08795 2500 0 -76496.162 0 -76496.162 706.45016 2600 0 -76496.162 0 -76496.162 706.66976 2700 0 -76496.162 0 -76496.162 706.96878 2797 0 -76496.162 0 -76496.162 707.71778 Loop time of 38.2716 on 32 procs for 2797 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76377.0428599 -76496.1623091 -76496.1623091 Force two-norm initial, final = 29.6208 9.85391e-05 Force max component initial, final = 3.71591 2.93356e-05 Final line search alpha, max atom move = 1 2.93356e-05 Iterations, force evaluations = 2797 8696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.325 | 31.135 | 35.022 | 76.4 | 81.35 Neigh | 0.0050826 | 0.011125 | 0.013316 | 2.7 | 0.03 Comm | 2.2086 | 5.773 | 13.157 | 156.0 | 15.08 Output | 0.0026176 | 0.0026904 | 0.0029206 | 0.1 | 0.01 Modify | 0.013338 | 0.017117 | 0.034904 | 2.8 | 0.04 Other | | 1.332 | | | 3.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2632.75 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.9 ave 39929 max 17801 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090237 Ave neighs/atom = 126.185 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2797 0 -76496.162 0 -76496.162 707.71778 2799 0 -76496.162 0 -76496.162 707.71883 Loop time of 0.0341659 on 32 procs for 2 steps with 8640 atoms 61.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1623091 -76496.1623091 -76496.1623091 Force two-norm initial, final = 9.85391e-05 9.39676e-05 Force max component initial, final = 2.93356e-05 2.26328e-05 Final line search alpha, max atom move = 1 2.26328e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013117 | 0.018377 | 0.020445 | 1.9 | 53.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013177 | 0.0032864 | 0.008029 | 4.2 | 9.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 9.7007e-06 | 1.5259e-05 | 0.1 | 0.03 Other | | 0.01249 | | | 36.56 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39897 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2799 0 -76496.162 0 -76496.162 707.71883 152119.73 2800 0 -76496.32 0 -76496.32 -906.05554 152210.6 2900 0 -76496.344 0 -76496.344 0.029207274 152159.43 3000 0 -76496.344 0 -76496.344 -0.026986208 152159.58 3100 0 -76496.344 0 -76496.344 0.012501776 152159.49 3200 0 -76496.344 0 -76496.344 -2.4823645 152159.72 3300 0 -76496.344 0 -76496.344 -0.051378728 152159.59 3400 0 -76496.344 0 -76496.344 -0.055576316 152159.59 3500 0 -76496.344 0 -76496.344 -0.36277423 152159.62 3600 0 -76496.344 0 -76496.344 0.018082539 152159.59 3700 0 -76496.345 0 -76496.345 -0.13032736 152159.73 3800 0 -76496.345 0 -76496.345 0.088848357 152159.76 3900 0 -76496.345 0 -76496.345 0.010965325 152159.78 4000 0 -76496.345 0 -76496.345 -0.75699856 152159.81 4100 0 -76496.345 0 -76496.345 0.0041534375 152159.78 4200 0 -76496.345 0 -76496.345 0.0089336838 152159.81 4300 0 -76496.345 0 -76496.345 -0.077240322 152159.82 4400 0 -76496.345 0 -76496.345 2.4296574 152159.97 4500 0 -76496.345 0 -76496.345 -0.013833934 152159.95 4600 0 -76496.345 0 -76496.345 0.78404986 152160.03 4700 0 -76496.345 0 -76496.345 -0.05505851 152160.07 4800 0 -76496.345 0 -76496.345 -0.33751327 152160.09 4900 0 -76496.345 0 -76496.345 -0.015395847 152160.06 5000 0 -76496.345 0 -76496.345 0.00039637217 152160.06 5100 0 -76496.345 0 -76496.345 0.023008367 152160.06 5200 0 -76496.345 0 -76496.345 -0.10986481 152160.06 5300 0 -76496.345 0 -76496.345 -0.16098697 152160.07 5400 0 -76496.345 0 -76496.345 0.41021295 152160.05 5500 0 -76496.345 0 -76496.345 0.010337676 152160.08 5600 0 -76496.345 0 -76496.345 -0.33030351 152160.12 5700 0 -76496.345 0 -76496.345 -0.084345014 152160.12 5800 0 -76496.345 0 -76496.345 0.091995076 152160.11 5900 0 -76496.345 0 -76496.345 0.022367415 152160.11 6000 0 -76496.345 0 -76496.345 -0.0016865719 152160.11 6100 0 -76496.345 0 -76496.345 0.035328298 152160.11 6200 0 -76496.345 0 -76496.345 -0.0040544387 152160.11 6300 0 -76496.345 0 -76496.345 -0.072699254 152160.11 6400 0 -76496.345 0 -76496.345 0.0084568302 152160.11 6500 0 -76496.345 0 -76496.345 -0.015776289 152160.11 6600 0 -76496.345 0 -76496.345 -0.068543 152160.11 6700 0 -76496.345 0 -76496.345 -0.013106529 152160.11 6800 0 -76496.345 0 -76496.345 -0.00057744032 152160.11 6900 0 -76496.345 0 -76496.345 0.013720573 152160.11 7000 0 -76496.345 0 -76496.345 -0.0014868421 152160.11 7100 0 -76496.345 0 -76496.345 -0.016405346 152160.11 7200 0 -76496.345 0 -76496.345 0.0061100615 152160.11 7300 0 -76496.345 0 -76496.345 -0.0013299771 152160.11 7400 0 -76496.345 0 -76496.345 0.26280458 152160.1 7500 0 -76496.345 0 -76496.345 0.010935495 152160.11 7600 0 -76496.345 0 -76496.345 -0.76357357 152160.15 7700 0 -76496.345 0 -76496.345 0.1269754 152160.1 7800 0 -76496.345 0 -76496.345 0.29651549 152160.09 7900 0 -76496.345 0 -76496.345 -0.0084311969 152160.11 8000 0 -76496.345 0 -76496.345 -0.01612935 152160.11 8100 0 -76496.345 0 -76496.345 0.060433804 152160.11 8200 0 -76496.345 0 -76496.345 0.54695156 152160.08 8300 0 -76496.345 0 -76496.345 -0.022027744 152160.11 8400 0 -76496.345 0 -76496.345 -0.0039281071 152160.11 8500 0 -76496.345 0 -76496.345 0.32129794 152160.09 8600 0 -76496.345 0 -76496.345 -0.26247543 152160.13 8700 0 -76496.345 0 -76496.345 0.014154681 152160.11 8800 0 -76496.345 0 -76496.345 -0.0046969869 152160.11 8900 0 -76496.345 0 -76496.345 0.61463467 152160.08 9000 0 -76496.345 0 -76496.345 0.030214083 152160.11 9100 0 -76496.345 0 -76496.345 0.19229101 152160.1 9200 0 -76496.345 0 -76496.345 -0.0008468786 152160.11 9300 0 -76496.345 0 -76496.345 0.066197577 152160.11 9400 0 -76496.345 0 -76496.345 0.013546592 152160.11 9500 0 -76496.345 0 -76496.345 0.0022194316 152160.11 9600 0 -76496.345 0 -76496.345 0.045264888 152160.11 9700 0 -76496.345 0 -76496.345 0.016802186 152160.11 9800 0 -76496.345 0 -76496.345 -0.0065880072 152160.11 9900 0 -76496.345 0 -76496.345 0.21094583 152160.1 10000 0 -76496.345 0 -76496.345 0.0012362626 152160.11 10100 0 -76496.345 0 -76496.345 -0.14117706 152160.12 10200 0 -76496.345 0 -76496.345 0.096711383 152160.11 10300 0 -76496.345 0 -76496.345 -0.17083022 152160.12 10400 0 -76496.345 0 -76496.345 0.35719296 152160.09 10500 0 -76496.345 0 -76496.345 0.00042421863 152160.11 10600 0 -76496.345 0 -76496.345 0.033099264 152160.11 10700 0 -76496.345 0 -76496.345 0.15783311 152160.11 10800 0 -76496.345 0 -76496.345 0.64720456 152160.08 10900 0 -76496.345 0 -76496.345 0.12545112 152160.11 11000 0 -76496.345 0 -76496.345 0.034146256 152160.11 11100 0 -76496.345 0 -76496.345 0.1176316 152160.11 11200 0 -76496.345 0 -76496.345 0.060208958 152160.11 11300 0 -76496.345 0 -76496.345 0.069535322 152160.11 11400 0 -76496.345 0 -76496.345 0.14514437 152160.11 11500 0 -76496.345 0 -76496.345 0.031684473 152160.11 11600 0 -76496.345 0 -76496.345 0.023521061 152160.12 11700 0 -76496.345 0 -76496.345 0.11655233 152160.11 11800 0 -76496.345 0 -76496.345 0.10265439 152160.11 11900 0 -76496.345 0 -76496.345 0.03682929 152160.12 12000 0 -76496.345 0 -76496.345 0.14853225 152160.11 12100 0 -76496.345 0 -76496.345 0.056837027 152160.11 12200 0 -76496.345 0 -76496.345 0.041214665 152160.11 12300 0 -76496.345 0 -76496.345 0.31091283 152160.09 12400 0 -76496.345 0 -76496.345 0.049275264 152160.12 12500 0 -76496.345 0 -76496.345 0.032887708 152160.12 12600 0 -76496.345 0 -76496.345 0.035324274 152160.12 12700 0 -76496.345 0 -76496.345 0.16228994 152160.11 12800 0 -76496.345 0 -76496.345 0.18534286 152160.1 12900 0 -76496.345 0 -76496.345 0.11960052 152160.11 13000 0 -76496.345 0 -76496.345 0.07575609 152160.11 13100 0 -76496.345 0 -76496.345 0.074643851 152160.11 13200 0 -76496.345 0 -76496.345 0.069439796 152160.11 13300 0 -76496.345 0 -76496.345 0.21054368 152160.11 13400 0 -76496.345 0 -76496.345 0.098594489 152160.11 13500 0 -76496.345 0 -76496.345 0.022292117 152160.12 13600 0 -76496.345 0 -76496.345 0.18836384 152160.11 13700 0 -76496.345 0 -76496.345 0.081013315 152160.11 13800 0 -76496.345 0 -76496.345 0.055492185 152160.12 13900 0 -76496.345 0 -76496.345 0.030330046 152160.12 14000 0 -76496.345 0 -76496.345 0.10266176 152160.11 14100 0 -76496.345 0 -76496.345 0.063998029 152160.11 14200 0 -76496.345 0 -76496.345 0.26464339 152160.1 14300 0 -76496.345 0 -76496.345 0.027696162 152160.12 14400 0 -76496.345 0 -76496.345 0.076263153 152160.11 14500 0 -76496.345 0 -76496.345 0.096910212 152160.11 14600 0 -76496.345 0 -76496.345 0.039214539 152160.12 14700 0 -76496.345 0 -76496.345 0.07635834 152160.11 14800 0 -76496.345 0 -76496.345 0.076074484 152160.11 14900 0 -76496.345 0 -76496.345 0.03304989 152160.12 15000 0 -76496.345 0 -76496.345 0.11891857 152160.11 15100 0 -76496.345 0 -76496.345 0.076455975 152160.11 15200 0 -76496.345 0 -76496.345 0.022757221 152160.12 15300 0 -76496.345 0 -76496.345 0.38764192 152160.1 15400 0 -76496.345 0 -76496.345 0.045382491 152160.12 15500 0 -76496.345 0 -76496.345 0.042171355 152160.12 15600 0 -76496.345 0 -76496.345 0.067879168 152160.12 15700 0 -76496.345 0 -76496.345 0.051659063 152160.12 15800 0 -76496.345 0 -76496.345 0.059064834 152160.12 15900 0 -76496.345 0 -76496.345 0.31878549 152160.1 16000 0 -76496.345 0 -76496.345 0.23958694 152160.1 16100 0 -76496.345 0 -76496.345 0.060371734 152160.12 16200 0 -76496.345 0 -76496.345 0.031404136 152160.12 16300 0 -76496.345 0 -76496.345 0.029977235 152160.12 16400 0 -76496.345 0 -76496.345 0.023600142 152160.12 16500 0 -76496.345 0 -76496.345 0.052048973 152160.12 16600 0 -76496.345 0 -76496.345 0.078916756 152160.12 16700 0 -76496.345 0 -76496.345 0.13464823 152160.11 16800 0 -76496.345 0 -76496.345 0.12263031 152160.11 16900 0 -76496.345 0 -76496.345 0.026594683 152160.12 17000 0 -76496.345 0 -76496.345 0.025255247 152160.12 17100 0 -76496.345 0 -76496.345 0.020153336 152160.12 17200 0 -76496.345 0 -76496.345 0.042084225 152160.12 17300 0 -76496.345 0 -76496.345 0.074984529 152160.12 17400 0 -76496.345 0 -76496.345 -0.097814468 152160.11 17500 0 -76496.345 0 -76496.345 0.44843704 152160.11 17600 0 -76496.345 0 -76496.345 0.20318247 152160.1 17700 0 -76496.345 0 -76496.345 0.015560446 152160.12 17800 0 -76496.345 0 -76496.345 0.030189351 152160.12 17900 0 -76496.345 0 -76496.345 0.062987134 152160.12 18000 0 -76496.345 0 -76496.345 0.041561828 152160.12 18100 0 -76496.345 0 -76496.345 0.042386252 152160.12 18200 0 -76496.345 0 -76496.345 0.022704477 152160.12 18300 0 -76496.345 0 -76496.345 0.04786747 152160.12 18400 0 -76496.345 0 -76496.345 0.056428846 152160.12 18500 0 -76496.345 0 -76496.345 0.081370982 152160.12 18600 0 -76496.345 0 -76496.345 0.092600208 152160.12 18700 0 -76496.345 0 -76496.345 0.075410532 152160.12 18800 0 -76496.345 0 -76496.345 0.010249046 152160.12 18900 0 -76496.345 0 -76496.345 0.31311154 152160.1 19000 0 -76496.345 0 -76496.345 0.42619047 152160.1 19100 0 -76496.345 0 -76496.345 0.086876413 152160.12 19200 0 -76496.345 0 -76496.345 -0.056396739 152160.13 19300 0 -76496.345 0 -76496.345 -0.012083432 152160.12 19400 0 -76496.345 0 -76496.345 -0.0038424643 152160.12 19500 0 -76496.345 0 -76496.345 -0.0046921012 152160.12 19600 0 -76496.345 0 -76496.345 -0.33696219 152160.14 19700 0 -76496.345 0 -76496.345 -0.00036092306 152160.12 19800 0 -76496.345 0 -76496.345 -0.099554888 152160.13 19900 0 -76496.345 0 -76496.345 -0.019815188 152160.12 20000 0 -76496.345 0 -76496.345 -0.007694557 152160.12 20100 0 -76496.345 0 -76496.345 0.029592326 152160.12 20200 0 -76496.345 0 -76496.345 0.026105997 152160.12 20300 0 -76496.345 0 -76496.345 -0.00088175127 152160.12 20400 0 -76496.345 0 -76496.345 -0.1052072 152160.13 20500 0 -76496.345 0 -76496.345 0.026606472 152160.12 20600 0 -76496.345 0 -76496.345 -0.00509617 152160.12 20700 0 -76496.345 0 -76496.345 0.0052338574 152160.12 20800 0 -76496.345 0 -76496.345 -0.0029347683 152160.12 20900 0 -76496.345 0 -76496.345 0.0015398263 152160.12 21000 0 -76496.345 0 -76496.345 -0.0014112187 152160.12 21100 0 -76496.345 0 -76496.345 0.0025127005 152160.12 21200 0 -76496.345 0 -76496.345 -0.16016363 152160.13 21300 0 -76496.345 0 -76496.345 -0.0019834725 152160.12 21400 0 -76496.345 0 -76496.345 0.17573159 152160.11 21438 0 -76496.345 0 -76496.345 -0.023393895 152160.12 Loop time of 274.973 on 32 procs for 18639 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1623091 -76496.3449494 -76496.3449494 Force two-norm initial, final = 327.988 0.0140312 Force max component initial, final = 309.654 0.0108189 Final line search alpha, max atom move = 0.000104866 1.13454e-06 Iterations, force evaluations = 18639 49020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.36 | 182.74 | 199 | 99.3 | 66.46 Neigh | 19.506 | 42.608 | 50.608 | 164.5 | 15.50 Comm | 16.904 | 36.534 | 78.524 | 354.7 | 13.29 Output | 0.018256 | 0.018529 | 0.020046 | 0.2 | 0.01 Modify | 0.065924 | 0.098814 | 0.14215 | 6.1 | 0.04 Other | | 12.97 | | | 4.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39927 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 23132 Dangerous builds = 20848 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21438 0 -76496.345 0 -76496.345 -0.023393895 152160.12 21500 0 -76496.345 0 -76496.345 -0.38821388 152160.14 21600 0 -76496.345 0 -76496.345 0.0058669688 152160.12 21700 0 -76496.345 0 -76496.345 -0.0054046832 152160.12 21800 0 -76496.345 0 -76496.345 0.010259814 152160.12 21900 0 -76496.345 0 -76496.345 0.00644169 152160.12 22000 0 -76496.345 0 -76496.345 0.057102623 152160.12 22100 0 -76496.345 0 -76496.345 0.0021898332 152160.12 22200 0 -76496.345 0 -76496.345 -0.012507535 152160.12 22300 0 -76496.345 0 -76496.345 0.072266431 152160.12 22400 0 -76496.345 0 -76496.345 0.01310518 152160.12 22500 0 -76496.345 0 -76496.345 -0.0049411691 152160.12 22600 0 -76496.345 0 -76496.345 0.090066953 152160.12 22700 0 -76496.345 0 -76496.345 0.0041770967 152160.12 22800 0 -76496.345 0 -76496.345 0.020880625 152160.12 22900 0 -76496.345 0 -76496.345 -0.018068 152160.12 23000 0 -76496.345 0 -76496.345 0.11060318 152160.12 23100 0 -76496.345 0 -76496.345 0.013286129 152160.12 23200 0 -76496.345 0 -76496.345 0.0011524676 152160.12 23300 0 -76496.345 0 -76496.345 -0.38301769 152160.14 23400 0 -76496.345 0 -76496.345 0.0073059198 152160.12 23500 0 -76496.345 0 -76496.345 -0.11040962 152160.13 23600 0 -76496.345 0 -76496.345 0.11373965 152160.12 23700 0 -76496.345 0 -76496.345 -0.010644399 152160.12 23800 0 -76496.345 0 -76496.345 0.017973048 152160.12 23900 0 -76496.345 0 -76496.345 0.1161821 152160.12 24000 0 -76496.345 0 -76496.345 -0.043635912 152160.13 24100 0 -76496.345 0 -76496.345 -0.049170609 152160.13 24200 0 -76496.345 0 -76496.345 -0.061366495 152160.13 24300 0 -76496.345 0 -76496.345 -4.5594708e-05 152160.12 24400 0 -76496.345 0 -76496.345 -0.0080072972 152160.13 24500 0 -76496.345 0 -76496.345 0.025043693 152160.13 24600 0 -76496.345 0 -76496.345 0.022822591 152160.13 24700 0 -76496.345 0 -76496.345 -0.0021025028 152160.13 24800 0 -76496.345 0 -76496.345 0.010317004 152160.13 24900 0 -76496.345 0 -76496.345 -0.00064083023 152160.13 25000 0 -76496.345 0 -76496.345 0.0095203551 152160.13 25100 0 -76496.345 0 -76496.345 -0.11183096 152160.14 25200 0 -76496.345 0 -76496.345 -0.002197844 152160.13 25300 0 -76496.345 0 -76496.345 -0.0028548849 152160.13 25400 0 -76496.345 0 -76496.345 -0.14611558 152160.14 25500 0 -76496.345 0 -76496.345 0.0017561333 152160.13 25600 0 -76496.345 0 -76496.345 -0.0011894034 152160.13 25700 0 -76496.345 0 -76496.345 -0.0032216177 152160.13 25800 0 -76496.345 0 -76496.345 -0.0023338143 152160.13 25900 0 -76496.345 0 -76496.345 0.03786791 152160.13 26000 0 -76496.345 0 -76496.345 0.010236164 152160.13 26100 0 -76496.345 0 -76496.345 0.037775763 152160.13 26200 0 -76496.345 0 -76496.345 -2.5442911 152160.27 26300 0 -76496.345 0 -76496.345 0.0018928166 152160.12 26400 0 -76496.345 0 -76496.345 -0.125116 152160.13 26500 0 -76496.345 0 -76496.345 0.12297439 152160.12 26600 0 -76496.345 0 -76496.345 0.096823726 152160.12 26700 0 -76496.345 0 -76496.345 -0.045330907 152160.13 26800 0 -76496.345 0 -76496.345 0.037218766 152160.12 26900 0 -76496.345 0 -76496.345 0.003487675 152160.12 27000 0 -76496.345 0 -76496.345 0.011593307 152160.12 27062 0 -76496.345 0 -76496.345 -0.00014026227 152160.13 Loop time of 72.1267 on 32 procs for 5624 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3449494 -76496.3449559 -76496.3449559 Force two-norm initial, final = 0.0140339 6.58151e-05 Force max component initial, final = 0.0108173 2.80044e-05 Final line search alpha, max atom move = 1 2.80044e-05 Iterations, force evaluations = 5624 14706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.235 | 53.182 | 58.554 | 80.0 | 73.73 Neigh | 2.3475 | 5.1151 | 6.0937 | 56.8 | 7.09 Comm | 4.5269 | 9.9482 | 22.521 | 206.1 | 13.79 Output | 0.0054548 | 0.0056163 | 0.0060897 | 0.2 | 0.01 Modify | 0.020666 | 0.028613 | 0.036123 | 2.6 | 0.04 Other | | 3.847 | | | 5.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39893 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 2786 Dangerous builds = 1807 print "GAMMA: $a $b ${ener}" GAMMA: 0 46 -76496.3449558844 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 47*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-47y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.387 0 -76377.387 -198.3129 100 0 -76434.481 0 -76434.481 -140.35214 200 0 -76435.121 0 -76435.121 345.36114 300 0 -76435.802 0 -76435.802 715.59697 400 0 -76443.129 0 -76443.129 459.44399 500 0 -76463.897 0 -76463.897 -1845.2813 600 0 -76482.157 0 -76482.157 -2558.756 700 0 -76489.376 0 -76489.376 -3234.0313 800 0 -76492.794 0 -76492.794 -2975.0239 900 0 -76495.585 0 -76495.585 -1078.0822 1000 0 -76496.101 0 -76496.101 92.050662 1100 0 -76496.125 0 -76496.125 368.41312 1200 0 -76496.129 0 -76496.129 450.06979 1300 0 -76496.132 0 -76496.132 524.39669 1400 0 -76496.133 0 -76496.133 554.92193 1500 0 -76496.133 0 -76496.133 554.92193 1600 0 -76496.133 0 -76496.133 554.92193 1700 0 -76496.133 0 -76496.133 554.92193 1800 0 -76496.133 0 -76496.133 554.92193 1900 0 -76496.133 0 -76496.133 554.92193 2000 0 -76496.133 0 -76496.133 554.92193 2100 0 -76496.133 0 -76496.133 554.92193 2200 0 -76496.133 0 -76496.133 554.92193 2300 0 -76496.133 0 -76496.133 554.92193 2400 0 -76496.133 0 -76496.133 554.92193 2500 0 -76496.133 0 -76496.133 554.92193 2600 0 -76496.133 0 -76496.133 554.92193 2700 0 -76496.133 0 -76496.133 554.92193 2800 0 -76496.133 0 -76496.133 554.92193 2900 0 -76496.133 0 -76496.133 554.92193 3000 0 -76496.133 0 -76496.133 554.92193 3100 0 -76496.133 0 -76496.133 554.92193 3200 0 -76496.133 0 -76496.133 554.92193 3300 0 -76496.133 0 -76496.133 554.92193 3400 0 -76496.133 0 -76496.133 554.92193 3500 0 -76496.133 0 -76496.133 554.92193 3600 0 -76496.133 0 -76496.133 554.92193 3700 0 -76496.133 0 -76496.133 554.92193 3800 0 -76496.133 0 -76496.133 554.92193 3900 0 -76496.133 0 -76496.133 554.92193 4000 0 -76496.133 0 -76496.133 554.92193 4100 0 -76496.133 0 -76496.133 554.92193 4200 0 -76496.133 0 -76496.133 554.92193 4300 0 -76496.133 0 -76496.133 554.92193 4400 0 -76496.133 0 -76496.133 554.92193 4500 0 -76496.133 0 -76496.133 554.92193 4600 0 -76496.133 0 -76496.133 554.92193 4700 0 -76496.133 0 -76496.133 554.92193 4800 0 -76496.133 0 -76496.133 554.92193 4900 0 -76496.133 0 -76496.133 554.92193 5000 0 -76496.133 0 -76496.133 554.92193 5100 0 -76496.133 0 -76496.133 554.92193 5200 0 -76496.133 0 -76496.133 554.92193 5300 0 -76496.133 0 -76496.133 554.92193 5400 0 -76496.133 0 -76496.133 554.92193 5500 0 -76496.133 0 -76496.133 554.92193 5600 0 -76496.133 0 -76496.133 554.92193 5700 0 -76496.133 0 -76496.133 554.92193 5800 0 -76496.133 0 -76496.133 554.92193 5900 0 -76496.133 0 -76496.133 554.92193 6000 0 -76496.133 0 -76496.133 554.92193 6100 0 -76496.133 0 -76496.133 554.92193 6200 0 -76496.133 0 -76496.133 554.92193 6300 0 -76496.133 0 -76496.133 554.92193 6400 0 -76496.133 0 -76496.133 554.92193 6500 0 -76496.133 0 -76496.133 554.92193 6600 0 -76496.133 0 -76496.133 554.92193 6700 0 -76496.133 0 -76496.133 554.92193 6800 0 -76496.133 0 -76496.133 554.92193 6900 0 -76496.133 0 -76496.133 554.92193 7000 0 -76496.133 0 -76496.133 554.92193 7100 0 -76496.133 0 -76496.133 554.92193 7200 0 -76496.133 0 -76496.133 554.92193 7300 0 -76496.133 0 -76496.133 554.92193 7400 0 -76496.133 0 -76496.133 554.92193 7500 0 -76496.133 0 -76496.133 554.92193 7600 0 -76496.133 0 -76496.133 554.92193 7700 0 -76496.133 0 -76496.133 554.92193 7800 0 -76496.133 0 -76496.133 554.92193 7900 0 -76496.133 0 -76496.133 554.92193 8000 0 -76496.133 0 -76496.133 554.92193 8100 0 -76496.133 0 -76496.133 554.92193 8200 0 -76496.133 0 -76496.133 554.92193 8300 0 -76496.133 0 -76496.133 554.92193 8400 0 -76496.133 0 -76496.133 554.92193 8500 0 -76496.133 0 -76496.133 554.92193 8600 0 -76496.133 0 -76496.133 554.92193 8700 0 -76496.133 0 -76496.133 554.92193 8800 0 -76496.133 0 -76496.133 554.92193 8900 0 -76496.133 0 -76496.133 554.92193 9000 0 -76496.133 0 -76496.133 554.92193 9100 0 -76496.133 0 -76496.133 554.92193 9200 0 -76496.133 0 -76496.133 554.92193 9300 0 -76496.133 0 -76496.133 554.92193 9400 0 -76496.133 0 -76496.133 554.92193 9500 0 -76496.133 0 -76496.133 554.92193 9600 0 -76496.133 0 -76496.133 554.92193 9700 0 -76496.133 0 -76496.133 554.92193 9800 0 -76496.133 0 -76496.133 554.92193 9900 0 -76496.133 0 -76496.133 554.92193 10000 0 -76496.133 0 -76496.133 554.92193 10100 0 -76496.133 0 -76496.133 554.92193 10200 0 -76496.133 0 -76496.133 554.92193 10300 0 -76496.133 0 -76496.133 554.92193 10400 0 -76496.133 0 -76496.133 554.92193 10500 0 -76496.133 0 -76496.133 554.92193 10600 0 -76496.133 0 -76496.133 554.92193 10700 0 -76496.133 0 -76496.133 554.92193 10800 0 -76496.133 0 -76496.133 554.92193 10900 0 -76496.133 0 -76496.133 554.92193 11000 0 -76496.133 0 -76496.133 554.92193 11060 0 -76496.133 0 -76496.133 554.92193 Loop time of 434.839 on 32 procs for 11060 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76377.3867629 -76496.1328637 -76496.1328637 Force two-norm initial, final = 30.0662 0.036723 Force max component initial, final = 3.71591 0.0136901 Final line search alpha, max atom move = 0.0114133 0.00015625 Iterations, force evaluations = 11060 100001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.76 | 358.49 | 398.79 | 262.6 | 82.44 Neigh | 0.005928 | 0.012968 | 0.015576 | 2.9 | 0.00 Comm | 27.017 | 64.413 | 152.5 | 562.7 | 14.81 Output | 0.010798 | 0.011039 | 0.011869 | 0.2 | 0.00 Modify | 0.16415 | 0.21416 | 0.31334 | 8.1 | 0.05 Other | | 11.7 | | | 2.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2625.12 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.5 ave 39935 max 17801 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090161 Ave neighs/atom = 126.176 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11060 0 -76496.133 0 -76496.133 554.92193 11100 0 -76496.133 0 -76496.133 560.17371 11200 0 -76496.134 0 -76496.134 597.43364 11300 0 -76496.134 0 -76496.134 617.61124 11400 0 -76496.134 0 -76496.134 639.45122 11500 0 -76496.134 0 -76496.134 648.45439 11600 0 -76496.134 0 -76496.134 672.47663 11700 0 -76496.135 0 -76496.135 729.87056 11800 0 -76496.135 0 -76496.135 726.63363 11900 0 -76496.135 0 -76496.135 722.96339 12000 0 -76496.135 0 -76496.135 715.71319 12100 0 -76496.135 0 -76496.135 713.44524 12200 0 -76496.135 0 -76496.135 713.15799 12300 0 -76496.135 0 -76496.135 711.26873 12400 0 -76496.135 0 -76496.135 711.07724 12500 0 -76496.135 0 -76496.135 711.06102 12600 0 -76496.135 0 -76496.135 711.02936 12700 0 -76496.135 0 -76496.135 711.00246 12796 0 -76496.135 0 -76496.135 710.99744 Loop time of 31.464 on 32 procs for 1736 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1328637 -76496.1345787 -76496.1345787 Force two-norm initial, final = 0.036723 9.60229e-05 Force max component initial, final = 0.0136901 3.21073e-05 Final line search alpha, max atom move = 1 3.21073e-05 Iterations, force evaluations = 1736 7277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 25.847 | 28.867 | 69.6 | 82.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9275 | 4.6431 | 11.016 | 151.3 | 14.76 Output | 0.0016093 | 0.0016555 | 0.0017631 | 0.1 | 0.01 Modify | 0.010382 | 0.014835 | 0.021136 | 2.3 | 0.05 Other | | 0.9578 | | | 3.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.9 ave 39924 max 17950 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090558 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12796 0 -76496.135 0 -76496.135 710.99744 152119.73 12800 0 -76496.313 0 -76496.313 -10.735799 152163.9 12900 0 -76496.319 0 -76496.319 -1.5216699 152159.65 13000 0 -76496.319 0 -76496.319 7.3349364 152159.31 13100 0 -76496.319 0 -76496.319 0.26016653 152159.76 13200 0 -76496.319 0 -76496.319 -2.0601015 152159.87 13300 0 -76496.319 0 -76496.319 -1.6150842 152159.79 13400 0 -76496.319 0 -76496.319 -2.2995809 152159.9 13500 0 -76496.319 0 -76496.319 0.35396785 152159.79 13600 0 -76496.319 0 -76496.319 -0.47889658 152159.84 13700 0 -76496.319 0 -76496.319 -0.0039993438 152159.86 13800 0 -76496.319 0 -76496.319 0.34132285 152159.9 13900 0 -76496.319 0 -76496.319 -0.05789218 152159.94 14000 0 -76496.32 0 -76496.32 -6.8024766e-05 152160.05 14100 0 -76496.32 0 -76496.32 0.62667693 152160.02 14200 0 -76496.32 0 -76496.32 -0.19734093 152160.08 14300 0 -76496.32 0 -76496.32 -0.16991291 152160.02 14400 0 -76496.32 0 -76496.32 0.20521923 152160.2 14500 0 -76496.32 0 -76496.32 -0.0038637413 152160.14 14600 0 -76496.32 0 -76496.32 -0.00065213669 152160.25 14700 0 -76496.32 0 -76496.32 0.061170887 152160.26 14800 0 -76496.32 0 -76496.32 0.55942084 152160.24 14900 0 -76496.32 0 -76496.32 0.9928032 152160.21 15000 0 -76496.32 0 -76496.32 0.052376972 152160.28 15100 0 -76496.32 0 -76496.32 -0.15539953 152160.28 15200 0 -76496.32 0 -76496.32 -0.067594093 152160.27 15300 0 -76496.32 0 -76496.32 0.051407478 152160.27 15400 0 -76496.32 0 -76496.32 0.13035544 152160.35 15500 0 -76496.32 0 -76496.32 -0.010481229 152160.36 15600 0 -76496.32 0 -76496.32 -0.022944817 152160.36 15700 0 -76496.32 0 -76496.32 0.0038777798 152160.35 15800 0 -76496.32 0 -76496.32 -0.90477473 152160.4 15900 0 -76496.32 0 -76496.32 0.94373527 152160.3 16000 0 -76496.32 0 -76496.32 0.011724684 152160.35 16100 0 -76496.32 0 -76496.32 -0.23216494 152160.36 16200 0 -76496.32 0 -76496.32 -0.23135893 152160.36 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-76496.32 0.01163735 152160.34 27700 0 -76496.32 0 -76496.32 0.010963916 152160.34 27800 0 -76496.32 0 -76496.32 0.14768369 152160.33 27900 0 -76496.32 0 -76496.32 -0.00095682873 152160.34 28000 0 -76496.32 0 -76496.32 -0.00038175934 152160.34 28100 0 -76496.32 0 -76496.32 0.012168163 152160.34 28200 0 -76496.32 0 -76496.32 -0.013445498 152160.34 28300 0 -76496.32 0 -76496.32 0.0038398002 152160.34 28400 0 -76496.32 0 -76496.32 0.16102032 152160.33 28500 0 -76496.32 0 -76496.32 0.0065515627 152160.34 28600 0 -76496.32 0 -76496.32 0.0096848103 152160.34 28700 0 -76496.32 0 -76496.32 0.0038436827 152160.34 28800 0 -76496.32 0 -76496.32 -0.031221 152160.34 28900 0 -76496.32 0 -76496.32 0.062866521 152160.33 29000 0 -76496.32 0 -76496.32 -0.00090250552 152160.34 29100 0 -76496.32 0 -76496.32 0.018365491 152160.34 29200 0 -76496.32 0 -76496.32 0.49810869 152160.31 29300 0 -76496.32 0 -76496.32 0.073654019 152160.33 29400 0 -76496.32 0 -76496.32 -0.00042102418 152160.34 29500 0 -76496.32 0 -76496.32 -0.0082372976 152160.34 29600 0 -76496.32 0 -76496.32 -0.0068756915 152160.34 29700 0 -76496.32 0 -76496.32 -0.01864609 152160.34 29800 0 -76496.32 0 -76496.32 -0.026334239 152160.34 29900 0 -76496.32 0 -76496.32 -0.0073290482 152160.34 30000 0 -76496.32 0 -76496.32 -0.0043336059 152160.34 30100 0 -76496.32 0 -76496.32 -0.0091205622 152160.34 30200 0 -76496.32 0 -76496.32 -0.0014031496 152160.34 30300 0 -76496.32 0 -76496.32 -0.00086909123 152160.34 30400 0 -76496.32 0 -76496.32 -0.069784406 152160.34 30500 0 -76496.32 0 -76496.32 -0.01790728 152160.34 30600 0 -76496.32 0 -76496.32 0.0073185024 152160.34 30700 0 -76496.32 0 -76496.32 0.0012664612 152160.34 30800 0 -76496.32 0 -76496.32 -0.00087263709 152160.34 30900 0 -76496.32 0 -76496.32 -0.27653399 152160.35 31000 0 -76496.32 0 -76496.32 -0.00070696594 152160.34 31100 0 -76496.32 0 -76496.32 -0.0041031741 152160.34 31200 0 -76496.32 0 -76496.32 -0.0016667708 152160.34 31300 0 -76496.32 0 -76496.32 -0.0066418461 152160.34 31400 0 -76496.32 0 -76496.32 0.16194 152160.33 31500 0 -76496.32 0 -76496.32 -0.00050174877 152160.34 31503 0 -76496.32 0 -76496.32 -0.0078127381 152160.34 Loop time of 248.515 on 32 procs for 18707 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1345787 -76496.3197778 -76496.3197778 Force two-norm initial, final = 330.133 0.00602101 Force max component initial, final = 311.593 0.00397744 Final line search alpha, max atom move = 0.000344563 1.37048e-06 Iterations, force evaluations = 18707 50076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.23 | 182.47 | 200.36 | 146.0 | 73.43 Neigh | 8.9211 | 19.387 | 23.155 | 110.4 | 7.80 Comm | 15.074 | 34.07 | 78.647 | 389.2 | 13.71 Output | 0.024508 | 0.025826 | 0.027774 | 0.7 | 0.01 Modify | 0.071752 | 0.098872 | 0.12681 | 4.8 | 0.04 Other | | 12.46 | | | 5.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39908 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 10586 Dangerous builds = 7307 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31503 0 -76496.32 0 -76496.32 -0.0078127381 152160.34 31600 0 -76496.32 0 -76496.32 -0.070174692 152160.34 31700 0 -76496.32 0 -76496.32 0.0060658505 152160.34 31800 0 -76496.32 0 -76496.32 0.020626935 152160.34 31900 0 -76496.32 0 -76496.32 0.014744799 152160.34 32000 0 -76496.32 0 -76496.32 -0.011293844 152160.34 32100 0 -76496.32 0 -76496.32 -0.0012965865 152160.34 32200 0 -76496.32 0 -76496.32 -0.017054198 152160.34 32300 0 -76496.32 0 -76496.32 0.024409602 152160.33 32400 0 -76496.32 0 -76496.32 -0.029704631 152160.34 32500 0 -76496.32 0 -76496.32 0.0017952553 152160.34 32600 0 -76496.32 0 -76496.32 -0.059642118 152160.34 32700 0 -76496.32 0 -76496.32 0.033453295 152160.33 32800 0 -76496.32 0 -76496.32 -0.0016478221 152160.34 32900 0 -76496.32 0 -76496.32 -0.075525845 152160.34 33000 0 -76496.32 0 -76496.32 0.0016332072 152160.34 33100 0 -76496.32 0 -76496.32 0.010962754 152160.34 33200 0 -76496.32 0 -76496.32 0.014105014 152160.34 33300 0 -76496.32 0 -76496.32 -0.23931893 152160.35 33400 0 -76496.32 0 -76496.32 -0.0006856093 152160.34 33500 0 -76496.32 0 -76496.32 0.17570434 152160.33 33572 0 -76496.32 0 -76496.32 4.4282362e-05 152160.34 Loop time of 25.5406 on 32 procs for 2069 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3197778 -76496.3197789 -76496.3197789 Force two-norm initial, final = 0.00602174 5.26995e-05 Force max component initial, final = 0.00397515 1.85398e-05 Final line search alpha, max atom move = 1 1.85398e-05 Iterations, force evaluations = 2069 5202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 18.878 | 20.777 | 48.3 | 73.91 Neigh | 0.80178 | 1.7432 | 2.0822 | 33.1 | 6.83 Comm | 1.61 | 3.5111 | 8.079 | 125.3 | 13.75 Output | 0.0019491 | 0.0020094 | 0.0021634 | 0.1 | 0.01 Modify | 0.0073309 | 0.010009 | 0.013179 | 1.7 | 0.04 Other | | 1.396 | | | 5.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.25 ave 2932 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39889 max 17949 min Histogram: 4 2 0 2 0 0 0 0 5 19 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 952 Dangerous builds = 622 print "GAMMA: $a $b ${ener}" GAMMA: 0 47 -76496.319778909 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 48*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-48y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76377.187 0 -76377.187 -222.56043 100 0 -76434.958 0 -76434.958 -161.20935 200 0 -76435.483 0 -76435.483 540.25986 300 0 -76437.301 0 -76437.301 628.89007 400 0 -76444.103 0 -76444.103 -220.3103 500 0 -76454.777 0 -76454.777 -914.78099 600 0 -76462.308 0 -76462.308 -1426.8016 700 0 -76466.64 0 -76466.64 -1653.0743 800 0 -76470.72 0 -76470.72 -1679.8556 900 0 -76473.267 0 -76473.267 -1738.5015 1000 0 -76475.376 0 -76475.376 -1628.373 1100 0 -76476.707 0 -76476.707 -1589.1508 1200 0 -76478.44 0 -76478.44 -1566.1427 1300 0 -76479.764 0 -76479.764 -1526.6556 1400 0 -76481.773 0 -76481.773 -1582.3396 1500 0 -76483.671 0 -76483.671 -1558.4029 1600 0 -76486.33 0 -76486.33 -1683.7779 1700 0 -76488.669 0 -76488.669 -1688.6974 1800 0 -76490.83 0 -76490.83 -1707.0994 1900 0 -76492.731 0 -76492.731 -1678.727 2000 0 -76493.379 0 -76493.379 -1277.655 2100 0 -76493.701 0 -76493.701 -1116.4898 2200 0 -76493.95 0 -76493.95 -930.15621 2300 0 -76494.025 0 -76494.025 -833.30317 2400 0 -76494.108 0 -76494.108 -684.60158 2500 0 -76494.168 0 -76494.168 -525.42773 2600 0 -76494.254 0 -76494.254 -247.37465 2700 0 -76494.295 0 -76494.295 -106.24117 2800 0 -76494.342 0 -76494.342 118.59678 2900 0 -76494.356 0 -76494.356 149.68714 3000 0 -76494.361 0 -76494.361 172.22717 3100 0 -76494.395 0 -76494.395 435.77202 3200 0 -76494.401 0 -76494.401 528.99672 3300 0 -76494.405 0 -76494.405 563.04534 3400 0 -76494.407 0 -76494.407 577.06851 3500 0 -76494.41 0 -76494.41 642.16675 3600 0 -76494.41 0 -76494.41 659.31064 3700 0 -76494.414 0 -76494.414 804.42257 3800 0 -76494.414 0 -76494.414 809.94022 3900 0 -76494.415 0 -76494.415 856.06615 4000 0 -76494.416 0 -76494.416 856.55498 4100 0 -76494.416 0 -76494.416 860.48765 4200 0 -76494.417 0 -76494.417 860.22142 4300 0 -76494.419 0 -76494.419 860.18694 4400 0 -76494.42 0 -76494.42 859.47026 4500 0 -76494.423 0 -76494.423 855.12149 4600 0 -76494.425 0 -76494.425 853.5819 4700 0 -76494.426 0 -76494.426 850.26673 4800 0 -76494.426 0 -76494.426 851.09889 4900 0 -76494.427 0 -76494.427 851.12843 5000 0 -76494.427 0 -76494.427 852.16601 5100 0 -76494.427 0 -76494.427 856.3172 5200 0 -76494.428 0 -76494.428 858.78479 5300 0 -76494.428 0 -76494.428 861.06752 5400 0 -76494.428 0 -76494.428 865.92018 5500 0 -76494.428 0 -76494.428 881.34313 5587 0 -76494.428 0 -76494.428 884.33464 Loop time of 105.595 on 32 procs for 5587 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76377.1865281 -76494.4281654 -76494.4281654 Force two-norm initial, final = 31.1382 0.00251593 Force max component initial, final = 3.71591 0.00134498 Final line search alpha, max atom move = 0.0078125 1.05077e-05 Iterations, force evaluations = 5587 24106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.533 | 85.99 | 96.557 | 128.2 | 81.43 Neigh | 0.028031 | 0.060747 | 0.073126 | 6.2 | 0.06 Comm | 6.4656 | 16.04 | 36.148 | 260.6 | 15.19 Output | 0.0056047 | 0.0057016 | 0.0060902 | 0.1 | 0.01 Modify | 0.033338 | 0.06153 | 0.089432 | 6.4 | 0.06 Other | | 3.436 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.44 ave 2925 max 1621 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.7 ave 39767 max 17949 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090550 Ave neighs/atom = 126.221 Neighbor list builds = 33 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 5587 0 -76494.428 0 -76494.428 884.33464 5600 0 -76494.428 0 -76494.428 884.89274 5700 0 -76494.428 0 -76494.428 885.5541 5800 0 -76494.428 0 -76494.428 887.35906 5900 0 -76494.428 0 -76494.428 891.24664 6000 0 -76494.428 0 -76494.428 894.89311 6100 0 -76494.428 0 -76494.428 895.50485 6200 0 -76494.428 0 -76494.428 895.82643 6300 0 -76494.428 0 -76494.428 896.31866 6400 0 -76494.428 0 -76494.428 896.69605 6500 0 -76494.428 0 -76494.428 896.85571 6600 0 -76494.428 0 -76494.428 897.17825 6700 0 -76494.428 0 -76494.428 897.45809 6800 0 -76494.428 0 -76494.428 897.57644 6900 0 -76494.428 0 -76494.428 897.73177 7000 0 -76494.428 0 -76494.428 897.81778 7100 0 -76494.428 0 -76494.428 897.97201 7200 0 -76494.428 0 -76494.428 898.00029 7300 0 -76494.428 0 -76494.428 898.03117 7400 0 -76494.428 0 -76494.428 898.04607 7456 0 -76494.428 0 -76494.428 898.07437 Loop time of 26.0722 on 32 procs for 1869 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.4281654 -76494.4281836 -76494.4281836 Force two-norm initial, final = 0.00251593 9.44504e-05 Force max component initial, final = 0.00134498 3.52696e-05 Final line search alpha, max atom move = 1 3.52696e-05 Iterations, force evaluations = 1869 5958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 21.145 | 23.898 | 63.6 | 81.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4946 | 3.9682 | 8.9004 | 128.1 | 15.22 Output | 0.0018075 | 0.0018731 | 0.0020061 | 0.1 | 0.01 Modify | 0.0082748 | 0.011911 | 0.017591 | 2.3 | 0.05 Other | | 0.9457 | | | 3.63 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2585.56 ave 2917 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34084 ave 39729 max 17949 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090687 Ave neighs/atom = 126.237 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7456 0 -76494.428 0 -76494.428 898.07437 152119.73 7500 0 -76494.558 0 -76494.558 -7.5745282 152169.56 7600 0 -76494.559 0 -76494.559 -3.2967414 152169.19 7700 0 -76494.559 0 -76494.559 -1.3924654 152169.1 7800 0 -76494.559 0 -76494.559 0.067267807 152169.02 7900 0 -76494.559 0 -76494.559 2.0043374 152168.91 8000 0 -76494.559 0 -76494.559 0.01122559 152169.01 8100 0 -76494.559 0 -76494.559 1.5234603 152168.93 8200 0 -76494.559 0 -76494.559 0.035716677 152169.01 8300 0 -76494.559 0 -76494.559 0.64743173 152169 8400 0 -76494.559 0 -76494.559 -0.03018944 152169.02 8500 0 -76494.559 0 -76494.559 -0.022612819 152169.02 8600 0 -76494.559 0 -76494.559 -2.0314649 152169.15 8700 0 -76494.559 0 -76494.559 -0.62699099 152169.07 8800 0 -76494.559 0 -76494.559 -0.21942531 152169.04 8900 0 -76494.559 0 -76494.559 -0.037157649 152169.03 8907 0 -76494.559 0 -76494.559 -0.033428867 152169.03 Loop time of 24.1786 on 32 procs for 1451 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76494.4281836 -76494.5589973 -76494.5589973 Force two-norm initial, final = 291.414 0.0308516 Force max component initial, final = 289.464 0.0221454 Final line search alpha, max atom move = 3.15866e-05 6.99498e-07 Iterations, force evaluations = 1451 4709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.593 | 17.272 | 19.263 | 43.8 | 71.44 Neigh | 0.99093 | 2.1563 | 2.5549 | 36.8 | 8.92 Comm | 1.4132 | 3.4217 | 7.4546 | 110.8 | 14.15 Output | 0.0014365 | 0.0014893 | 0.0016093 | 0.1 | 0.01 Modify | 0.006892 | 0.0093321 | 0.012527 | 1.4 | 0.04 Other | | 1.318 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2585.56 ave 2917 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34084 ave 39734 max 17949 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090688 Ave neighs/atom = 126.237 Neighbor list builds = 1176 Dangerous builds = 894 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8907 0 -76494.559 0 -76494.559 -0.033428867 152169.03 8976 0 -76494.559 0 -76494.559 -0.13478307 152169.04 Loop time of 1.1627 on 32 procs for 69 steps with 8640 atoms 75.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76494.5589973 -76494.5589975 -76494.5589975 Force two-norm initial, final = 0.0308455 0.0352561 Force max component initial, final = 0.022141 0.0262403 Final line search alpha, max atom move = 2.15612e-05 5.65773e-07 Iterations, force evaluations = 69 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62937 | 0.83383 | 0.93588 | 11.0 | 71.72 Neigh | 0.026933 | 0.0585 | 0.069353 | 6.1 | 5.03 Comm | 0.060963 | 0.15962 | 0.35613 | 25.1 | 13.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00031304 | 0.00044446 | 0.0005734 | 0.3 | 0.04 Other | | 0.1103 | | | 9.49 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2585.56 ave 2917 max 1613 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34084 ave 39734 max 17949 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090688 Ave neighs/atom = 126.237 Neighbor list builds = 32 Dangerous builds = 21 print "GAMMA: $a $b ${ener}" GAMMA: 0 48 -76494.5589975135 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 49*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 4.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-49y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.751 0 -76375.751 -241.55742 100 0 -76435.314 0 -76435.314 -217.47941 200 0 -76435.717 0 -76435.717 935.68999 300 0 -76445.76 0 -76445.76 -255.27924 400 0 -76482.74 0 -76482.74 -3510.2123 500 0 -76491.482 0 -76491.482 -2618.0717 600 0 -76493.221 0 -76493.221 -1619.2168 700 0 -76493.601 0 -76493.601 -1263.0371 800 0 -76493.839 0 -76493.839 -969.16173 900 0 -76494.54 0 -76494.54 675.27326 1000 0 -76494.563 0 -76494.563 900.11678 1100 0 -76494.564 0 -76494.564 898.27461 1200 0 -76494.564 0 -76494.564 887.25057 1300 0 -76494.564 0 -76494.564 889.36218 1400 0 -76494.564 0 -76494.564 890.58825 1424 0 -76494.564 0 -76494.564 890.68165 Loop time of 11.81 on 32 procs for 1424 steps with 8640 atoms 76.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.7507188 -76494.5636433 -76494.5636433 Force two-norm initial, final = 33.4265 9.78722e-05 Force max component initial, final = 3.71591 1.87068e-05 Final line search alpha, max atom move = 1 1.87068e-05 Iterations, force evaluations = 1424 2641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7603 | 9.432 | 10.635 | 42.0 | 79.86 Neigh | 0.003531 | 0.0075642 | 0.0092921 | 2.2 | 0.06 Comm | 0.68238 | 1.7699 | 3.9265 | 84.0 | 14.99 Output | 0.0013406 | 0.0013695 | 0.0014408 | 0.1 | 0.01 Modify | 0.0042233 | 0.0052973 | 0.0067911 | 0.8 | 0.04 Other | | 0.5939 | | | 5.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2638 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.7 ave 39696 max 17801 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090389 Ave neighs/atom = 126.202 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1424 0 -76494.564 0 -76494.564 890.68165 1425 0 -76494.564 0 -76494.564 890.68195 Loop time of 0.0266273 on 32 procs for 1 steps with 8640 atoms 49.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.5636433 -76494.5636433 -76494.5636433 Force two-norm initial, final = 9.78722e-05 3.31255e-05 Force max component initial, final = 1.87068e-05 8.81705e-06 Final line search alpha, max atom move = 1 8.81705e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080352 | 0.011341 | 0.012647 | 1.5 | 42.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079155 | 0.0020206 | 0.0050402 | 3.4 | 7.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.9083e-06 | 9.2983e-06 | 0.1 | 0.02 Other | | 0.01326 | | | 49.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2554.25 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34078.5 ave 39716 max 18008 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1425 0 -76494.564 0 -76494.564 890.68195 152119.73 1500 0 -76494.812 0 -76494.812 0.10405112 152168.84 1600 0 -76494.814 0 -76494.814 0.69966277 152169.13 1700 0 -76494.814 0 -76494.814 1.6878206 152169.51 1800 0 -76494.814 0 -76494.814 0.71285897 152169.62 1900 0 -76494.814 0 -76494.814 0.59454351 152169.49 2000 0 -76494.814 0 -76494.814 1.9140577 152169.45 2100 0 -76494.814 0 -76494.814 0.0020047214 152169.5 2200 0 -76494.815 0 -76494.815 -2.31745 152169.77 2300 0 -76494.815 0 -76494.815 -1.8165006 152169.74 2400 0 -76494.815 0 -76494.815 -0.16078679 152169.75 2500 0 -76494.815 0 -76494.815 -0.1441413 152169.73 2600 0 -76494.815 0 -76494.815 -0.81888593 152169.77 2700 0 -76494.816 0 -76494.816 -0.91645895 152170.19 2800 0 -76494.816 0 -76494.816 -0.87477937 152170.14 2900 0 -76494.816 0 -76494.816 -0.23679729 152170.12 3000 0 -76494.816 0 -76494.816 -1.0155642 152170.27 3100 0 -76494.816 0 -76494.816 -0.8158746 152170.3 3200 0 -76494.816 0 -76494.816 -0.6118272 152170.22 3300 0 -76494.816 0 -76494.816 -0.75678907 152170.18 3400 0 -76494.816 0 -76494.816 -0.50085984 152169.99 3500 0 -76494.816 0 -76494.816 -1.2838933 152169.98 3600 0 -76494.816 0 -76494.816 -0.62158384 152169.89 3700 0 -76494.816 0 -76494.816 -0.69711029 152169.89 3800 0 -76494.816 0 -76494.816 -11.797629 152170.53 3900 0 -76494.816 0 -76494.816 1.987529 152169.9 4000 0 -76494.816 0 -76494.816 -0.29650609 152170.07 4100 0 -76494.816 0 -76494.816 0.067826536 152170.01 4200 0 -76494.816 0 -76494.816 -0.047149693 152170.04 4300 0 -76494.816 0 -76494.816 -0.079626205 152169.98 4400 0 -76494.816 0 -76494.816 0.11329585 152169.98 4500 0 -76494.816 0 -76494.816 -5.3714112 152170.3 4600 0 -76494.816 0 -76494.816 -0.21219331 152170.03 4700 0 -76494.816 0 -76494.816 0.25815699 152169.99 4800 0 -76494.816 0 -76494.816 -0.17479841 152170.02 4900 0 -76494.816 0 -76494.816 0.16713977 152169.98 5000 0 -76494.816 0 -76494.816 -0.077009684 152170 5100 0 -76494.816 0 -76494.816 -0.13713668 152170.01 5200 0 -76494.816 0 -76494.816 0.022112732 152170.02 5300 0 -76494.816 0 -76494.816 -0.055027614 152170.03 5400 0 -76494.817 0 -76494.817 0.4851803 152169.96 5500 0 -76494.817 0 -76494.817 0.18407626 152170.01 5600 0 -76494.817 0 -76494.817 0.037617334 152170.07 5700 0 -76494.817 0 -76494.817 0.33254915 152170.05 5800 0 -76494.817 0 -76494.817 -0.18279337 152170.06 5900 0 -76494.817 0 -76494.817 -1.6678084 152170.19 6000 0 -76494.817 0 -76494.817 -0.11145864 152170.18 6100 0 -76494.817 0 -76494.817 0.77563086 152170.14 6200 0 -76494.817 0 -76494.817 0.29076573 152170.17 6300 0 -76494.817 0 -76494.817 -0.18092852 152170.16 6400 0 -76494.817 0 -76494.817 -0.25749034 152170.16 6500 0 -76494.817 0 -76494.817 -0.50378453 152170.16 6600 0 -76494.817 0 -76494.817 -0.31014445 152170.06 6700 0 -76494.817 0 -76494.817 0.087737838 152170.01 6800 0 -76494.817 0 -76494.817 -0.1242957 152170.02 6900 0 -76494.817 0 -76494.817 -0.092250949 152170.02 7000 0 -76494.817 0 -76494.817 -0.26569096 152170.01 7100 0 -76494.817 0 -76494.817 -0.091365611 152170.01 7200 0 -76494.817 0 -76494.817 -0.25017843 152170.03 7300 0 -76494.817 0 -76494.817 -0.13785772 152170.01 7400 0 -76494.817 0 -76494.817 -0.045396159 152170.01 7500 0 -76494.817 0 -76494.817 -0.11274859 152170 7600 0 -76494.817 0 -76494.817 -0.059158506 152170 7700 0 -76494.817 0 -76494.817 -0.26574678 152170.03 7800 0 -76494.817 0 -76494.817 -0.030336471 152170.02 7900 0 -76494.817 0 -76494.817 0.1453311 152170.02 8000 0 -76494.817 0 -76494.817 -0.88575121 152170.11 8100 0 -76494.817 0 -76494.817 -0.038996546 152170.08 8200 0 -76494.817 0 -76494.817 0.0065002442 152170.07 8300 0 -76494.817 0 -76494.817 -0.11187281 152170.07 8400 0 -76494.817 0 -76494.817 0.037492991 152170.05 8500 0 -76494.817 0 -76494.817 -0.16486917 152170.07 8600 0 -76494.817 0 -76494.817 0.076479574 152170.07 8700 0 -76494.817 0 -76494.817 -0.011490418 152170.07 8800 0 -76494.817 0 -76494.817 -0.10113416 152170.07 8900 0 -76494.817 0 -76494.817 -0.024754743 152170.07 9000 0 -76494.817 0 -76494.817 -0.0021794423 152170.07 9100 0 -76494.817 0 -76494.817 0.016597355 152170.07 9200 0 -76494.817 0 -76494.817 -0.062226059 152170.07 9300 0 -76494.817 0 -76494.817 0.016844206 152170.07 9400 0 -76494.817 0 -76494.817 -0.030766213 152170.07 9500 0 -76494.817 0 -76494.817 -0.26208295 152170.09 9600 0 -76494.817 0 -76494.817 0.016337269 152170.07 9700 0 -76494.817 0 -76494.817 0.00023927735 152170.08 9800 0 -76494.817 0 -76494.817 0.026695491 152170.08 9900 0 -76494.817 0 -76494.817 0.059948626 152170.08 10000 0 -76494.817 0 -76494.817 -0.04855024 152170.09 10100 0 -76494.817 0 -76494.817 -0.0028983764 152170.09 10200 0 -76494.817 0 -76494.817 -0.007741318 152170.09 10300 0 -76494.817 0 -76494.817 0.0084173565 152170.09 10400 0 -76494.817 0 -76494.817 0.012693245 152170.09 10500 0 -76494.817 0 -76494.817 0.027080037 152170.08 10600 0 -76494.817 0 -76494.817 0.0044167247 152170.09 10700 0 -76494.817 0 -76494.817 0.013077907 152170.08 10800 0 -76494.817 0 -76494.817 -0.00064508053 152170.09 10900 0 -76494.817 0 -76494.817 -0.0083508093 152170.09 11000 0 -76494.817 0 -76494.817 0.015876444 152170.08 11100 0 -76494.817 0 -76494.817 0.022919057 152170.08 11200 0 -76494.817 0 -76494.817 0.0068959748 152170.08 11300 0 -76494.817 0 -76494.817 -0.0019148829 152170.08 11400 0 -76494.817 0 -76494.817 0.01107473 152170.08 11500 0 -76494.817 0 -76494.817 -0.019913384 152170.09 11600 0 -76494.817 0 -76494.817 -0.010235251 152170.08 11700 0 -76494.817 0 -76494.817 0.024856631 152170.08 11800 0 -76494.817 0 -76494.817 -0.012207111 152170.08 11900 0 -76494.817 0 -76494.817 -0.00034411517 152170.08 12000 0 -76494.817 0 -76494.817 0.013435765 152170.08 12100 0 -76494.817 0 -76494.817 -0.0037671817 152170.08 12200 0 -76494.817 0 -76494.817 -0.00082003069 152170.08 12300 0 -76494.817 0 -76494.817 -0.0074172574 152170.08 12400 0 -76494.817 0 -76494.817 0.0066820885 152170.08 12500 0 -76494.817 0 -76494.817 0.0030141705 152170.08 12600 0 -76494.817 0 -76494.817 0.00046261384 152170.08 12700 0 -76494.817 0 -76494.817 -0.00040859809 152170.08 12800 0 -76494.817 0 -76494.817 -0.011460863 152170.08 12900 0 -76494.817 0 -76494.817 -0.004994924 152170.08 13000 0 -76494.817 0 -76494.817 -0.0025458345 152170.08 13100 0 -76494.817 0 -76494.817 -0.0020983336 152170.08 13200 0 -76494.817 0 -76494.817 0.0010858356 152170.08 13300 0 -76494.817 0 -76494.817 0.0052011998 152170.08 13400 0 -76494.817 0 -76494.817 -0.00037467601 152170.08 13500 0 -76494.817 0 -76494.817 -0.0021138249 152170.08 13600 0 -76494.817 0 -76494.817 -0.0049898802 152170.08 13700 0 -76494.817 0 -76494.817 -0.002224275 152170.08 13800 0 -76494.817 0 -76494.817 -0.0014474583 152170.08 13900 0 -76494.817 0 -76494.817 0.0074738624 152170.08 14000 0 -76494.817 0 -76494.817 0.0013086136 152170.08 14100 0 -76494.817 0 -76494.817 -0.0062050396 152170.09 14200 0 -76494.817 0 -76494.817 0.013623246 152170.09 14300 0 -76494.817 0 -76494.817 7.6410887e-05 152170.09 14400 0 -76494.817 0 -76494.817 -0.0051355698 152170.09 14500 0 -76494.817 0 -76494.817 -0.0044894897 152170.09 14600 0 -76494.817 0 -76494.817 0.001898716 152170.09 14700 0 -76494.817 0 -76494.817 -0.0061659583 152170.09 14800 0 -76494.817 0 -76494.817 -0.005408604 152170.09 14900 0 -76494.817 0 -76494.817 0.0046094789 152170.09 15000 0 -76494.817 0 -76494.817 0.0045981053 152170.09 15100 0 -76494.817 0 -76494.817 0.0056415715 152170.09 15200 0 -76494.817 0 -76494.817 -0.0002039 152170.09 15300 0 -76494.817 0 -76494.817 -0.0028326813 152170.09 15400 0 -76494.817 0 -76494.817 0.0026079966 152170.09 15500 0 -76494.817 0 -76494.817 -0.010807843 152170.09 15600 0 -76494.817 0 -76494.817 -0.0057830665 152170.09 15700 0 -76494.817 0 -76494.817 0.0051586854 152170.09 15800 0 -76494.817 0 -76494.817 0.0010417552 152170.09 15900 0 -76494.817 0 -76494.817 -0.00015107171 152170.09 16000 0 -76494.817 0 -76494.817 -0.0017632586 152170.09 16100 0 -76494.817 0 -76494.817 3.1619706e-05 152170.09 16200 0 -76494.817 0 -76494.817 0.00029696078 152170.09 16300 0 -76494.817 0 -76494.817 0.00078363028 152170.09 16400 0 -76494.817 0 -76494.817 -0.0074304683 152170.09 16500 0 -76494.817 0 -76494.817 -0.0049179608 152170.09 16600 0 -76494.817 0 -76494.817 -0.0016418005 152170.09 16700 0 -76494.817 0 -76494.817 -0.0052741209 152170.09 16800 0 -76494.817 0 -76494.817 -0.0029538154 152170.09 16900 0 -76494.817 0 -76494.817 0.0035677611 152170.09 17000 0 -76494.817 0 -76494.817 0.0010751963 152170.09 17100 0 -76494.817 0 -76494.817 0.0054746339 152170.08 17200 0 -76494.817 0 -76494.817 -0.0067409796 152170.08 17300 0 -76494.817 0 -76494.817 -0.00096663481 152170.08 17400 0 -76494.817 0 -76494.817 0.0021275359 152170.08 17500 0 -76494.817 0 -76494.817 0.0024589374 152170.08 17600 0 -76494.817 0 -76494.817 0.0010128954 152170.08 17700 0 -76494.817 0 -76494.817 0.0023583688 152170.08 17800 0 -76494.817 0 -76494.817 0.0051768219 152170.08 17900 0 -76494.817 0 -76494.817 0.0010571909 152170.08 18000 0 -76494.817 0 -76494.817 -0.0042565167 152170.08 18100 0 -76494.817 0 -76494.817 0.0015958554 152170.08 18200 0 -76494.817 0 -76494.817 0.0044108818 152170.08 18300 0 -76494.817 0 -76494.817 -0.0051210895 152170.08 18400 0 -76494.817 0 -76494.817 -0.0020555983 152170.08 18500 0 -76494.817 0 -76494.817 -0.0023428649 152170.08 18600 0 -76494.817 0 -76494.817 -0.0003402744 152170.08 18700 0 -76494.817 0 -76494.817 -0.00024396352 152170.08 18800 0 -76494.817 0 -76494.817 0.0038685785 152170.08 18900 0 -76494.817 0 -76494.817 0.004200653 152170.08 19000 0 -76494.817 0 -76494.817 0.002991938 152170.08 19100 0 -76494.817 0 -76494.817 0.002716302 152170.08 19200 0 -76494.817 0 -76494.817 0.001746389 152170.08 19300 0 -76494.817 0 -76494.817 0.00069098827 152170.08 19400 0 -76494.817 0 -76494.817 0.0021347835 152170.08 19500 0 -76494.817 0 -76494.817 0.0018434554 152170.08 19600 0 -76494.817 0 -76494.817 0.0034827658 152170.08 19700 0 -76494.817 0 -76494.817 0.001194071 152170.08 19800 0 -76494.817 0 -76494.817 0.0010184592 152170.08 19900 0 -76494.817 0 -76494.817 -0.00050224247 152170.08 20000 0 -76494.817 0 -76494.817 -0.0028684344 152170.08 20100 0 -76494.817 0 -76494.817 0.0035623427 152170.08 20200 0 -76494.817 0 -76494.817 0.00090438405 152170.08 20300 0 -76494.817 0 -76494.817 0.0039168642 152170.08 20400 0 -76494.817 0 -76494.817 1.6988177e-05 152170.08 20500 0 -76494.817 0 -76494.817 -0.0015238457 152170.08 20600 0 -76494.817 0 -76494.817 0.0016188503 152170.08 20700 0 -76494.817 0 -76494.817 0.001379469 152170.08 20800 0 -76494.817 0 -76494.817 0.00014389886 152170.08 20900 0 -76494.817 0 -76494.817 -0.0015777208 152170.08 21000 0 -76494.817 0 -76494.817 0.0012932428 152170.08 21100 0 -76494.817 0 -76494.817 0.00033949162 152170.08 21200 0 -76494.817 0 -76494.817 -0.00011650267 152170.08 21300 0 -76494.817 0 -76494.817 -0.00081935914 152170.08 21400 0 -76494.817 0 -76494.817 -0.0018945065 152170.09 21500 0 -76494.817 0 -76494.817 -0.00039315331 152170.09 21600 0 -76494.817 0 -76494.817 -0.0039438893 152170.09 21700 0 -76494.817 0 -76494.817 0.00017349726 152170.09 21800 0 -76494.817 0 -76494.817 0.00048470523 152170.09 21900 0 -76494.817 0 -76494.817 2.5845021e-05 152170.09 22000 0 -76494.817 0 -76494.817 2.9054272e-05 152170.09 22100 0 -76494.817 0 -76494.817 -0.00072429335 152170.09 22200 0 -76494.817 0 -76494.817 -0.00034273913 152170.09 22300 0 -76494.817 0 -76494.817 -0.00011998939 152170.09 22400 0 -76494.817 0 -76494.817 2.5867157e-05 152170.09 22500 0 -76494.817 0 -76494.817 0.0016117806 152170.09 22600 0 -76494.817 0 -76494.817 -0.00065891127 152170.09 22700 0 -76494.817 0 -76494.817 0.00045440916 152170.09 22800 0 -76494.817 0 -76494.817 -0.0025870518 152170.09 22900 0 -76494.817 0 -76494.817 -0.00047829323 152170.09 23000 0 -76494.817 0 -76494.817 0.0021355988 152170.09 23100 0 -76494.817 0 -76494.817 0.00038917639 152170.09 23200 0 -76494.817 0 -76494.817 5.932359e-05 152170.09 23300 0 -76494.817 0 -76494.817 0.0016154538 152170.08 23400 0 -76494.817 0 -76494.817 -0.0010692603 152170.08 23500 0 -76494.817 0 -76494.817 8.2227786e-06 152170.08 23600 0 -76494.817 0 -76494.817 0.0022068801 152170.08 23700 0 -76494.817 0 -76494.817 -4.47596e-05 152170.08 23800 0 -76494.817 0 -76494.817 0.00049444869 152170.08 23900 0 -76494.817 0 -76494.817 -0.0021438541 152170.08 24000 0 -76494.817 0 -76494.817 0.00042262981 152170.08 24100 0 -76494.817 0 -76494.817 0.0006107963 152170.08 24200 0 -76494.817 0 -76494.817 -0.0020726881 152170.08 24300 0 -76494.817 0 -76494.817 -0.0008212874 152170.08 24400 0 -76494.817 0 -76494.817 0.0014288427 152170.08 24500 0 -76494.817 0 -76494.817 0.00050357954 152170.08 24600 0 -76494.817 0 -76494.817 -0.0019165553 152170.08 24700 0 -76494.817 0 -76494.817 0.00131288 152170.08 24800 0 -76494.817 0 -76494.817 0.00035250546 152170.08 24900 0 -76494.817 0 -76494.817 0.00012848299 152170.08 25000 0 -76494.817 0 -76494.817 0.00023054748 152170.08 25100 0 -76494.817 0 -76494.817 0.0050207152 152170.08 25200 0 -76494.817 0 -76494.817 -0.0018088085 152170.08 25300 0 -76494.817 0 -76494.817 0.0012425128 152170.08 25400 0 -76494.817 0 -76494.817 -0.00027017396 152170.08 25500 0 -76494.817 0 -76494.817 -0.0018756197 152170.08 25600 0 -76494.817 0 -76494.817 -0.0069819293 152170.08 25700 0 -76494.817 0 -76494.817 -0.00081225663 152170.08 25800 0 -76494.817 0 -76494.817 0.00022442644 152170.08 25900 0 -76494.817 0 -76494.817 -0.00056755816 152170.08 26000 0 -76494.817 0 -76494.817 0.00032807156 152170.08 26041 0 -76494.817 0 -76494.817 0.00020348921 152170.08 Loop time of 227.828 on 32 procs for 24616 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.5636433 -76494.8166949 -76494.8166949 Force two-norm initial, final = 384.946 9.38502e-05 Force max component initial, final = 367.688 5.35071e-05 Final line search alpha, max atom move = 1 5.35071e-05 Iterations, force evaluations = 24616 49232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.04 | 176.32 | 194.94 | 166.5 | 77.39 Neigh | 3.2767 | 7.0258 | 8.4445 | 65.9 | 3.08 Comm | 13.335 | 31.417 | 74.6 | 397.2 | 13.79 Output | 0.024044 | 0.024504 | 0.026257 | 0.3 | 0.01 Modify | 0.067712 | 0.095848 | 0.11723 | 4.2 | 0.04 Other | | 12.94 | | | 5.68 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2555.25 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34077.8 ave 39716 max 18002 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 3872 Dangerous builds = 2542 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26041 0 -76494.817 0 -76494.817 0.00020348921 152170.08 26042 0 -76494.817 0 -76494.817 -0.00043793099 152170.08 Loop time of 0.0259596 on 32 procs for 1 steps with 8640 atoms 57.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76494.8166949 -76494.8166949 -76494.8166949 Force two-norm initial, final = 9.38725e-05 8.91651e-05 Force max component initial, final = 5.35699e-05 4.37915e-05 Final line search alpha, max atom move = 1 4.37915e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080979 | 0.011387 | 0.012634 | 1.5 | 43.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081062 | 0.0020215 | 0.0051022 | 3.4 | 7.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 5.3719e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01255 | | | 48.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2555.25 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 4 20 Neighs: 34077.8 ave 39716 max 18002 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 49 -76494.8166948744 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 0*0.1 variable dely equal $b*0.1 variable dely equal 50*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0 ${dely} 0 units box displace_atoms TOP move 0 5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-0x-50y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.772 0 -76372.772 -45.271796 100 0 -76435.566 0 -76435.566 -254.94875 200 0 -76435.826 0 -76435.826 1083.8112 300 0 -76452.843 0 -76452.843 -763.41043 400 0 -76485.05 0 -76485.05 -3316.6432 500 0 -76492.139 0 -76492.139 -2256.742 600 0 -76494.184 0 -76494.184 -927.35595 700 0 -76494.906 0 -76494.906 73.234851 800 0 -76495.097 0 -76495.097 845.72917 900 0 -76495.102 0 -76495.102 894.8988 1000 0 -76495.102 0 -76495.102 881.62818 1100 0 -76495.102 0 -76495.102 877.49851 1200 0 -76495.102 0 -76495.102 879.78512 1295 0 -76495.102 0 -76495.102 880.28768 Loop time of 10.4937 on 32 procs for 1295 steps with 8640 atoms 77.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.772125 -76495.1020546 -76495.1020546 Force two-norm initial, final = 37.9654 9.75645e-05 Force max component initial, final = 3.71591 1.88377e-05 Final line search alpha, max atom move = 1 1.88377e-05 Iterations, force evaluations = 1295 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1064 | 8.4876 | 9.5574 | 39.7 | 80.88 Neigh | 0.0033259 | 0.0073948 | 0.0089231 | 2.2 | 0.07 Comm | 0.63689 | 1.5926 | 3.5439 | 79.1 | 15.18 Output | 0.0011163 | 0.0011785 | 0.0012391 | 0.1 | 0.01 Modify | 0.0037076 | 0.0047408 | 0.0060997 | 0.9 | 0.05 Other | | 0.4002 | | | 3.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2648.25 ave 3000 max 1658 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.3 ave 39696 max 17990 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090218 Ave neighs/atom = 126.183 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1295 0 -76495.102 0 -76495.102 880.28768 1296 0 -76495.102 0 -76495.102 880.28754 Loop time of 0.0261205 on 32 procs for 1 steps with 8640 atoms 55.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.1020546 -76495.1020546 -76495.1020546 Force two-norm initial, final = 9.75645e-05 3.3514e-05 Force max component initial, final = 1.88377e-05 7.29694e-06 Final line search alpha, max atom move = 1 7.29694e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080581 | 0.011344 | 0.012656 | 1.5 | 43.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077295 | 0.0020209 | 0.0050266 | 3.4 | 7.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.7369e-06 | 8.8215e-06 | 0.1 | 0.02 Other | | 0.01275 | | | 48.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2545.5 ave 2932 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1296 0 -76495.102 0 -76495.102 880.28754 152119.73 1300 0 -76495.343 0 -76495.343 -3.1001927 152168.65 1400 0 -76495.348 0 -76495.348 1.408096 152168.51 1500 0 -76495.348 0 -76495.348 -6.6111749 152169.04 1600 0 -76495.349 0 -76495.349 -0.44533003 152168.92 1700 0 -76495.349 0 -76495.349 4.044391 152168.8 1800 0 -76495.349 0 -76495.349 -0.45929497 152169.04 1900 0 -76495.349 0 -76495.349 1.3002519 152168.93 2000 0 -76495.349 0 -76495.349 0.30466947 152169.04 2100 0 -76495.349 0 -76495.349 -0.43680465 152169.14 2200 0 -76495.349 0 -76495.349 -0.78057615 152169.3 2300 0 -76495.349 0 -76495.349 -0.34909089 152169.5 2400 0 -76495.349 0 -76495.349 -1.1127378 152169.69 2500 0 -76495.349 0 -76495.349 -0.70593808 152169.66 2600 0 -76495.349 0 -76495.349 -1.0249138 152169.75 2700 0 -76495.349 0 -76495.349 -1.5555112 152169.94 2800 0 -76495.349 0 -76495.349 -0.31502454 152170.02 2900 0 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-76495.351 -0.012001801 152169.69 30400 0 -76495.351 0 -76495.351 -0.0012333204 152169.69 30500 0 -76495.351 0 -76495.351 0.00062651631 152169.69 30569 0 -76495.351 0 -76495.351 -0.0002080886 152169.69 Loop time of 268.616 on 32 procs for 29273 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.1020546 -76495.3513082 -76495.3513082 Force two-norm initial, final = 381.872 9.25798e-05 Force max component initial, final = 364.528 3.89353e-05 Final line search alpha, max atom move = 1 3.89353e-05 Iterations, force evaluations = 29273 58546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.1 | 209.36 | 231.88 | 185.3 | 77.94 Neigh | 2.9298 | 6.3936 | 7.6362 | 62.8 | 2.38 Comm | 15.481 | 37.167 | 87.767 | 434.2 | 13.84 Output | 0.028659 | 0.028996 | 0.031021 | 0.3 | 0.01 Modify | 0.081161 | 0.12025 | 0.16788 | 5.0 | 0.04 Other | | 15.54 | | | 5.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2547 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 3532 Dangerous builds = 2349 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30569 0 -76495.351 0 -76495.351 -0.0002080886 152169.69 30600 0 -76495.351 0 -76495.351 0.00018443386 152169.69 30700 0 -76495.351 0 -76495.351 -0.00046492432 152169.69 30800 0 -76495.351 0 -76495.351 -0.00046396879 152169.69 30900 0 -76495.351 0 -76495.351 -0.00090322221 152169.69 31000 0 -76495.351 0 -76495.351 0.00014592573 152169.69 31008 0 -76495.351 0 -76495.351 -0.0001260071 152169.69 Loop time of 3.94017 on 32 procs for 439 steps with 8640 atoms 77.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.3513082 -76495.3513082 -76495.3513082 Force two-norm initial, final = 9.25983e-05 9.96005e-05 Force max component initial, final = 3.89807e-05 3.50252e-05 Final line search alpha, max atom move = 1 3.50252e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2561 | 3.1187 | 3.4736 | 24.0 | 79.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21911 | 0.54388 | 1.3043 | 53.7 | 13.80 Output | 0.00048494 | 0.00050353 | 0.00060987 | 0.1 | 0.01 Modify | 0.0012054 | 0.0018077 | 0.0026658 | 0.7 | 0.05 Other | | 0.2753 | | | 6.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2547 ave 2939 max 1621 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39716 max 18136 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 0 50 -76495.3513081911 undump OUT1 next b jump in.gamma-surf loopb next a jump in.gamma-surf loopa variable a loop 0 50 label loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 0*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-0y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.328 0 -76376.328 -372.30942 100 0 -76443.797 0 -76443.797 -519.36032 200 0 -76466.007 0 -76466.007 -2544.7078 300 0 -76477.491 0 -76477.491 -2151.388 400 0 -76481.932 0 -76481.932 -2251.5247 500 0 -76486.107 0 -76486.107 -2800.5358 600 0 -76490.088 0 -76490.088 -3154.8374 700 0 -76493.524 0 -76493.524 -3379.7205 800 0 -76495.535 0 -76495.535 -2645.9971 900 0 -76496.628 0 -76496.628 -745.77356 1000 0 -76496.688 0 -76496.688 -394.42334 1100 0 -76496.74 0 -76496.74 329.42198 1200 0 -76496.744 0 -76496.744 359.64256 1300 0 -76496.745 0 -76496.745 407.74373 1400 0 -76496.745 0 -76496.745 410.58517 1500 0 -76496.745 0 -76496.745 410.58517 1600 0 -76496.745 0 -76496.745 410.58517 1700 0 -76496.745 0 -76496.745 410.58517 1800 0 -76496.745 0 -76496.745 410.58517 1900 0 -76496.745 0 -76496.745 410.58517 2000 0 -76496.745 0 -76496.745 410.58517 2100 0 -76496.745 0 -76496.745 410.58517 2200 0 -76496.745 0 -76496.745 410.58517 2300 0 -76496.745 0 -76496.745 410.58517 2400 0 -76496.745 0 -76496.745 410.58517 2500 0 -76496.745 0 -76496.745 410.58517 2600 0 -76496.745 0 -76496.745 410.58517 2700 0 -76496.745 0 -76496.745 410.58517 2800 0 -76496.745 0 -76496.745 410.58517 2900 0 -76496.745 0 -76496.745 410.58517 3000 0 -76496.745 0 -76496.745 410.58517 3100 0 -76496.745 0 -76496.745 410.58517 3200 0 -76496.745 0 -76496.745 410.58517 3300 0 -76496.745 0 -76496.745 410.58517 3400 0 -76496.746 0 -76496.746 432.04073 3500 0 -76496.749 0 -76496.749 702.9302 3600 0 -76496.749 0 -76496.749 703.94599 3700 0 -76496.749 0 -76496.749 704.31064 3800 0 -76496.749 0 -76496.749 705.08561 3900 0 -76496.749 0 -76496.749 705.63404 4000 0 -76496.749 0 -76496.749 705.96785 4100 0 -76496.749 0 -76496.749 706.32438 4200 0 -76496.749 0 -76496.749 706.49915 4300 0 -76496.749 0 -76496.749 706.72146 4400 0 -76496.749 0 -76496.749 707.54974 4500 0 -76496.749 0 -76496.749 707.60832 4600 0 -76496.749 0 -76496.749 707.59877 4700 0 -76496.749 0 -76496.749 707.65888 4800 0 -76496.749 0 -76496.749 707.62619 4900 0 -76496.749 0 -76496.749 707.69037 5000 0 -76496.749 0 -76496.749 707.69108 5100 0 -76496.749 0 -76496.749 707.70699 5200 0 -76496.749 0 -76496.749 707.73474 5300 0 -76496.749 0 -76496.749 707.77469 5400 0 -76496.749 0 -76496.749 707.7695 5500 0 -76496.749 0 -76496.749 707.81145 5600 0 -76496.749 0 -76496.749 707.81212 5700 0 -76496.749 0 -76496.749 707.82488 5800 0 -76496.749 0 -76496.749 707.84149 5900 0 -76496.749 0 -76496.749 707.88455 6000 0 -76496.749 0 -76496.749 707.88778 6100 0 -76496.749 0 -76496.749 707.94426 6200 0 -76496.749 0 -76496.749 707.96063 6300 0 -76496.749 0 -76496.749 707.94428 6400 0 -76496.749 0 -76496.749 707.98844 6500 0 -76496.749 0 -76496.749 708.0063 6600 0 -76496.749 0 -76496.749 708.01206 6700 0 -76496.749 0 -76496.749 708.03589 6800 0 -76496.749 0 -76496.749 708.03837 6900 0 -76496.749 0 -76496.749 708.05503 7000 0 -76496.749 0 -76496.749 708.05324 7100 0 -76496.749 0 -76496.749 708.10178 7200 0 -76496.749 0 -76496.749 708.06147 7300 0 -76496.749 0 -76496.749 708.18847 7400 0 -76496.749 0 -76496.749 708.23167 7500 0 -76496.749 0 -76496.749 708.22909 7600 0 -76496.749 0 -76496.749 708.23983 7700 0 -76496.749 0 -76496.749 708.24128 7781 0 -76496.749 0 -76496.749 708.24696 Loop time of 164.217 on 32 procs for 7781 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.3279215 -76496.7488152 -76496.7488152 Force two-norm initial, final = 29.8247 9.66022e-05 Force max component initial, final = 3.71591 1.44517e-05 Final line search alpha, max atom move = 1 1.44517e-05 Iterations, force evaluations = 7781 37414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.902 | 134.09 | 151.14 | 160.3 | 81.66 Neigh | 0.0079927 | 0.018687 | 0.023169 | 3.5 | 0.01 Comm | 9.3144 | 24.397 | 58.259 | 323.6 | 14.86 Output | 0.0082922 | 0.0083974 | 0.0089085 | 0.1 | 0.01 Modify | 0.052556 | 0.093211 | 0.13878 | 7.2 | 0.06 Other | | 5.605 | | | 3.41 Nlocal: 270 ave 303 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2596.62 ave 2947 max 1608 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.9 ave 39833 max 17091 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090428 Ave neighs/atom = 126.207 Neighbor list builds = 10 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 7781 0 -76496.749 0 -76496.749 708.24696 7782 0 -76496.749 0 -76496.749 708.2435 Loop time of 0.0272812 on 32 procs for 1 steps with 8640 atoms 50.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7488152 -76496.7488152 -76496.7488152 Force two-norm initial, final = 9.66022e-05 8.76308e-05 Force max component initial, final = 1.44517e-05 1.60128e-05 Final line search alpha, max atom move = 1 1.60128e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0078654 | 0.011317 | 0.01265 | 1.5 | 41.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077271 | 0.0020494 | 0.0052326 | 3.3 | 7.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.4969e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01391 | | | 50.98 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1571 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39762 max 17091 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7782 0 -76496.749 0 -76496.749 708.2435 152119.73 7800 0 -76496.927 0 -76496.927 -0.52468629 152160.05 7900 0 -76496.929 0 -76496.929 -6.933948 152159.98 8000 0 -76496.929 0 -76496.929 5.6598962 152159.56 8100 0 -76496.929 0 -76496.929 -0.69647169 152159.69 8200 0 -76496.929 0 -76496.929 0.67223334 152159.65 8300 0 -76496.929 0 -76496.929 -0.17437954 152159.72 8400 0 -76496.929 0 -76496.929 0.077363782 152159.74 8500 0 -76496.929 0 -76496.929 0.13032473 152159.77 8600 0 -76496.929 0 -76496.929 -0.1188143 152159.79 8700 0 -76496.929 0 -76496.929 -0.039443349 152159.81 8800 0 -76496.929 0 -76496.929 0.43794825 152159.96 8900 0 -76496.929 0 -76496.929 1.2535665 152159.97 9000 0 -76496.929 0 -76496.929 -0.37604204 152160.07 9100 0 -76496.929 0 -76496.929 0.28844788 152160.05 9200 0 -76496.929 0 -76496.929 0.094401702 152160.06 9300 0 -76496.929 0 -76496.929 0.035409816 152160.07 9400 0 -76496.929 0 -76496.929 -0.0066076452 152160.08 9500 0 -76496.929 0 -76496.929 -0.17163119 152160.09 9600 0 -76496.929 0 -76496.929 -0.0062715142 152160.09 9700 0 -76496.929 0 -76496.929 -0.00094101252 152160.13 9800 0 -76496.929 0 -76496.929 -0.12466638 152160.13 9900 0 -76496.929 0 -76496.929 0.054566985 152160.12 10000 0 -76496.929 0 -76496.929 0.015015983 152160.12 10100 0 -76496.929 0 -76496.929 0.088322617 152160.12 10200 0 -76496.929 0 -76496.929 0.27409457 152160.11 10300 0 -76496.929 0 -76496.929 -0.069856499 152160.13 10400 0 -76496.929 0 -76496.929 -0.00043009846 152160.13 10500 0 -76496.929 0 -76496.929 -0.10101987 152160.13 10600 0 -76496.929 0 -76496.929 0.0011345099 152160.13 10700 0 -76496.929 0 -76496.929 -0.01471196 152160.13 10800 0 -76496.929 0 -76496.929 0.15767398 152160.12 10900 0 -76496.929 0 -76496.929 -0.022060314 152160.13 11000 0 -76496.929 0 -76496.929 -0.056210364 152160.13 11100 0 -76496.929 0 -76496.929 0.02942849 152160.13 11200 0 -76496.929 0 -76496.929 -0.11463491 152160.14 11300 0 -76496.929 0 -76496.929 -0.022744861 152160.13 11400 0 -76496.929 0 -76496.929 0.012237693 152160.13 11500 0 -76496.929 0 -76496.929 0.006494197 152160.13 11600 0 -76496.929 0 -76496.929 0.08198159 152160.13 11700 0 -76496.929 0 -76496.929 0.0059991602 152160.14 11800 0 -76496.929 0 -76496.929 -0.29808079 152160.15 11900 0 -76496.929 0 -76496.929 0.0038559378 152160.14 12000 0 -76496.929 0 -76496.929 0.030800613 152160.14 12100 0 -76496.929 0 -76496.929 -0.18307174 152160.15 12200 0 -76496.929 0 -76496.929 -0.00030903295 152160.14 12300 0 -76496.929 0 -76496.929 0.43406478 152160.12 12400 0 -76496.929 0 -76496.929 -0.0039584 152160.14 12500 0 -76496.929 0 -76496.929 0.0051275014 152160.14 12600 0 -76496.929 0 -76496.929 -0.02522136 152160.14 12700 0 -76496.929 0 -76496.929 0.00030050865 152160.14 12800 0 -76496.929 0 -76496.929 -0.19380257 152160.23 12900 0 -76496.929 0 -76496.929 0.0035507881 152160.22 13000 0 -76496.929 0 -76496.929 0.092631919 152160.21 13100 0 -76496.929 0 -76496.929 0.091117444 152160.13 13200 0 -76496.929 0 -76496.929 0.0093545226 152160.13 13300 0 -76496.929 0 -76496.929 0.0064859817 152160.13 13400 0 -76496.929 0 -76496.929 -0.10811695 152160.14 13500 0 -76496.929 0 -76496.929 -0.33525363 152160.14 13600 0 -76496.929 0 -76496.929 0.032571176 152160.12 13700 0 -76496.929 0 -76496.929 -0.050571805 152160.13 13800 0 -76496.929 0 -76496.929 -0.015139163 152160.13 13900 0 -76496.929 0 -76496.929 -0.005356105 152160.13 14000 0 -76496.929 0 -76496.929 -0.00048509022 152160.13 14100 0 -76496.929 0 -76496.929 -0.013937516 152160.13 14200 0 -76496.929 0 -76496.929 0.52410065 152160.17 14300 0 -76496.929 0 -76496.929 0.0056204456 152160.2 14400 0 -76496.929 0 -76496.929 0.013312454 152160.19 14500 0 -76496.929 0 -76496.929 0.056719667 152160.18 14600 0 -76496.929 0 -76496.929 -0.07052635 152160.18 14700 0 -76496.929 0 -76496.929 -0.008794934 152160.17 14800 0 -76496.929 0 -76496.929 -0.015167131 152160.17 14900 0 -76496.929 0 -76496.929 -0.087191435 152160.18 15000 0 -76496.929 0 -76496.929 0.034247413 152160.17 15100 0 -76496.929 0 -76496.929 -0.024489254 152160.17 15200 0 -76496.929 0 -76496.929 -0.023409978 152160.17 15300 0 -76496.929 0 -76496.929 -0.003094768 152160.17 15400 0 -76496.929 0 -76496.929 0.009696033 152160.17 15500 0 -76496.929 0 -76496.929 -0.0020065842 152160.17 15600 0 -76496.929 0 -76496.929 0.069354017 152160.17 15700 0 -76496.929 0 -76496.929 0.20513623 152160.16 15800 0 -76496.929 0 -76496.929 -0.010300467 152160.17 15900 0 -76496.929 0 -76496.929 -0.0010265335 152160.17 16000 0 -76496.929 0 -76496.929 -0.0037956489 152160.17 16100 0 -76496.929 0 -76496.929 0.046533834 152160.17 16200 0 -76496.929 0 -76496.929 0.049261763 152160.17 16300 0 -76496.929 0 -76496.929 2.2805643e-05 152160.17 16400 0 -76496.929 0 -76496.929 -0.018529928 152160.17 16500 0 -76496.929 0 -76496.929 0.0074334144 152160.17 16600 0 -76496.929 0 -76496.929 -0.0024268403 152160.17 16700 0 -76496.929 0 -76496.929 -0.013985928 152160.17 16800 0 -76496.929 0 -76496.929 -0.02880486 152160.17 16900 0 -76496.929 0 -76496.929 -0.0013213832 152160.12 17000 0 -76496.929 0 -76496.929 0.030641621 152160.12 17100 0 -76496.929 0 -76496.929 -0.0095135184 152160.12 17200 0 -76496.929 0 -76496.929 -0.0011548555 152160.12 17300 0 -76496.929 0 -76496.929 0.0093179822 152160.12 17400 0 -76496.929 0 -76496.929 0.0013652332 152160.13 17500 0 -76496.929 0 -76496.929 0.010002368 152160.13 17600 0 -76496.929 0 -76496.929 0.029652491 152160.13 17700 0 -76496.929 0 -76496.929 -0.15796532 152160.14 17800 0 -76496.929 0 -76496.929 -0.0047379756 152160.13 17900 0 -76496.929 0 -76496.929 -0.0034895635 152160.13 18000 0 -76496.929 0 -76496.929 0.010620733 152160.13 18100 0 -76496.929 0 -76496.929 0.014679774 152160.13 18200 0 -76496.929 0 -76496.929 0.011634226 152160.13 18300 0 -76496.929 0 -76496.929 -0.038978852 152160.13 18400 0 -76496.929 0 -76496.929 -0.059627636 152160.13 18500 0 -76496.929 0 -76496.929 0.0018637419 152160.13 18600 0 -76496.929 0 -76496.929 -0.00012336692 152160.14 18700 0 -76496.929 0 -76496.929 -0.013340396 152160.14 18800 0 -76496.929 0 -76496.929 0.0045753461 152160.14 18900 0 -76496.929 0 -76496.929 0.028239371 152160.14 19000 0 -76496.929 0 -76496.929 0.037381352 152160.14 19100 0 -76496.929 0 -76496.929 -0.019092581 152160.15 19200 0 -76496.929 0 -76496.929 -0.0051396321 152160.15 19300 0 -76496.929 0 -76496.929 0.062747849 152160.14 19400 0 -76496.929 0 -76496.929 0.0032298297 152160.15 19500 0 -76496.929 0 -76496.929 -0.0037669833 152160.15 19600 0 -76496.929 0 -76496.929 -0.020031186 152160.15 19700 0 -76496.929 0 -76496.929 0.00048945207 152160.15 19800 0 -76496.929 0 -76496.929 0.037340836 152160.14 19900 0 -76496.929 0 -76496.929 0.01556723 152160.15 20000 0 -76496.929 0 -76496.929 -0.27051221 152160.16 20100 0 -76496.929 0 -76496.929 -0.008715056 152160.15 20155 0 -76496.929 0 -76496.929 0.00012958956 152160.15 Loop time of 175.415 on 32 procs for 12373 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7488152 -76496.9293555 -76496.9293555 Force two-norm initial, final = 326.202 9.90543e-05 Force max component initial, final = 308.303 2.61961e-05 Final line search alpha, max atom move = 1 2.61961e-05 Iterations, force evaluations = 12373 35612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.02 | 128.78 | 141.26 | 122.5 | 73.41 Neigh | 5.8831 | 13.437 | 15.807 | 91.6 | 7.66 Comm | 10.343 | 24.084 | 56.92 | 315.0 | 13.73 Output | 0.012125 | 0.012392 | 0.013361 | 0.2 | 0.01 Modify | 0.050874 | 0.06983 | 0.085293 | 3.4 | 0.04 Other | | 9.034 | | | 5.15 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1571 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39773 max 17091 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 7384 Dangerous builds = 5085 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20155 0 -76496.929 0 -76496.929 0.00012958956 152160.15 20200 0 -76496.929 0 -76496.929 0.0011517627 152160.15 20300 0 -76496.929 0 -76496.929 0.01687534 152160.15 20400 0 -76496.929 0 -76496.929 0.046598242 152160.15 20409 0 -76496.929 0 -76496.929 -5.1681675e-05 152160.15 Loop time of 2.83445 on 32 procs for 254 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.9293555 -76496.9293555 -76496.9293555 Force two-norm initial, final = 9.90519e-05 9.90303e-05 Force max component initial, final = 2.61924e-05 4.23795e-05 Final line search alpha, max atom move = 1 4.23795e-05 Iterations, force evaluations = 254 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 2.1203 | 2.3358 | 17.4 | 74.80 Neigh | 0.057316 | 0.1308 | 0.15408 | 9.0 | 4.61 Comm | 0.16016 | 0.38664 | 0.9356 | 42.0 | 13.64 Output | 0.00028801 | 0.0003055 | 0.0003202 | 0.0 | 0.01 Modify | 0.00085568 | 0.0011703 | 0.0015762 | 0.6 | 0.04 Other | | 0.1952 | | | 6.89 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1571 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39773 max 17091 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 72 Dangerous builds = 46 print "GAMMA: $a $b ${ener}" GAMMA: 1 0 -76496.9293555343 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 1*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-1y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.565 0 -76376.565 -348.05228 100 0 -76441.942 0 -76441.942 -518.03544 200 0 -76466.678 0 -76466.678 -2498.0873 300 0 -76478.031 0 -76478.031 -2190.3329 400 0 -76489.228 0 -76489.228 -3790.621 500 0 -76494.032 0 -76494.032 -3207.246 600 0 -76495.965 0 -76495.965 -2058.6111 700 0 -76496.636 0 -76496.636 -709.60383 800 0 -76496.758 0 -76496.758 52.354869 900 0 -76496.762 0 -76496.762 126.1868 1000 0 -76496.77 0 -76496.77 345.35811 1100 0 -76496.772 0 -76496.772 416.23469 1200 0 -76496.773 0 -76496.773 462.24988 1300 0 -76496.775 0 -76496.775 611.6425 1400 0 -76496.776 0 -76496.776 691.16673 1500 0 -76496.776 0 -76496.776 696.43662 1600 0 -76496.776 0 -76496.776 698.79292 1700 0 -76496.776 0 -76496.776 701.74674 1800 0 -76496.776 0 -76496.776 704.08099 1900 0 -76496.776 0 -76496.776 705.31384 2000 0 -76496.776 0 -76496.776 713.01168 2100 0 -76496.776 0 -76496.776 714.06037 2200 0 -76496.776 0 -76496.776 715.2413 2300 0 -76496.776 0 -76496.776 715.18968 2400 0 -76496.776 0 -76496.776 715.17267 2500 0 -76496.776 0 -76496.776 715.13659 2600 0 -76496.776 0 -76496.776 715.02386 2700 0 -76496.776 0 -76496.776 715.08915 2800 0 -76496.776 0 -76496.776 715.10815 2806 0 -76496.776 0 -76496.776 715.09867 Loop time of 38.0034 on 32 procs for 2806 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.5652872 -76496.7757126 -76496.7757126 Force two-norm initial, final = 29.9176 9.97269e-05 Force max component initial, final = 3.71591 2.0519e-05 Final line search alpha, max atom move = 1 2.0519e-05 Iterations, force evaluations = 2806 8760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.271 | 31.015 | 34.541 | 75.9 | 81.61 Neigh | 0.0067852 | 0.014739 | 0.017619 | 3.0 | 0.04 Comm | 2.3055 | 5.511 | 13.013 | 155.8 | 14.50 Output | 0.0027833 | 0.002849 | 0.0030644 | 0.1 | 0.01 Modify | 0.012177 | 0.017674 | 0.026028 | 2.6 | 0.05 Other | | 1.442 | | | 3.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.56 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.8 ave 39727 max 17967 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090457 Ave neighs/atom = 126.21 Neighbor list builds = 8 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2806 0 -76496.776 0 -76496.776 715.09867 2807 0 -76496.776 0 -76496.776 715.10054 Loop time of 0.0266563 on 32 procs for 1 steps with 8640 atoms 53.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7757126 -76496.7757126 -76496.7757126 Force two-norm initial, final = 9.97269e-05 8.13727e-05 Force max component initial, final = 2.0519e-05 1.59504e-05 Final line search alpha, max atom move = 1 1.59504e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080802 | 0.011415 | 0.013019 | 1.5 | 42.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074315 | 0.002158 | 0.0050304 | 2.9 | 8.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.1228e-06 | 1.0967e-05 | 0.1 | 0.03 Other | | 0.01308 | | | 49.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39762 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2807 0 -76496.776 0 -76496.776 715.10054 152119.73 2900 0 -76496.958 0 -76496.958 0.45759106 152159.84 3000 0 -76496.958 0 -76496.958 -1.7295117 152159.98 3100 0 -76496.958 0 -76496.958 -0.38198154 152160.11 3200 0 -76496.958 0 -76496.958 -5.3053928 152160.24 3300 0 -76496.958 0 -76496.958 -1.4264691 152160.02 3400 0 -76496.958 0 -76496.958 -2.5338986 152160.15 3500 0 -76496.958 0 -76496.958 -0.0014539271 152160.02 3600 0 -76496.958 0 -76496.958 1.4494367 152159.97 3700 0 -76496.958 0 -76496.958 0.16807894 152160.01 3800 0 -76496.958 0 -76496.958 1.9715521 152159.95 3900 0 -76496.958 0 -76496.958 -0.56944821 152160.1 4000 0 -76496.958 0 -76496.958 -0.719708 152160.1 4100 0 -76496.959 0 -76496.959 -0.09885068 152160.37 4200 0 -76496.959 0 -76496.959 -0.43734197 152160.43 4300 0 -76496.959 0 -76496.959 0.02314045 152160.4 4400 0 -76496.959 0 -76496.959 0.0047549123 152160.41 4500 0 -76496.959 0 -76496.959 -0.97581621 152160.47 4600 0 -76496.959 0 -76496.959 -0.14236343 152160.43 4700 0 -76496.959 0 -76496.959 0.0045903278 152160.43 4800 0 -76496.959 0 -76496.959 -0.084619627 152160.44 4900 0 -76496.959 0 -76496.959 0.0079341529 152160.43 5000 0 -76496.959 0 -76496.959 -0.0032754712 152160.43 5100 0 -76496.959 0 -76496.959 0.18989435 152160.43 5200 0 -76496.959 0 -76496.959 -0.042197563 152160.52 5300 0 -76496.959 0 -76496.959 -0.72750449 152160.49 5400 0 -76496.959 0 -76496.959 0.028801435 152160.45 5500 0 -76496.959 0 -76496.959 -0.0083126299 152160.47 5600 0 -76496.959 0 -76496.959 -0.038667119 152160.48 5700 0 -76496.959 0 -76496.959 0.28627115 152160.46 5800 0 -76496.959 0 -76496.959 0.065154844 152160.47 5900 0 -76496.959 0 -76496.959 0.44956444 152160.45 6000 0 -76496.959 0 -76496.959 -0.11470839 152160.49 6100 0 -76496.959 0 -76496.959 -1.3700336 152160.56 6200 0 -76496.959 0 -76496.959 0.0032901528 152160.49 6300 0 -76496.959 0 -76496.959 -0.0037699182 152160.49 6400 0 -76496.959 0 -76496.959 0.036319511 152160.48 6500 0 -76496.959 0 -76496.959 0.10696314 152160.48 6600 0 -76496.959 0 -76496.959 -0.066577449 152160.49 6700 0 -76496.959 0 -76496.959 0.0009957467 152160.49 6800 0 -76496.959 0 -76496.959 0.0056566498 152160.49 6900 0 -76496.959 0 -76496.959 -0.3581395 152160.5 7000 0 -76496.959 0 -76496.959 -0.15593166 152160.5 7100 0 -76496.959 0 -76496.959 0.00038467817 152160.49 7200 0 -76496.959 0 -76496.959 0.21053008 152160.47 7300 0 -76496.959 0 -76496.959 -0.018962322 152160.49 7400 0 -76496.959 0 -76496.959 -0.66831181 152160.52 7500 0 -76496.959 0 -76496.959 -0.0042797796 152160.49 7600 0 -76496.959 0 -76496.959 0.039819619 152160.48 7700 0 -76496.959 0 -76496.959 -0.010098206 152160.49 7800 0 -76496.959 0 -76496.959 -0.28833672 152160.5 7900 0 -76496.959 0 -76496.959 -0.013823361 152160.49 8000 0 -76496.959 0 -76496.959 -0.055549614 152160.49 8100 0 -76496.959 0 -76496.959 0.10795748 152160.48 8200 0 -76496.959 0 -76496.959 -0.15172264 152160.5 8300 0 -76496.959 0 -76496.959 -0.016189091 152160.49 8400 0 -76496.959 0 -76496.959 -0.14620504 152160.5 8500 0 -76496.959 0 -76496.959 -0.019579004 152160.49 8600 0 -76496.959 0 -76496.959 -0.010868185 152160.49 8700 0 -76496.959 0 -76496.959 0.02240261 152160.49 8800 0 -76496.959 0 -76496.959 -0.021369176 152160.51 8900 0 -76496.959 0 -76496.959 0.028133289 152160.51 8902 0 -76496.959 0 -76496.959 -0.018486058 152160.51 Loop time of 99.7084 on 32 procs for 6095 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7757126 -76496.9587893 -76496.9587893 Force two-norm initial, final = 328.607 0.0123671 Force max component initial, final = 310.696 0.0108275 Final line search alpha, max atom move = 0.000100401 1.0871e-06 Iterations, force evaluations = 6095 20034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.952 | 72.061 | 78.279 | 84.7 | 72.27 Neigh | 4.305 | 9.2596 | 10.897 | 75.8 | 9.29 Comm | 6.0576 | 13.197 | 31.185 | 235.2 | 13.24 Output | 0.0060496 | 0.0061448 | 0.0065999 | 0.2 | 0.01 Modify | 0.029455 | 0.040614 | 0.058748 | 3.7 | 0.04 Other | | 5.144 | | | 5.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39773 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 5090 Dangerous builds = 3792 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8902 0 -76496.959 0 -76496.959 -0.018486058 152160.51 9000 0 -76496.959 0 -76496.959 0.0078685424 152160.51 9100 0 -76496.959 0 -76496.959 -0.065155092 152160.52 9200 0 -76496.959 0 -76496.959 0.0010111155 152160.51 9300 0 -76496.959 0 -76496.959 -0.093047632 152160.52 9400 0 -76496.959 0 -76496.959 -0.1067547 152160.52 9500 0 -76496.959 0 -76496.959 -0.0085367327 152160.51 9600 0 -76496.959 0 -76496.959 0.006409093 152160.51 9700 0 -76496.959 0 -76496.959 -0.013278624 152160.51 9800 0 -76496.959 0 -76496.959 -0.0038347952 152160.51 9900 0 -76496.959 0 -76496.959 0.0082808965 152160.51 10000 0 -76496.959 0 -76496.959 0.0033878371 152160.51 10100 0 -76496.959 0 -76496.959 -0.0036867902 152160.51 10200 0 -76496.959 0 -76496.959 0.0087242493 152160.51 10300 0 -76496.959 0 -76496.959 -0.014921604 152160.51 10400 0 -76496.959 0 -76496.959 -0.0042740259 152160.51 10500 0 -76496.959 0 -76496.959 0.0098334998 152160.51 10600 0 -76496.959 0 -76496.959 -0.058792202 152160.52 10700 0 -76496.959 0 -76496.959 -0.022089371 152160.51 10800 0 -76496.959 0 -76496.959 -0.008730572 152160.51 10900 0 -76496.959 0 -76496.959 0.0065946382 152160.51 11000 0 -76496.959 0 -76496.959 -0.054319477 152160.52 11100 0 -76496.959 0 -76496.959 0.012341555 152160.51 11200 0 -76496.959 0 -76496.959 -0.068720852 152160.52 11300 0 -76496.959 0 -76496.959 -0.1325921 152160.52 11400 0 -76496.959 0 -76496.959 -0.04171129 152160.51 11500 0 -76496.959 0 -76496.959 0.045937869 152160.51 11600 0 -76496.959 0 -76496.959 0.040934383 152160.51 11700 0 -76496.959 0 -76496.959 -0.0018455216 152160.51 11800 0 -76496.959 0 -76496.959 -0.3333185 152160.53 11900 0 -76496.959 0 -76496.959 -0.026079781 152160.51 12000 0 -76496.959 0 -76496.959 -0.0010443694 152160.51 12100 0 -76496.959 0 -76496.959 -0.093400351 152160.52 12200 0 -76496.959 0 -76496.959 0.0022400914 152160.51 12300 0 -76496.959 0 -76496.959 -0.018342276 152160.51 12400 0 -76496.959 0 -76496.959 0.0054173435 152160.51 12500 0 -76496.959 0 -76496.959 -0.00094504537 152160.51 12600 0 -76496.959 0 -76496.959 0.070745349 152160.51 12700 0 -76496.959 0 -76496.959 -0.013608353 152160.51 12800 0 -76496.959 0 -76496.959 0.0048014696 152160.51 12900 0 -76496.959 0 -76496.959 0.1152767 152160.5 13000 0 -76496.959 0 -76496.959 0.12385651 152160.5 13100 0 -76496.959 0 -76496.959 0.0010927508 152160.51 13200 0 -76496.959 0 -76496.959 0.004026899 152160.51 13300 0 -76496.959 0 -76496.959 -0.011561567 152160.51 13400 0 -76496.959 0 -76496.959 -0.017513429 152160.51 13500 0 -76496.959 0 -76496.959 -0.049937472 152160.51 13600 0 -76496.959 0 -76496.959 0.02320121 152160.51 13700 0 -76496.959 0 -76496.959 -0.0013523532 152160.51 13800 0 -76496.959 0 -76496.959 -0.019169794 152160.51 13900 0 -76496.959 0 -76496.959 0.00066670369 152160.51 14000 0 -76496.959 0 -76496.959 0.014424854 152160.51 14100 0 -76496.959 0 -76496.959 0.0015543337 152160.51 14200 0 -76496.959 0 -76496.959 0.021151187 152160.51 14300 0 -76496.959 0 -76496.959 -0.00077126223 152160.51 14400 0 -76496.959 0 -76496.959 0.46516522 152160.49 14500 0 -76496.959 0 -76496.959 -0.13094591 152160.52 14600 0 -76496.959 0 -76496.959 0.0033097058 152160.51 14700 0 -76496.959 0 -76496.959 -0.0086972302 152160.51 14800 0 -76496.959 0 -76496.959 -0.0048068806 152160.51 14900 0 -76496.959 0 -76496.959 -0.044424276 152160.51 15000 0 -76496.959 0 -76496.959 0.13842462 152160.5 15100 0 -76496.959 0 -76496.959 -0.36131552 152160.53 15200 0 -76496.959 0 -76496.959 0.034639168 152160.51 15300 0 -76496.959 0 -76496.959 -0.14767986 152160.52 15400 0 -76496.959 0 -76496.959 -0.030560957 152160.51 15500 0 -76496.959 0 -76496.959 -0.05613588 152160.51 15600 0 -76496.959 0 -76496.959 -0.0051108077 152160.51 15700 0 -76496.959 0 -76496.959 0.071736008 152160.51 15800 0 -76496.959 0 -76496.959 0.023980488 152160.51 15900 0 -76496.959 0 -76496.959 0.051184322 152160.51 16000 0 -76496.959 0 -76496.959 0.0015777287 152160.51 16100 0 -76496.959 0 -76496.959 -0.0040959447 152160.51 16200 0 -76496.959 0 -76496.959 -0.0015422299 152160.51 16300 0 -76496.959 0 -76496.959 0.059836427 152160.51 16400 0 -76496.959 0 -76496.959 0.28321474 152160.5 16500 0 -76496.959 0 -76496.959 0.0085683132 152160.51 16600 0 -76496.959 0 -76496.959 0.036436552 152160.51 16700 0 -76496.959 0 -76496.959 0.0043592096 152160.51 16800 0 -76496.959 0 -76496.959 0.0060163755 152160.51 16900 0 -76496.959 0 -76496.959 0.0293702 152160.51 17000 0 -76496.959 0 -76496.959 0.0076725455 152160.51 17100 0 -76496.959 0 -76496.959 -0.0036770558 152160.51 17200 0 -76496.959 0 -76496.959 -0.0086905748 152160.51 17300 0 -76496.959 0 -76496.959 0.21132023 152160.5 17400 0 -76496.959 0 -76496.959 -0.0060678317 152160.51 17500 0 -76496.959 0 -76496.959 -0.0017504923 152160.51 17600 0 -76496.959 0 -76496.959 -0.0027554589 152160.51 17700 0 -76496.959 0 -76496.959 0.033001122 152160.51 17800 0 -76496.959 0 -76496.959 -0.034521425 152160.51 17900 0 -76496.959 0 -76496.959 0.0096735844 152160.51 18000 0 -76496.959 0 -76496.959 -0.0010674472 152160.51 18100 0 -76496.959 0 -76496.959 -0.18627058 152160.52 18200 0 -76496.959 0 -76496.959 -0.0058062609 152160.51 18300 0 -76496.959 0 -76496.959 0.0068496359 152160.51 18400 0 -76496.959 0 -76496.959 -0.0082275333 152160.51 18500 0 -76496.959 0 -76496.959 0.087767329 152160.51 18600 0 -76496.959 0 -76496.959 0.14635753 152160.5 18700 0 -76496.959 0 -76496.959 0.093605183 152160.51 18800 0 -76496.959 0 -76496.959 -0.012344233 152160.51 18900 0 -76496.959 0 -76496.959 0.020437356 152160.51 19000 0 -76496.959 0 -76496.959 -0.0016930532 152160.51 19100 0 -76496.959 0 -76496.959 -0.027005806 152160.51 19200 0 -76496.959 0 -76496.959 0.11365893 152160.51 19300 0 -76496.959 0 -76496.959 -0.062856352 152160.52 19400 0 -76496.959 0 -76496.959 -0.04634307 152160.51 19500 0 -76496.959 0 -76496.959 -0.0090884656 152160.51 19600 0 -76496.959 0 -76496.959 0.23365916 152160.5 19700 0 -76496.959 0 -76496.959 -0.0057786911 152160.51 19800 0 -76496.959 0 -76496.959 0.050076886 152160.51 19900 0 -76496.959 0 -76496.959 0.022787593 152160.51 20000 0 -76496.959 0 -76496.959 0.0052077029 152160.51 20100 0 -76496.959 0 -76496.959 0.016649423 152160.51 20200 0 -76496.959 0 -76496.959 0.00069610785 152160.51 20300 0 -76496.959 0 -76496.959 -0.023257809 152160.51 20400 0 -76496.959 0 -76496.959 -0.058844153 152160.52 20500 0 -76496.959 0 -76496.959 -0.00063050404 152160.51 20600 0 -76496.959 0 -76496.959 0.016468055 152160.51 20700 0 -76496.959 0 -76496.959 0.0031070166 152160.51 20800 0 -76496.959 0 -76496.959 -0.32951575 152160.53 20900 0 -76496.959 0 -76496.959 -0.022692239 152160.51 21000 0 -76496.959 0 -76496.959 0.029537081 152160.51 21100 0 -76496.959 0 -76496.959 -0.20530877 152160.52 21200 0 -76496.959 0 -76496.959 0.035562432 152160.51 21300 0 -76496.959 0 -76496.959 -0.0043390799 152160.51 21400 0 -76496.959 0 -76496.959 -0.034226867 152160.51 21500 0 -76496.959 0 -76496.959 -0.1509813 152160.52 21600 0 -76496.959 0 -76496.959 -0.03359544 152160.51 21700 0 -76496.959 0 -76496.959 0.003630569 152160.51 21800 0 -76496.959 0 -76496.959 -0.057357294 152160.52 21900 0 -76496.959 0 -76496.959 -0.016767445 152160.51 22000 0 -76496.959 0 -76496.959 0.0015153375 152160.51 22100 0 -76496.959 0 -76496.959 -0.0037644502 152160.51 22200 0 -76496.959 0 -76496.959 -0.00070778876 152160.51 22300 0 -76496.959 0 -76496.959 0.1199195 152160.51 22400 0 -76496.959 0 -76496.959 0.025675341 152160.51 22500 0 -76496.959 0 -76496.959 -0.070089008 152160.52 22600 0 -76496.959 0 -76496.959 -0.0083895337 152160.51 22700 0 -76496.959 0 -76496.959 0.099738122 152160.51 22800 0 -76496.959 0 -76496.959 0.0027265862 152160.51 22900 0 -76496.959 0 -76496.959 0.0099843936 152160.51 23000 0 -76496.959 0 -76496.959 -0.030736571 152160.51 23100 0 -76496.959 0 -76496.959 -0.020088351 152160.51 23200 0 -76496.959 0 -76496.959 0.0074089042 152160.51 23300 0 -76496.959 0 -76496.959 -0.16643106 152160.52 23400 0 -76496.959 0 -76496.959 -0.023414729 152160.51 23500 0 -76496.959 0 -76496.959 0.10946251 152160.51 23600 0 -76496.959 0 -76496.959 -0.19234722 152160.52 23700 0 -76496.959 0 -76496.959 -0.0077003132 152160.51 23800 0 -76496.959 0 -76496.959 -0.0094576183 152160.51 23900 0 -76496.959 0 -76496.959 -0.0087970628 152160.51 24000 0 -76496.959 0 -76496.959 -0.028214651 152160.51 24100 0 -76496.959 0 -76496.959 -0.10886342 152160.52 24200 0 -76496.959 0 -76496.959 -0.051340328 152160.51 24300 0 -76496.959 0 -76496.959 -0.026450504 152160.51 24310 0 -76496.959 0 -76496.959 -0.12068691 152160.52 Loop time of 195.93 on 32 procs for 15408 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.9587893 -76496.9587943 -76496.9587943 Force two-norm initial, final = 0.0123641 0.0258253 Force max component initial, final = 0.010826 0.0203345 Final line search alpha, max atom move = 2.949e-05 5.99664e-07 Iterations, force evaluations = 15408 40480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.39 | 145.02 | 158.18 | 129.6 | 74.02 Neigh | 6.7119 | 14.436 | 16.982 | 94.5 | 7.37 Comm | 12.01 | 26.252 | 62.523 | 338.2 | 13.40 Output | 0.015214 | 0.015451 | 0.016521 | 0.2 | 0.01 Modify | 0.066812 | 0.085281 | 0.12627 | 4.7 | 0.04 Other | | 10.12 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39773 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 7936 Dangerous builds = 5214 print "GAMMA: $a $b ${ener}" GAMMA: 1 1 -76496.9587942741 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 2*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-2y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.78 0 -76376.78 -339.99441 100 0 -76437.643 0 -76437.643 -386.1644 200 0 -76461.427 0 -76461.427 -2326.1162 300 0 -76476.31 0 -76476.31 -2172.2123 400 0 -76489.767 0 -76489.767 -4029.3647 500 0 -76494.413 0 -76494.413 -3151.1991 600 0 -76496.62 0 -76496.62 -704.04417 700 0 -76496.729 0 -76496.729 -38.19711 800 0 -76496.733 0 -76496.733 -11.551187 900 0 -76496.744 0 -76496.744 163.82355 1000 0 -76496.747 0 -76496.747 325.25084 1100 0 -76496.754 0 -76496.754 387.32695 1200 0 -76496.755 0 -76496.755 442.58968 1300 0 -76496.756 0 -76496.756 493.35534 1400 0 -76496.757 0 -76496.757 528.45923 1500 0 -76496.757 0 -76496.757 578.40769 1600 0 -76496.758 0 -76496.758 593.80748 1700 0 -76496.758 0 -76496.758 617.24788 1800 0 -76496.758 0 -76496.758 698.7456 1900 0 -76496.758 0 -76496.758 702.43784 2000 0 -76496.758 0 -76496.758 704.44483 2100 0 -76496.758 0 -76496.758 707.27386 2200 0 -76496.758 0 -76496.758 709.08725 2300 0 -76496.758 0 -76496.758 719.05539 2400 0 -76496.758 0 -76496.758 718.98974 2500 0 -76496.758 0 -76496.758 718.63544 2600 0 -76496.758 0 -76496.758 718.69086 2700 0 -76496.758 0 -76496.758 718.69823 2800 0 -76496.758 0 -76496.758 718.71726 2856 0 -76496.758 0 -76496.758 718.7188 Loop time of 42.8742 on 32 procs for 2856 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.7803021 -76496.7583338 -76496.7583338 Force two-norm initial, final = 30.334 9.72042e-05 Force max component initial, final = 3.71591 1.61334e-05 Final line search alpha, max atom move = 1 1.61334e-05 Iterations, force evaluations = 2856 9856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25 | 35.108 | 39.269 | 81.3 | 81.89 Neigh | 0.0050876 | 0.011068 | 0.013293 | 2.6 | 0.03 Comm | 2.5282 | 6.2783 | 14.977 | 165.1 | 14.64 Output | 0.0029929 | 0.0044126 | 0.0049109 | 0.4 | 0.01 Modify | 0.013628 | 0.024182 | 0.036489 | 4.2 | 0.06 Other | | 1.448 | | | 3.38 Nlocal: 270 ave 302 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2616.62 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.9 ave 39701 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090237 Ave neighs/atom = 126.185 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2856 0 -76496.758 0 -76496.758 718.7188 2858 0 -76496.758 0 -76496.758 718.71839 Loop time of 0.0342009 on 32 procs for 2 steps with 8640 atoms 59.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7583338 -76496.7583338 -76496.7583338 Force two-norm initial, final = 9.72042e-05 8.13667e-05 Force max component initial, final = 1.61334e-05 1.83592e-05 Final line search alpha, max atom move = 1 1.83592e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012991 | 0.018345 | 0.020593 | 1.9 | 53.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013087 | 0.0033637 | 0.0080523 | 3.9 | 9.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 1.2122e-05 | 2.0742e-05 | 0.1 | 0.04 Other | | 0.01248 | | | 36.49 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39753 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2858 0 -76496.758 0 -76496.758 718.71839 152119.73 2900 0 -76496.943 0 -76496.943 3.0450788 152160.14 3000 0 -76496.943 0 -76496.943 -0.67077195 152160.22 3100 0 -76496.943 0 -76496.943 1.0826595 152159.99 3200 0 -76496.943 0 -76496.943 -2.2687887 152160.28 3300 0 -76496.943 0 -76496.943 -0.16857388 152160.19 3400 0 -76496.944 0 -76496.944 -0.058182173 152160.35 3500 0 -76496.944 0 -76496.944 -0.84787458 152160.33 3600 0 -76496.944 0 -76496.944 1.5200656 152160.26 3700 0 -76496.944 0 -76496.944 1.1955817 152160.22 3800 0 -76496.944 0 -76496.944 -0.012188163 152160.28 3900 0 -76496.944 0 -76496.944 4.8130421 152160.06 4000 0 -76496.944 0 -76496.944 6.9424504 152160.02 4100 0 -76496.944 0 -76496.944 0.075349572 152160.33 4200 0 -76496.944 0 -76496.944 -0.86265075 152160.4 4300 0 -76496.944 0 -76496.944 -0.07169522 152160.39 4400 0 -76496.944 0 -76496.944 0.025657916 152160.43 4500 0 -76496.944 0 -76496.944 -0.051051207 152160.44 4600 0 -76496.944 0 -76496.944 0.70738622 152160.43 4700 0 -76496.944 0 -76496.944 0.71602793 152160.44 4800 0 -76496.944 0 -76496.944 0.7678269 152160.48 4900 0 -76496.944 0 -76496.944 -0.011337812 152160.52 5000 0 -76496.944 0 -76496.944 8.9426014 152160.08 5100 0 -76496.944 0 -76496.944 -0.70668062 152160.59 5200 0 -76496.944 0 -76496.944 0.79436778 152160.51 5300 0 -76496.944 0 -76496.944 0.19757236 152160.54 5400 0 -76496.944 0 -76496.944 0.59150287 152160.59 5500 0 -76496.944 0 -76496.944 -0.033970118 152160.64 5600 0 -76496.944 0 -76496.944 -0.040522016 152160.64 5700 0 -76496.944 0 -76496.944 0.23242493 152160.63 5800 0 -76496.944 0 -76496.944 0.39652073 152160.62 5900 0 -76496.944 0 -76496.944 -0.26622226 152160.84 6000 0 -76496.944 0 -76496.944 0.076041544 152160.81 6100 0 -76496.944 0 -76496.944 -0.84646291 152160.84 6200 0 -76496.944 0 -76496.944 -0.023031736 152160.79 6300 0 -76496.944 0 -76496.944 0.042668643 152160.79 6400 0 -76496.944 0 -76496.944 0.24813501 152160.77 6500 0 -76496.944 0 -76496.944 -0.0003607617 152160.78 6600 0 -76496.944 0 -76496.944 0.078294054 152160.78 6700 0 -76496.944 0 -76496.944 0.010499752 152160.78 6800 0 -76496.944 0 -76496.944 -0.18450117 152160.79 6900 0 -76496.944 0 -76496.944 -0.20648764 152160.79 7000 0 -76496.944 0 -76496.944 0.017282675 152160.77 7100 0 -76496.944 0 -76496.944 0.003371962 152160.77 7200 0 -76496.944 0 -76496.944 -0.21692821 152160.78 7300 0 -76496.944 0 -76496.944 0.54842909 152160.74 7400 0 -76496.944 0 -76496.944 0.024880369 152160.76 7500 0 -76496.944 0 -76496.944 0.014056373 152160.76 7600 0 -76496.944 0 -76496.944 -0.013760332 152160.76 7700 0 -76496.944 0 -76496.944 0.017183166 152160.76 7800 0 -76496.944 0 -76496.944 0.073929937 152160.76 7900 0 -76496.944 0 -76496.944 -0.0031459619 152160.76 8000 0 -76496.944 0 -76496.944 0.54122229 152160.73 8100 0 -76496.944 0 -76496.944 0.021906929 152160.76 8200 0 -76496.944 0 -76496.944 -0.22238342 152160.75 8300 0 -76496.944 0 -76496.944 0.078996095 152160.74 8400 0 -76496.944 0 -76496.944 -0.0052718704 152160.74 8500 0 -76496.944 0 -76496.944 0.028919452 152160.74 8600 0 -76496.944 0 -76496.944 0.0038217895 152160.74 8700 0 -76496.944 0 -76496.944 -0.5692662 152160.77 8800 0 -76496.944 0 -76496.944 -0.0020302794 152160.74 8900 0 -76496.944 0 -76496.944 0.28327239 152160.72 9000 0 -76496.944 0 -76496.944 0.19760482 152160.73 9100 0 -76496.944 0 -76496.944 0.015750961 152160.74 9200 0 -76496.944 0 -76496.944 0.036958806 152160.74 9300 0 -76496.944 0 -76496.944 -0.048538279 152160.74 9400 0 -76496.944 0 -76496.944 1.3105619 152160.67 9500 0 -76496.944 0 -76496.944 -0.0038177592 152160.75 9600 0 -76496.944 0 -76496.944 -0.020060054 152160.75 9700 0 -76496.944 0 -76496.944 0.049507423 152160.74 9800 0 -76496.944 0 -76496.944 -0.002043848 152160.75 9900 0 -76496.944 0 -76496.944 -0.023790468 152160.75 10000 0 -76496.944 0 -76496.944 -0.002093101 152160.75 10100 0 -76496.944 0 -76496.944 -0.015631147 152160.75 10200 0 -76496.944 0 -76496.944 0.00026579478 152160.75 10300 0 -76496.944 0 -76496.944 -0.28869009 152160.76 10400 0 -76496.944 0 -76496.944 0.072703847 152160.74 10500 0 -76496.944 0 -76496.944 0.055931767 152160.74 10600 0 -76496.944 0 -76496.944 -0.0026350001 152160.75 10700 0 -76496.944 0 -76496.944 0.011204283 152160.75 10800 0 -76496.944 0 -76496.944 -0.020834727 152160.75 10900 0 -76496.944 0 -76496.944 -0.0048011132 152160.75 11000 0 -76496.944 0 -76496.944 -0.16328887 152160.76 11100 0 -76496.944 0 -76496.944 -0.013026339 152160.75 11200 0 -76496.944 0 -76496.944 -0.017212043 152160.75 11300 0 -76496.944 0 -76496.944 -0.0033645405 152160.75 11400 0 -76496.944 0 -76496.944 0.018116794 152160.75 11500 0 -76496.944 0 -76496.944 -0.0014719175 152160.75 11600 0 -76496.944 0 -76496.944 -0.016082278 152160.75 11700 0 -76496.944 0 -76496.944 -0.0030522993 152160.75 11800 0 -76496.944 0 -76496.944 0.049935744 152160.74 11900 0 -76496.944 0 -76496.944 0.20106047 152160.74 12000 0 -76496.944 0 -76496.944 -0.00095668968 152160.75 12100 0 -76496.944 0 -76496.944 0.20534646 152160.74 12200 0 -76496.944 0 -76496.944 -0.03126126 152160.75 12300 0 -76496.944 0 -76496.944 0.026107232 152160.75 12400 0 -76496.944 0 -76496.944 0.060755212 152160.74 12500 0 -76496.944 0 -76496.944 -0.032666946 152160.75 12600 0 -76496.944 0 -76496.944 -0.031817904 152160.75 12700 0 -76496.944 0 -76496.944 -0.0050226 152160.75 12800 0 -76496.944 0 -76496.944 -0.008959467 152160.75 12900 0 -76496.944 0 -76496.944 -0.00051985077 152160.75 13000 0 -76496.944 0 -76496.944 0.0011742813 152160.75 13100 0 -76496.944 0 -76496.944 -0.13572692 152160.76 13200 0 -76496.944 0 -76496.944 -0.014810361 152160.75 13300 0 -76496.944 0 -76496.944 7.1279707e-05 152160.75 13400 0 -76496.944 0 -76496.944 0.038053229 152160.75 13500 0 -76496.944 0 -76496.944 -0.085409994 152160.75 13600 0 -76496.944 0 -76496.944 -0.0012318235 152160.75 13700 0 -76496.944 0 -76496.944 -0.0045811068 152160.75 13800 0 -76496.944 0 -76496.944 -0.017281815 152160.75 13900 0 -76496.944 0 -76496.944 0.067586653 152160.74 14000 0 -76496.944 0 -76496.944 -0.1194793 152160.75 14100 0 -76496.944 0 -76496.944 0.021664657 152160.75 14200 0 -76496.944 0 -76496.944 0.0089568388 152160.75 14300 0 -76496.944 0 -76496.944 -0.019760899 152160.75 14400 0 -76496.944 0 -76496.944 -0.0030233686 152160.75 14500 0 -76496.944 0 -76496.944 -0.053192837 152160.75 14600 0 -76496.944 0 -76496.944 -0.0083530525 152160.75 14700 0 -76496.944 0 -76496.944 0.0041001524 152160.75 14800 0 -76496.944 0 -76496.944 -1.0389086e-05 152160.75 14900 0 -76496.944 0 -76496.944 -0.00060587051 152160.75 15000 0 -76496.944 0 -76496.944 0.066386794 152160.74 15100 0 -76496.944 0 -76496.944 -0.031125915 152160.75 15200 0 -76496.944 0 -76496.944 0.12316706 152160.74 15300 0 -76496.944 0 -76496.944 0.067252019 152160.74 15400 0 -76496.944 0 -76496.944 0.0058438906 152160.75 15500 0 -76496.944 0 -76496.944 -0.0087476756 152160.75 15600 0 -76496.944 0 -76496.944 -0.086804642 152160.75 15700 0 -76496.944 0 -76496.944 0.00070590033 152160.75 15800 0 -76496.944 0 -76496.944 0.0027092781 152160.75 15900 0 -76496.944 0 -76496.944 3.8066021e-05 152160.75 16000 0 -76496.944 0 -76496.944 0.022841255 152160.75 16100 0 -76496.944 0 -76496.944 0.22117849 152160.74 16200 0 -76496.944 0 -76496.944 0.024639321 152160.75 16300 0 -76496.944 0 -76496.944 -0.0048364482 152160.75 16400 0 -76496.944 0 -76496.944 0.0026575622 152160.75 16500 0 -76496.944 0 -76496.944 0.0085028948 152160.75 16600 0 -76496.944 0 -76496.944 -0.014995663 152160.75 16700 0 -76496.944 0 -76496.944 0.045600678 152160.75 16800 0 -76496.944 0 -76496.944 0.039332269 152160.75 16900 0 -76496.944 0 -76496.944 -0.036430921 152160.75 17000 0 -76496.944 0 -76496.944 0.0044410266 152160.75 17100 0 -76496.944 0 -76496.944 -0.016505848 152160.75 17200 0 -76496.944 0 -76496.944 0.15202655 152160.74 17300 0 -76496.944 0 -76496.944 -0.064659366 152160.75 17400 0 -76496.944 0 -76496.944 -0.00036590598 152160.75 17500 0 -76496.944 0 -76496.944 -0.010522197 152160.75 17600 0 -76496.944 0 -76496.944 -0.025236646 152160.75 17700 0 -76496.944 0 -76496.944 -3.9465197e-05 152160.75 17800 0 -76496.944 0 -76496.944 0.01709639 152160.75 17900 0 -76496.944 0 -76496.944 -0.0082482938 152160.75 18000 0 -76496.944 0 -76496.944 0.13389652 152160.74 18100 0 -76496.944 0 -76496.944 -0.00041243329 152160.75 18200 0 -76496.944 0 -76496.944 -0.024262757 152160.75 18300 0 -76496.944 0 -76496.944 0.17992096 152160.74 18400 0 -76496.944 0 -76496.944 -0.0022095646 152160.75 18500 0 -76496.944 0 -76496.944 0.039225 152160.75 18600 0 -76496.944 0 -76496.944 0.0057954798 152160.75 18700 0 -76496.944 0 -76496.944 0.0041753666 152160.75 18800 0 -76496.944 0 -76496.944 0.0014280727 152160.75 18900 0 -76496.944 0 -76496.944 0.00052234804 152160.75 19000 0 -76496.944 0 -76496.944 -0.017264884 152160.75 19100 0 -76496.944 0 -76496.944 0.017871925 152160.75 19200 0 -76496.944 0 -76496.944 0.015676158 152160.75 19300 0 -76496.944 0 -76496.944 -0.00096100427 152160.75 19400 0 -76496.944 0 -76496.944 0.0027673815 152160.75 19500 0 -76496.944 0 -76496.944 -0.029237957 152160.75 19600 0 -76496.944 0 -76496.944 -0.0027938034 152160.75 19700 0 -76496.944 0 -76496.944 -0.26829327 152160.76 19800 0 -76496.944 0 -76496.944 -0.0016080259 152160.75 19900 0 -76496.944 0 -76496.944 -0.00093586559 152160.75 20000 0 -76496.944 0 -76496.944 -0.31130262 152160.76 20100 0 -76496.944 0 -76496.944 -0.00016383386 152160.75 20121 0 -76496.944 0 -76496.944 -1.9180476e-05 152160.75 Loop time of 235.229 on 32 procs for 17263 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7583338 -76496.944043 -76496.944043 Force two-norm initial, final = 330.822 9.85472e-05 Force max component initial, final = 312.702 1.46179e-05 Final line search alpha, max atom move = 1 1.46179e-05 Iterations, force evaluations = 17263 48111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.79 | 173.17 | 188.69 | 140.0 | 73.62 Neigh | 8.7235 | 18.84 | 21.986 | 108.2 | 8.01 Comm | 14.29 | 31.315 | 75.193 | 377.0 | 13.31 Output | 0.016975 | 0.017214 | 0.018446 | 0.2 | 0.01 Modify | 0.070159 | 0.097033 | 0.13867 | 5.4 | 0.04 Other | | 11.79 | | | 5.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 10314 Dangerous builds = 7224 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20121 0 -76496.944 0 -76496.944 -1.9180476e-05 152160.75 20200 0 -76496.944 0 -76496.944 -0.0089038205 152160.75 20300 0 -76496.944 0 -76496.944 0.004787072 152160.75 20400 0 -76496.944 0 -76496.944 0.058120564 152160.74 20499 0 -76496.944 0 -76496.944 2.0526818e-05 152160.75 Loop time of 4.55427 on 32 procs for 378 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.944043 -76496.944043 -76496.944043 Force two-norm initial, final = 9.85493e-05 9.93797e-05 Force max component initial, final = 1.46324e-05 1.97275e-05 Final line search alpha, max atom move = 1 1.97275e-05 Iterations, force evaluations = 378 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 3.3833 | 3.7046 | 20.7 | 74.29 Neigh | 0.13359 | 0.28878 | 0.33715 | 13.4 | 6.34 Comm | 0.26479 | 0.60468 | 1.4596 | 52.9 | 13.28 Output | 0.00029588 | 0.00031176 | 0.00034499 | 0.1 | 0.01 Modify | 0.001425 | 0.0019222 | 0.0028496 | 0.8 | 0.04 Other | | 0.2753 | | | 6.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 158 Dangerous builds = 98 print "GAMMA: $a $b ${ener}" GAMMA: 1 2 -76496.9440430398 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 3*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-3y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.663 0 -76376.663 -411.0975 100 0 -76437.549 0 -76437.549 -319.7227 200 0 -76460.044 0 -76460.044 -2163.4883 300 0 -76476.512 0 -76476.512 -2274.5271 400 0 -76489.552 0 -76489.552 -3834.5105 500 0 -76493.523 0 -76493.523 -3451.1574 600 0 -76496.568 0 -76496.568 -620.0685 700 0 -76496.685 0 -76496.685 136.79987 800 0 -76496.698 0 -76496.698 405.05151 900 0 -76496.7 0 -76496.7 418.20497 1000 0 -76496.703 0 -76496.703 589.91506 1100 0 -76496.704 0 -76496.704 643.02157 1200 0 -76496.704 0 -76496.704 658.37526 1300 0 -76496.704 0 -76496.704 668.47606 1400 0 -76496.704 0 -76496.704 673.71438 1500 0 -76496.704 0 -76496.704 698.08979 1600 0 -76496.704 0 -76496.704 707.78504 1700 0 -76496.704 0 -76496.704 710.68678 1800 0 -76496.704 0 -76496.704 719.73668 1900 0 -76496.704 0 -76496.704 720.33353 2000 0 -76496.704 0 -76496.704 721.72373 2100 0 -76496.704 0 -76496.704 721.80936 2200 0 -76496.704 0 -76496.704 721.89773 2300 0 -76496.704 0 -76496.704 722.16677 2400 0 -76496.704 0 -76496.704 722.17794 2500 0 -76496.704 0 -76496.704 722.22463 2600 0 -76496.704 0 -76496.704 722.19561 2700 0 -76496.704 0 -76496.704 722.19588 2800 0 -76496.704 0 -76496.704 722.19907 2900 0 -76496.704 0 -76496.704 722.19831 2916 0 -76496.704 0 -76496.704 722.20592 Loop time of 40.4416 on 32 procs for 2916 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.6626851 -76496.7039162 -76496.7039162 Force two-norm initial, final = 31.2304 8.87055e-05 Force max component initial, final = 3.71591 2.85096e-05 Final line search alpha, max atom move = 1 2.85096e-05 Iterations, force evaluations = 2916 9322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.598 | 33.182 | 36.865 | 79.2 | 82.05 Neigh | 0.004241 | 0.0092207 | 0.011097 | 2.4 | 0.02 Comm | 2.4663 | 5.8638 | 14.308 | 165.5 | 14.50 Output | 0.0027344 | 0.002851 | 0.0031309 | 0.1 | 0.01 Modify | 0.012596 | 0.019081 | 0.030767 | 3.3 | 0.05 Other | | 1.364 | | | 3.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2627.75 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.5 ave 39703 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090031 Ave neighs/atom = 126.161 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2916 0 -76496.704 0 -76496.704 722.20592 2991 0 -76496.704 0 -76496.704 722.20709 Loop time of 0.696093 on 32 procs for 75 steps with 8640 atoms 74.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7039162 -76496.7039162 -76496.7039162 Force two-norm initial, final = 8.87055e-05 9.76048e-05 Force max component initial, final = 2.85096e-05 2.6928e-05 Final line search alpha, max atom move = 1 2.6928e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38022 | 0.53234 | 0.58875 | 9.9 | 76.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037148 | 0.091236 | 0.22919 | 21.9 | 13.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021625 | 0.00029443 | 0.00042677 | 0.3 | 0.04 Other | | 0.07222 | | | 10.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2991 0 -76496.704 0 -76496.704 722.20709 152119.73 3000 0 -76496.889 0 -76496.889 69.759371 152157.36 3100 0 -76496.891 0 -76496.891 0.81688825 152160.33 3200 0 -76496.891 0 -76496.891 0.1328852 152160.35 3300 0 -76496.891 0 -76496.891 0.13667881 152160.37 3400 0 -76496.891 0 -76496.891 0.092086565 152160.38 3500 0 -76496.892 0 -76496.892 -4.6872097 152160.67 3600 0 -76496.892 0 -76496.892 -2.9335791 152160.58 3700 0 -76496.892 0 -76496.892 -0.28719603 152160.44 3800 0 -76496.892 0 -76496.892 -0.18156268 152160.45 3900 0 -76496.892 0 -76496.892 0.070837656 152160.45 4000 0 -76496.892 0 -76496.892 0.29256679 152160.45 4100 0 -76496.892 0 -76496.892 0.52915096 152160.44 4200 0 -76496.892 0 -76496.892 0.90764465 152160.43 4300 0 -76496.892 0 -76496.892 -1.0421426 152160.69 4400 0 -76496.892 0 -76496.892 0.067530837 152160.69 4500 0 -76496.892 0 -76496.892 0.19526001 152160.65 4600 0 -76496.892 0 -76496.892 0.025395971 152160.74 4700 0 -76496.892 0 -76496.892 0.76706119 152160.69 4800 0 -76496.892 0 -76496.892 0.013498695 152160.73 4900 0 -76496.892 0 -76496.892 5.0533683 152160.61 5000 0 -76496.892 0 -76496.892 -0.68310144 152160.9 5100 0 -76496.892 0 -76496.892 -0.023898153 152160.87 5200 0 -76496.892 0 -76496.892 0.10718254 152160.87 5300 0 -76496.892 0 -76496.892 0.088112759 152160.87 5400 0 -76496.892 0 -76496.892 0.41912925 152160.9 5500 0 -76496.892 0 -76496.892 0.10121983 152160.92 5600 0 -76496.892 0 -76496.892 0.29023428 152160.91 5700 0 -76496.892 0 -76496.892 -0.44372654 152160.95 5800 0 -76496.892 0 -76496.892 0.052472718 152160.92 5900 0 -76496.892 0 -76496.892 -0.0078158593 152160.93 6000 0 -76496.892 0 -76496.892 -0.011300231 152160.93 6100 0 -76496.892 0 -76496.892 -0.13310992 152160.94 6200 0 -76496.892 0 -76496.892 -0.040833276 152160.93 6300 0 -76496.892 0 -76496.892 0.059990504 152160.94 6400 0 -76496.892 0 -76496.892 -0.026125675 152160.95 6500 0 -76496.892 0 -76496.892 0.63503958 152160.94 6600 0 -76496.892 0 -76496.892 -0.010646176 152160.95 6700 0 -76496.892 0 -76496.892 0.0093631473 152160.95 6800 0 -76496.892 0 -76496.892 0.060301368 152160.95 6900 0 -76496.892 0 -76496.892 -0.13565695 152160.96 7000 0 -76496.892 0 -76496.892 -0.16838832 152160.96 7100 0 -76496.892 0 -76496.892 0.0013773985 152160.95 7200 0 -76496.892 0 -76496.892 0.072986043 152160.95 7300 0 -76496.892 0 -76496.892 0.01154073 152160.95 7400 0 -76496.892 0 -76496.892 -0.097654674 152160.96 7500 0 -76496.892 0 -76496.892 -0.51018389 152160.99 7600 0 -76496.892 0 -76496.892 -0.091166932 152160.96 7700 0 -76496.892 0 -76496.892 0.042528337 152160.96 7800 0 -76496.892 0 -76496.892 0.12205757 152160.95 7900 0 -76496.892 0 -76496.892 -0.18387804 152160.97 8000 0 -76496.892 0 -76496.892 -0.17188549 152160.97 8100 0 -76496.892 0 -76496.892 0.0036165701 152160.96 8200 0 -76496.892 0 -76496.892 0.061436015 152160.96 8300 0 -76496.892 0 -76496.892 -0.069658579 152160.96 8400 0 -76496.892 0 -76496.892 -0.079586527 152160.96 8500 0 -76496.892 0 -76496.892 -0.066518098 152160.96 8600 0 -76496.892 0 -76496.892 -0.055903261 152160.96 8700 0 -76496.892 0 -76496.892 -0.13219586 152160.97 8800 0 -76496.892 0 -76496.892 -1.0049301 152161.04 8900 0 -76496.892 0 -76496.892 0.01838501 152160.99 9000 0 -76496.892 0 -76496.892 0.0039588116 152160.99 9100 0 -76496.892 0 -76496.892 0.26130797 152160.97 9200 0 -76496.892 0 -76496.892 0.0080319561 152160.98 9300 0 -76496.892 0 -76496.892 -0.012392651 152160.98 9400 0 -76496.892 0 -76496.892 -0.0015799496 152160.98 9500 0 -76496.892 0 -76496.892 -0.17250705 152160.99 9600 0 -76496.892 0 -76496.892 -0.020936292 152160.99 9700 0 -76496.892 0 -76496.892 0.0039511363 152160.98 9800 0 -76496.892 0 -76496.892 -0.17881185 152160.99 9900 0 -76496.892 0 -76496.892 -0.00079402933 152160.98 10000 0 -76496.892 0 -76496.892 -0.10856873 152160.99 10100 0 -76496.892 0 -76496.892 0.0013698538 152160.98 10200 0 -76496.892 0 -76496.892 0.048784541 152160.98 10300 0 -76496.892 0 -76496.892 0.08399695 152160.98 10400 0 -76496.892 0 -76496.892 0.076898865 152160.98 10500 0 -76496.892 0 -76496.892 0.086627187 152160.98 10600 0 -76496.892 0 -76496.892 0.013588123 152160.98 10700 0 -76496.892 0 -76496.892 -0.0029554692 152160.98 10800 0 -76496.892 0 -76496.892 -0.057074196 152160.99 10900 0 -76496.892 0 -76496.892 -0.023665063 152160.98 11000 0 -76496.892 0 -76496.892 -0.0024312674 152160.98 11100 0 -76496.892 0 -76496.892 0.012732447 152160.98 11200 0 -76496.892 0 -76496.892 0.046373747 152160.98 11300 0 -76496.892 0 -76496.892 -0.19620968 152160.99 11400 0 -76496.892 0 -76496.892 -0.14681956 152160.99 11500 0 -76496.892 0 -76496.892 -0.1669434 152160.99 11600 0 -76496.892 0 -76496.892 0.00040113396 152160.98 11700 0 -76496.892 0 -76496.892 0.24000384 152160.97 11800 0 -76496.892 0 -76496.892 -0.00035296989 152160.98 11900 0 -76496.892 0 -76496.892 0.0025552693 152160.98 12000 0 -76496.892 0 -76496.892 -0.036061028 152160.98 12100 0 -76496.892 0 -76496.892 0.013309962 152160.98 12200 0 -76496.892 0 -76496.892 -0.015887483 152160.98 12300 0 -76496.892 0 -76496.892 -0.0029725354 152160.98 12400 0 -76496.892 0 -76496.892 0.022068153 152160.98 12500 0 -76496.892 0 -76496.892 -0.0032882628 152160.98 12600 0 -76496.892 0 -76496.892 -0.069574747 152160.99 12700 0 -76496.892 0 -76496.892 -0.072890952 152160.99 12800 0 -76496.892 0 -76496.892 -0.05095048 152160.98 12900 0 -76496.892 0 -76496.892 -0.017137079 152160.98 13000 0 -76496.892 0 -76496.892 -0.070217221 152160.99 13100 0 -76496.892 0 -76496.892 -0.020531171 152160.98 13200 0 -76496.892 0 -76496.892 0.027717493 152160.98 13300 0 -76496.892 0 -76496.892 -0.10080346 152160.99 13400 0 -76496.892 0 -76496.892 -0.00093040868 152160.98 13500 0 -76496.892 0 -76496.892 0.0033390801 152160.98 13600 0 -76496.892 0 -76496.892 -0.051286017 152160.98 13680 0 -76496.892 0 -76496.892 -0.04019378 152160.98 Loop time of 156.893 on 32 procs for 10689 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7039162 -76496.8920215 -76496.8920215 Force two-norm initial, final = 332.826 0.011178 Force max component initial, final = 314.533 0.0110835 Final line search alpha, max atom move = 0.00013807 1.5303e-06 Iterations, force evaluations = 10689 31570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.654 | 114.26 | 124.38 | 110.0 | 72.83 Neigh | 6.482 | 14 | 16.331 | 93.3 | 8.92 Comm | 9.5587 | 20.822 | 49.982 | 305.1 | 13.27 Output | 0.010195 | 0.01055 | 0.011428 | 0.2 | 0.01 Modify | 0.046943 | 0.064105 | 0.09295 | 4.4 | 0.04 Other | | 7.734 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 7666 Dangerous builds = 5568 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13680 0 -76496.892 0 -76496.892 -0.04019378 152160.98 13700 0 -76496.892 0 -76496.892 -0.0033862335 152160.98 13800 0 -76496.892 0 -76496.892 -0.0082384863 152160.98 13900 0 -76496.892 0 -76496.892 0.23775861 152160.97 14000 0 -76496.892 0 -76496.892 0.13343969 152160.97 14100 0 -76496.892 0 -76496.892 -5.1405584e-05 152160.98 14200 0 -76496.892 0 -76496.892 -0.047570311 152160.98 14300 0 -76496.892 0 -76496.892 0.040418002 152160.98 14400 0 -76496.892 0 -76496.892 -0.0024755484 152160.98 14500 0 -76496.892 0 -76496.892 -0.11986421 152160.99 14600 0 -76496.892 0 -76496.892 -0.0013554398 152160.98 14700 0 -76496.892 0 -76496.892 0.066828822 152160.98 14800 0 -76496.892 0 -76496.892 0.0020004142 152160.98 14900 0 -76496.892 0 -76496.892 -0.00087840695 152160.98 15000 0 -76496.892 0 -76496.892 0.066958338 152160.98 15100 0 -76496.892 0 -76496.892 -0.02116417 152160.98 15200 0 -76496.892 0 -76496.892 0.0089719745 152160.98 15300 0 -76496.892 0 -76496.892 -0.0022148272 152160.98 15400 0 -76496.892 0 -76496.892 0.030194369 152160.98 15500 0 -76496.892 0 -76496.892 0.0097977755 152160.98 15600 0 -76496.892 0 -76496.892 0.0068071698 152160.98 15700 0 -76496.892 0 -76496.892 0.020884457 152160.98 15800 0 -76496.892 0 -76496.892 0.0031409069 152160.98 15900 0 -76496.892 0 -76496.892 -0.060929485 152160.98 16000 0 -76496.892 0 -76496.892 0.011013377 152160.98 16100 0 -76496.892 0 -76496.892 -0.0091558621 152160.98 16200 0 -76496.892 0 -76496.892 0.030372686 152160.98 16300 0 -76496.892 0 -76496.892 0.11889911 152160.97 16400 0 -76496.892 0 -76496.892 -0.0081433607 152160.98 16500 0 -76496.892 0 -76496.892 0.07584479 152160.98 16600 0 -76496.892 0 -76496.892 -0.15263997 152160.99 16700 0 -76496.892 0 -76496.892 0.042243724 152160.98 16800 0 -76496.892 0 -76496.892 0.010828512 152160.98 16900 0 -76496.892 0 -76496.892 0.045302875 152160.98 17000 0 -76496.892 0 -76496.892 -0.2245885 152160.99 17100 0 -76496.892 0 -76496.892 -0.023620145 152160.98 17200 0 -76496.892 0 -76496.892 0.013765307 152160.98 17300 0 -76496.892 0 -76496.892 -0.096563256 152160.98 17400 0 -76496.892 0 -76496.892 0.058437304 152160.98 17500 0 -76496.892 0 -76496.892 -0.3753376 152161 17600 0 -76496.892 0 -76496.892 0.022950687 152160.98 17700 0 -76496.892 0 -76496.892 -0.036494036 152160.98 17800 0 -76496.892 0 -76496.892 0.012136206 152160.98 17900 0 -76496.892 0 -76496.892 0.033310417 152160.98 18000 0 -76496.892 0 -76496.892 -0.16907797 152160.99 18100 0 -76496.892 0 -76496.892 0.0032091226 152160.98 18200 0 -76496.892 0 -76496.892 0.019077264 152160.98 18300 0 -76496.892 0 -76496.892 -0.0013374132 152160.98 18400 0 -76496.892 0 -76496.892 0.0074937708 152160.98 18500 0 -76496.892 0 -76496.892 -0.00026462489 152160.97 18600 0 -76496.892 0 -76496.892 0.012966974 152160.97 18700 0 -76496.892 0 -76496.892 -0.032337856 152160.97 18800 0 -76496.892 0 -76496.892 -0.0004694052 152160.97 18900 0 -76496.892 0 -76496.892 -0.016828867 152160.97 19000 0 -76496.892 0 -76496.892 0.0011137896 152160.97 19100 0 -76496.892 0 -76496.892 -0.13366857 152160.98 19200 0 -76496.892 0 -76496.892 0.25901322 152160.96 19300 0 -76496.892 0 -76496.892 0.0085495666 152160.97 19400 0 -76496.892 0 -76496.892 0.00051183714 152160.97 19500 0 -76496.892 0 -76496.892 -0.0079491082 152160.97 19600 0 -76496.892 0 -76496.892 0.013332187 152160.97 19700 0 -76496.892 0 -76496.892 -0.0090510499 152160.97 19800 0 -76496.892 0 -76496.892 -0.0024096466 152160.97 19900 0 -76496.892 0 -76496.892 0.003159081 152160.97 20000 0 -76496.892 0 -76496.892 0.021925937 152160.97 20100 0 -76496.892 0 -76496.892 -0.026794113 152160.97 20200 0 -76496.892 0 -76496.892 0.016831143 152160.97 20300 0 -76496.892 0 -76496.892 -0.0078927477 152160.97 20400 0 -76496.892 0 -76496.892 -0.027633872 152160.97 20500 0 -76496.892 0 -76496.892 -0.085636685 152160.98 20600 0 -76496.892 0 -76496.892 0.0089186527 152160.97 20700 0 -76496.892 0 -76496.892 -0.0014078157 152160.97 20800 0 -76496.892 0 -76496.892 0.062188917 152160.97 20900 0 -76496.892 0 -76496.892 -0.0322861 152160.97 21000 0 -76496.892 0 -76496.892 0.029489989 152160.97 21100 0 -76496.892 0 -76496.892 0.036306193 152160.97 21125 0 -76496.892 0 -76496.892 5.3955641e-05 152160.97 Loop time of 90.5109 on 32 procs for 7445 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8920215 -76496.8920238 -76496.8920238 Force two-norm initial, final = 0.0111889 7.59608e-05 Force max component initial, final = 0.0110946 1.98647e-05 Final line search alpha, max atom move = 1 1.98647e-05 Iterations, force evaluations = 7445 18623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.866 | 67.176 | 73.4 | 89.9 | 74.22 Neigh | 3.0529 | 6.5952 | 7.6912 | 64.0 | 7.29 Comm | 5.3723 | 12.12 | 29.414 | 238.3 | 13.39 Output | 0.0075073 | 0.0076427 | 0.0081072 | 0.1 | 0.01 Modify | 0.026041 | 0.037907 | 0.058383 | 4.0 | 0.04 Other | | 4.575 | | | 5.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 3610 Dangerous builds = 2355 print "GAMMA: $a $b ${ener}" GAMMA: 1 3 -76496.8920237696 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 4*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-4y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.84 0 -76375.84 -461.97971 100 0 -76438.216 0 -76438.216 -203.93093 200 0 -76460.32 0 -76460.32 -2243.5853 300 0 -76477.461 0 -76477.461 -2438.0601 400 0 -76489.497 0 -76489.497 -3706.3806 500 0 -76492.897 0 -76492.897 -3566.5135 600 0 -76496.001 0 -76496.001 -1384.7924 700 0 -76496.594 0 -76496.594 190.38422 800 0 -76496.611 0 -76496.611 610.85173 900 0 -76496.611 0 -76496.611 645.68731 1000 0 -76496.612 0 -76496.612 672.87225 1100 0 -76496.612 0 -76496.612 671.95772 1200 0 -76496.612 0 -76496.612 677.867 1300 0 -76496.612 0 -76496.612 683.30254 1400 0 -76496.612 0 -76496.612 704.77102 1500 0 -76496.613 0 -76496.613 718.4706 1600 0 -76496.613 0 -76496.613 720.86477 1700 0 -76496.613 0 -76496.613 721.05607 1800 0 -76496.613 0 -76496.613 721.09428 1900 0 -76496.613 0 -76496.613 721.13257 2000 0 -76496.613 0 -76496.613 721.17054 2100 0 -76496.613 0 -76496.613 721.20658 2200 0 -76496.613 0 -76496.613 721.24398 2300 0 -76496.613 0 -76496.613 721.28234 2400 0 -76496.613 0 -76496.613 721.31711 2500 0 -76496.613 0 -76496.613 721.35489 2600 0 -76496.613 0 -76496.613 721.38897 2700 0 -76496.613 0 -76496.613 721.4271 2800 0 -76496.613 0 -76496.613 721.46179 2900 0 -76496.613 0 -76496.613 721.49601 3000 0 -76496.613 0 -76496.613 721.53072 3100 0 -76496.613 0 -76496.613 721.56515 3200 0 -76496.613 0 -76496.613 721.60048 3300 0 -76496.613 0 -76496.613 721.63297 3400 0 -76496.613 0 -76496.613 721.66798 3500 0 -76496.613 0 -76496.613 721.7014 3600 0 -76496.613 0 -76496.613 721.73422 3700 0 -76496.613 0 -76496.613 727.17509 3800 0 -76496.613 0 -76496.613 725.80827 3900 0 -76496.613 0 -76496.613 725.77583 4000 0 -76496.613 0 -76496.613 725.71687 4100 0 -76496.613 0 -76496.613 725.66238 4200 0 -76496.613 0 -76496.613 725.6478 4300 0 -76496.613 0 -76496.613 725.63459 4400 0 -76496.613 0 -76496.613 725.6234 4500 0 -76496.613 0 -76496.613 725.613 4600 0 -76496.613 0 -76496.613 725.6061 4603 0 -76496.613 0 -76496.613 725.60715 Loop time of 81.0318 on 32 procs for 4603 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.8398409 -76496.6125509 -76496.6125509 Force two-norm initial, final = 32.5846 9.68496e-05 Force max component initial, final = 3.71591 2.19761e-05 Final line search alpha, max atom move = 1 2.19761e-05 Iterations, force evaluations = 4603 18716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.685 | 66.732 | 74.117 | 112.1 | 82.35 Neigh | 0.0042334 | 0.0092226 | 0.011094 | 2.4 | 0.01 Comm | 4.8691 | 11.7 | 28.487 | 235.4 | 14.44 Output | 0.004519 | 0.004639 | 0.0049462 | 0.1 | 0.01 Modify | 0.027131 | 0.037315 | 0.05214 | 3.2 | 0.05 Other | | 2.549 | | | 3.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2621.38 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.6 ave 39712 max 17816 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090195 Ave neighs/atom = 126.18 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4603 0 -76496.613 0 -76496.613 725.60715 4674 0 -76496.613 0 -76496.613 725.60371 Loop time of 0.623422 on 32 procs for 71 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6125509 -76496.612551 -76496.612551 Force two-norm initial, final = 9.68496e-05 9.68906e-05 Force max component initial, final = 2.19761e-05 2.77352e-05 Final line search alpha, max atom move = 1 2.77352e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36238 | 0.50481 | 0.5584 | 9.6 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037088 | 0.087156 | 0.21457 | 20.9 | 13.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002203 | 0.00028582 | 0.00037408 | 0.2 | 0.05 Other | | 0.03117 | | | 5.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39751 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4674 0 -76496.613 0 -76496.613 725.60371 152119.73 4700 0 -76496.801 0 -76496.801 63.606262 152157.36 4800 0 -76496.802 0 -76496.802 -0.13675433 152160.49 4900 0 -76496.802 0 -76496.802 -1.747001 152160.62 5000 0 -76496.802 0 -76496.802 -2.0112256 152160.75 5100 0 -76496.802 0 -76496.802 -0.15430411 152160.73 5200 0 -76496.802 0 -76496.802 0.11177527 152160.72 5300 0 -76496.802 0 -76496.802 -0.36860005 152160.75 5400 0 -76496.802 0 -76496.802 0.072489927 152160.73 5500 0 -76496.802 0 -76496.802 0.0065547325 152160.76 5600 0 -76496.803 0 -76496.803 -0.1079435 152160.85 5700 0 -76496.803 0 -76496.803 0.057689129 152160.84 5800 0 -76496.803 0 -76496.803 -0.0092392103 152160.88 5900 0 -76496.803 0 -76496.803 -0.0017420202 152160.9 6000 0 -76496.803 0 -76496.803 -0.073245575 152161.25 6100 0 -76496.803 0 -76496.803 0.81597245 152161.19 6200 0 -76496.803 0 -76496.803 -1.3206573 152161.3 6300 0 -76496.803 0 -76496.803 0.64818563 152161.19 6400 0 -76496.803 0 -76496.803 -0.06868014 152161.23 6500 0 -76496.803 0 -76496.803 0.054418948 152161.22 6600 0 -76496.803 0 -76496.803 0.016065263 152161.22 6700 0 -76496.803 0 -76496.803 0.027381206 152161.22 6800 0 -76496.803 0 -76496.803 -0.043714798 152161.22 6900 0 -76496.803 0 -76496.803 -0.09207981 152161.22 7000 0 -76496.803 0 -76496.803 -0.14163231 152161.22 7100 0 -76496.803 0 -76496.803 0.0073214382 152161.21 7200 0 -76496.803 0 -76496.803 0.011489436 152161.2 7300 0 -76496.803 0 -76496.803 0.091955555 152161.2 7400 0 -76496.803 0 -76496.803 -0.041908642 152161.2 7500 0 -76496.803 0 -76496.803 -0.42917413 152161.22 7600 0 -76496.803 0 -76496.803 0.044470845 152161.19 7700 0 -76496.803 0 -76496.803 -0.020697753 152161.19 7800 0 -76496.803 0 -76496.803 0.39606689 152161.17 7900 0 -76496.803 0 -76496.803 -0.13858831 152161.08 8000 0 -76496.803 0 -76496.803 -0.16756675 152161.12 8100 0 -76496.803 0 -76496.803 0.065291869 152161.11 8200 0 -76496.803 0 -76496.803 0.37316659 152161.16 8300 0 -76496.803 0 -76496.803 -0.0035153269 152161.18 8400 0 -76496.803 0 -76496.803 0.042923625 152161.17 8500 0 -76496.803 0 -76496.803 0.21171034 152161.17 8600 0 -76496.803 0 -76496.803 0.0043276168 152161.18 8700 0 -76496.803 0 -76496.803 0.14342718 152161.17 8800 0 -76496.803 0 -76496.803 -0.016094759 152161.18 8900 0 -76496.803 0 -76496.803 0.01301027 152161.24 9000 0 -76496.803 0 -76496.803 0.062456809 152161.23 9100 0 -76496.803 0 -76496.803 0.0084186843 152161.24 9200 0 -76496.803 0 -76496.803 -0.020538896 152161.24 9300 0 -76496.803 0 -76496.803 -0.099440765 152161.24 9400 0 -76496.803 0 -76496.803 -0.0034707718 152161.23 9500 0 -76496.803 0 -76496.803 -0.10307238 152161.23 9600 0 -76496.803 0 -76496.803 0.080112491 152161.22 9700 0 -76496.803 0 -76496.803 -0.073462069 152161.22 9800 0 -76496.803 0 -76496.803 -0.0086520262 152161.22 9900 0 -76496.803 0 -76496.803 -0.074807487 152161.22 10000 0 -76496.803 0 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32200 0 -76496.803 0 -76496.803 -0.0086354802 152161.2 32300 0 -76496.803 0 -76496.803 -0.0032411908 152161.2 32400 0 -76496.803 0 -76496.803 0.026072232 152161.2 32500 0 -76496.803 0 -76496.803 0.00088109224 152161.2 32600 0 -76496.803 0 -76496.803 0.016150074 152161.2 32700 0 -76496.803 0 -76496.803 -0.0014463722 152161.2 32800 0 -76496.803 0 -76496.803 0.010765183 152161.2 32900 0 -76496.803 0 -76496.803 -0.014486729 152161.2 33000 0 -76496.803 0 -76496.803 -0.0078954446 152161.2 33100 0 -76496.803 0 -76496.803 0.0023552623 152161.2 33200 0 -76496.803 0 -76496.803 0.035665917 152161.2 33300 0 -76496.803 0 -76496.803 -0.011749198 152161.2 33400 0 -76496.803 0 -76496.803 -0.0021714746 152161.2 33500 0 -76496.803 0 -76496.803 -0.01237074 152161.2 33600 0 -76496.803 0 -76496.803 -0.009012034 152161.2 33700 0 -76496.803 0 -76496.803 -0.0027047472 152161.2 33800 0 -76496.803 0 -76496.803 0.00090801956 152161.2 33900 0 -76496.803 0 -76496.803 -0.014702751 152161.2 34000 0 -76496.803 0 -76496.803 -0.040324191 152161.2 34100 0 -76496.803 0 -76496.803 0.0013006576 152161.2 34200 0 -76496.803 0 -76496.803 -0.050612953 152161.2 34300 0 -76496.803 0 -76496.803 0.038020022 152161.2 34400 0 -76496.803 0 -76496.803 -0.02402431 152161.2 34500 0 -76496.803 0 -76496.803 -0.019237525 152161.2 34600 0 -76496.803 0 -76496.803 0.0017024982 152161.2 34674 0 -76496.803 0 -76496.803 -0.00039538403 152161.2 Loop time of 388.145 on 32 procs for 30000 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.612551 -76496.8028285 -76496.8028285 Force two-norm initial, final = 334.629 0.000537621 Force max component initial, final = 316.199 0.000460521 Final line search alpha, max atom move = 1 0.000460521 Iterations, force evaluations = 30000 79132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.49 | 286.25 | 312.71 | 182.8 | 73.75 Neigh | 13.992 | 30.22 | 35.26 | 137.1 | 7.79 Comm | 23.394 | 51.969 | 124.12 | 484.7 | 13.39 Output | 0.029745 | 0.030164 | 0.032606 | 0.3 | 0.01 Modify | 0.11141 | 0.1605 | 0.24307 | 7.9 | 0.04 Other | | 19.52 | | | 5.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 16546 Dangerous builds = 11337 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34674 0 -76496.803 0 -76496.803 -0.00039538403 152161.2 34700 0 -76496.803 0 -76496.803 -0.06408684 152161.2 34800 0 -76496.803 0 -76496.803 -0.010973251 152161.2 34900 0 -76496.803 0 -76496.803 -0.0089680331 152161.2 35000 0 -76496.803 0 -76496.803 -0.16667005 152161.21 35100 0 -76496.803 0 -76496.803 0.00032104405 152161.2 35200 0 -76496.803 0 -76496.803 -0.0069299148 152161.2 35300 0 -76496.803 0 -76496.803 -0.0021697295 152161.2 35400 0 -76496.803 0 -76496.803 -0.0039627354 152161.2 35500 0 -76496.803 0 -76496.803 -0.11449124 152161.2 35600 0 -76496.803 0 -76496.803 -0.01968575 152161.2 35700 0 -76496.803 0 -76496.803 -0.0096042046 152161.2 35800 0 -76496.803 0 -76496.803 -0.00054792005 152161.2 35900 0 -76496.803 0 -76496.803 -0.016438745 152161.2 36000 0 -76496.803 0 -76496.803 0.01629784 152161.2 36100 0 -76496.803 0 -76496.803 -0.0072136293 152161.2 36200 0 -76496.803 0 -76496.803 0.00076056169 152161.2 36300 0 -76496.803 0 -76496.803 0.002825798 152161.2 36400 0 -76496.803 0 -76496.803 0.029481516 152161.2 36500 0 -76496.803 0 -76496.803 -0.15181837 152161.21 36600 0 -76496.803 0 -76496.803 -0.085441841 152161.2 36700 0 -76496.803 0 -76496.803 -0.0011843731 152161.2 36800 0 -76496.803 0 -76496.803 -0.0012568507 152161.2 36900 0 -76496.803 0 -76496.803 -0.049271277 152161.2 37000 0 -76496.803 0 -76496.803 -6.3624324e-05 152161.2 37100 0 -76496.803 0 -76496.803 -0.096667737 152161.2 37200 0 -76496.803 0 -76496.803 -0.011514625 152161.2 37300 0 -76496.803 0 -76496.803 0.026119121 152161.2 37400 0 -76496.803 0 -76496.803 0.012591568 152161.2 37500 0 -76496.803 0 -76496.803 0.014495698 152161.2 37600 0 -76496.803 0 -76496.803 -0.0064823989 152161.2 37700 0 -76496.803 0 -76496.803 0.052552216 152161.19 37800 0 -76496.803 0 -76496.803 -0.0016522932 152161.2 37900 0 -76496.803 0 -76496.803 -0.0023169347 152161.2 38000 0 -76496.803 0 -76496.803 -0.0018760053 152161.2 38100 0 -76496.803 0 -76496.803 -0.010065392 152161.2 38200 0 -76496.803 0 -76496.803 -0.1399244 152161.21 38258 0 -76496.803 0 -76496.803 0.00028701011 152161.2 Loop time of 40.7309 on 32 procs for 3584 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8028285 -76496.8028295 -76496.8028295 Force two-norm initial, final = 0.000537431 8.19441e-05 Force max component initial, final = 0.000460252 4.37685e-05 Final line search alpha, max atom move = 1 4.37685e-05 Iterations, force evaluations = 3584 8438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.291 | 30.403 | 33.295 | 62.1 | 74.64 Neigh | 1.2449 | 2.6887 | 3.1364 | 40.9 | 6.60 Comm | 2.4375 | 5.4722 | 13.183 | 158.8 | 13.44 Output | 0.0034885 | 0.0035737 | 0.0038166 | 0.1 | 0.01 Modify | 0.01175 | 0.016871 | 0.025398 | 2.6 | 0.04 Other | | 2.147 | | | 5.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39754 max 17971 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1472 Dangerous builds = 937 print "GAMMA: $a $b ${ener}" GAMMA: 1 4 -76496.8028294518 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 5*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-5y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.483 0 -76374.483 -417.61302 100 0 -76438.159 0 -76438.159 -196.64008 200 0 -76457.085 0 -76457.085 -1915.171 300 0 -76474.516 0 -76474.516 -2304.6605 400 0 -76488.902 0 -76488.902 -3779.9674 500 0 -76492.933 0 -76492.933 -3418.5761 600 0 -76495.898 0 -76495.898 -1169.7924 700 0 -76496.478 0 -76496.478 456.75661 800 0 -76496.484 0 -76496.484 674.85598 900 0 -76496.484 0 -76496.484 720.8277 1000 0 -76496.484 0 -76496.484 731.20704 1100 0 -76496.484 0 -76496.484 731.15683 1200 0 -76496.484 0 -76496.484 731.23909 1253 0 -76496.484 0 -76496.484 731.23304 Loop time of 9.14829 on 32 procs for 1253 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.4825563 -76496.4841139 -76496.4841139 Force two-norm initial, final = 34.4564 9.41457e-05 Force max component initial, final = 3.71591 1.03733e-05 Final line search alpha, max atom move = 1 1.03733e-05 Iterations, force evaluations = 1253 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2857 | 7.4027 | 8.2 | 37.4 | 80.92 Neigh | 0.0049717 | 0.011033 | 0.013295 | 2.6 | 0.12 Comm | 0.63306 | 1.3278 | 3.0662 | 74.7 | 14.51 Output | 0.0011549 | 0.0011854 | 0.0012631 | 0.1 | 0.01 Modify | 0.0028522 | 0.0043978 | 0.0067406 | 1.6 | 0.05 Other | | 0.4011 | | | 4.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2616.62 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.6 ave 39695 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090132 Ave neighs/atom = 126.173 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1253 0 -76496.484 0 -76496.484 731.23304 1254 0 -76496.484 0 -76496.484 731.23329 Loop time of 0.0257022 on 32 procs for 1 steps with 8640 atoms 56.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4841139 -76496.4841139 -76496.4841139 Force two-norm initial, final = 9.41457e-05 5.80542e-05 Force max component initial, final = 1.03733e-05 1.27235e-05 Final line search alpha, max atom move = 1 1.27235e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008007 | 0.011361 | 0.012927 | 1.5 | 44.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079036 | 0.0021697 | 0.0050123 | 3.0 | 8.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.184e-06 | 8.1062e-06 | 0.0 | 0.02 Other | | 0.01216 | | | 47.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39752 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1254 0 -76496.484 0 -76496.484 731.23329 152119.73 1300 0 -76496.675 0 -76496.675 9.4134939 152159.97 1400 0 -76496.676 0 -76496.676 11.017286 152159.74 1500 0 -76496.676 0 -76496.676 -0.4542732 152160.37 1600 0 -76496.676 0 -76496.676 -0.23846235 152160.39 1700 0 -76496.676 0 -76496.676 -0.3013243 152160.52 1800 0 -76496.676 0 -76496.676 0.79861825 152160.52 1900 0 -76496.676 0 -76496.676 -0.44657521 152160.6 2000 0 -76496.676 0 -76496.676 -0.049589057 152160.55 2100 0 -76496.676 0 -76496.676 -0.41490008 152160.6 2200 0 -76496.676 0 -76496.676 2.6280176 152160.44 2300 0 -76496.676 0 -76496.676 0.097432228 152160.59 2400 0 -76496.676 0 -76496.676 0.69930519 152160.56 2500 0 -76496.676 0 -76496.676 -0.01989823 152160.61 2600 0 -76496.676 0 -76496.676 0.029697403 152160.63 2700 0 -76496.676 0 -76496.676 -0.75126222 152160.7 2800 0 -76496.676 0 -76496.676 0.042758318 152160.69 2900 0 -76496.676 0 -76496.676 -2.0587107 152160.83 3000 0 -76496.676 0 -76496.676 -0.10679503 152160.74 3100 0 -76496.676 0 -76496.676 -0.13886257 152160.74 3200 0 -76496.676 0 -76496.676 -0.19462679 152160.74 3300 0 -76496.676 0 -76496.676 0.10514928 152160.77 3400 0 -76496.676 0 -76496.676 -0.043906237 152160.78 3500 0 -76496.676 0 -76496.676 -0.1344088 152160.79 3600 0 -76496.676 0 -76496.676 0.019196525 152160.78 3700 0 -76496.676 0 -76496.676 0.090190423 152160.78 3800 0 -76496.676 0 -76496.676 -1.4271298 152160.91 3900 0 -76496.677 0 -76496.677 -0.043244906 152160.88 4000 0 -76496.677 0 -76496.677 0.08028594 152160.87 4100 0 -76496.677 0 -76496.677 0.018141917 152160.87 4200 0 -76496.677 0 -76496.677 -0.0087950111 152160.87 4300 0 -76496.677 0 -76496.677 -0.10505425 152160.88 4400 0 -76496.677 0 -76496.677 -0.036593154 152160.86 4500 0 -76496.677 0 -76496.677 1.7543256 152160.77 4600 0 -76496.677 0 -76496.677 0.040405344 152160.86 4700 0 -76496.677 0 -76496.677 0.00098952869 152160.86 4800 0 -76496.677 0 -76496.677 0.1167636 152160.85 4900 0 -76496.677 0 -76496.677 -0.26453127 152160.87 5000 0 -76496.677 0 -76496.677 0.00093136625 152160.85 5100 0 -76496.677 0 -76496.677 -0.079967088 152160.86 5200 0 -76496.677 0 -76496.677 -0.27414019 152160.87 5300 0 -76496.677 0 -76496.677 -0.42086253 152160.87 5400 0 -76496.677 0 -76496.677 -0.22457166 152160.87 5500 0 -76496.677 0 -76496.677 -0.020435405 152160.86 5600 0 -76496.677 0 -76496.677 -0.31400605 152160.87 5700 0 -76496.677 0 -76496.677 -0.16418539 152160.86 5800 0 -76496.677 0 -76496.677 -0.27056325 152160.87 5900 0 -76496.677 0 -76496.677 0.21797254 152160.84 6000 0 -76496.677 0 -76496.677 0.0083324147 152160.86 6100 0 -76496.677 0 -76496.677 -0.0065837239 152160.85 6200 0 -76496.677 0 -76496.677 0.013787799 152160.85 6300 0 -76496.677 0 -76496.677 0.062250413 152160.85 6400 0 -76496.677 0 -76496.677 -0.031518128 152160.85 6500 0 -76496.677 0 -76496.677 -0.15212419 152160.86 6600 0 -76496.677 0 -76496.677 -0.021105486 152160.84 6700 0 -76496.677 0 -76496.677 -0.00065821763 152160.84 6800 0 -76496.677 0 -76496.677 -0.13459003 152160.85 6900 0 -76496.677 0 -76496.677 -0.0082519144 152160.84 7000 0 -76496.677 0 -76496.677 -0.32047809 152160.86 7100 0 -76496.677 0 -76496.677 0.034619681 152160.84 7200 0 -76496.677 0 -76496.677 0.037335925 152160.84 7300 0 -76496.677 0 -76496.677 -0.014160894 152160.84 7400 0 -76496.677 0 -76496.677 -0.0016230653 152160.84 7500 0 -76496.677 0 -76496.677 0.015572166 152160.84 7600 0 -76496.677 0 -76496.677 0.009801532 152160.84 7700 0 -76496.677 0 -76496.677 -0.10283334 152160.85 7800 0 -76496.677 0 -76496.677 -0.16927911 152160.86 7900 0 -76496.677 0 -76496.677 -0.001454386 152160.85 8000 0 -76496.677 0 -76496.677 0.029453755 152160.85 8100 0 -76496.677 0 -76496.677 -0.0084970131 152160.86 8200 0 -76496.677 0 -76496.677 -0.007136256 152160.86 8300 0 -76496.677 0 -76496.677 0.41380386 152160.85 8400 0 -76496.677 0 -76496.677 0.016885227 152160.89 8500 0 -76496.677 0 -76496.677 0.037701159 152160.88 8600 0 -76496.677 0 -76496.677 -0.034749475 152160.88 8700 0 -76496.677 0 -76496.677 0.021021751 152160.88 8800 0 -76496.677 0 -76496.677 0.018132127 152160.88 8900 0 -76496.677 0 -76496.677 -0.2202465 152160.89 9000 0 -76496.677 0 -76496.677 0.15773028 152160.87 9100 0 -76496.677 0 -76496.677 -0.031268715 152160.88 9200 0 -76496.677 0 -76496.677 0.028856062 152160.88 9300 0 -76496.677 0 -76496.677 0.029362222 152160.88 9400 0 -76496.677 0 -76496.677 -0.02524599 152160.88 9500 0 -76496.677 0 -76496.677 -0.0092720063 152160.88 9600 0 -76496.677 0 -76496.677 0.029166618 152160.88 9700 0 -76496.677 0 -76496.677 -0.45186456 152160.9 9800 0 -76496.677 0 -76496.677 -0.028355271 152160.88 9900 0 -76496.677 0 -76496.677 0.093076325 152160.87 10000 0 -76496.677 0 -76496.677 -0.0068076846 152160.88 10100 0 -76496.677 0 -76496.677 -0.014195117 152160.88 10200 0 -76496.677 0 -76496.677 -0.24262188 152160.89 10300 0 -76496.677 0 -76496.677 0.22807956 152160.86 10400 0 -76496.677 0 -76496.677 -0.019881834 152160.88 10500 0 -76496.677 0 -76496.677 0.092195364 152160.87 10600 0 -76496.677 0 -76496.677 0.0090103673 152160.87 10700 0 -76496.677 0 -76496.677 0.039994406 152160.87 10800 0 -76496.677 0 -76496.677 -0.00040583939 152160.87 10900 0 -76496.677 0 -76496.677 0.032522336 152160.87 11000 0 -76496.677 0 -76496.677 0.027416735 152160.87 11100 0 -76496.677 0 -76496.677 -0.011176203 152160.87 11200 0 -76496.677 0 -76496.677 -0.052469953 152160.87 11300 0 -76496.677 0 -76496.677 -0.0065652795 152160.87 11400 0 -76496.677 0 -76496.677 -0.047284594 152160.87 11500 0 -76496.677 0 -76496.677 -0.0093637052 152160.87 11600 0 -76496.677 0 -76496.677 -0.0054459759 152160.87 11700 0 -76496.677 0 -76496.677 0.013857039 152160.86 11800 0 -76496.677 0 -76496.677 -0.0084943436 152160.87 11900 0 -76496.677 0 -76496.677 -0.028750102 152160.87 12000 0 -76496.677 0 -76496.677 -0.20393835 152160.88 12100 0 -76496.677 0 -76496.677 -0.003934767 152160.87 12200 0 -76496.677 0 -76496.677 -0.0030011503 152160.87 12300 0 -76496.677 0 -76496.677 -0.1250513 152160.87 12400 0 -76496.677 0 -76496.677 -0.0076300552 152160.87 12500 0 -76496.677 0 -76496.677 -0.0097740195 152160.87 12600 0 -76496.677 0 -76496.677 0.0048701416 152160.86 12700 0 -76496.677 0 -76496.677 0.0015225861 152160.86 12800 0 -76496.677 0 -76496.677 -0.11174675 152160.87 12900 0 -76496.677 0 -76496.677 0.0028025586 152160.86 13000 0 -76496.677 0 -76496.677 -0.0008204321 152160.86 13100 0 -76496.677 0 -76496.677 -0.0032760501 152160.86 13200 0 -76496.677 0 -76496.677 0.0030428833 152160.86 13300 0 -76496.677 0 -76496.677 -0.0086555917 152160.86 13400 0 -76496.677 0 -76496.677 -0.017582617 152160.87 13500 0 -76496.677 0 -76496.677 0.0012793975 152160.86 13600 0 -76496.677 0 -76496.677 -0.0088209668 152160.86 13700 0 -76496.677 0 -76496.677 0.030566429 152160.86 13800 0 -76496.677 0 -76496.677 0.0071965417 152160.86 13900 0 -76496.677 0 -76496.677 -0.0003504607 152160.86 14000 0 -76496.677 0 -76496.677 -0.071345684 152160.87 14100 0 -76496.677 0 -76496.677 -0.0052807074 152160.86 14200 0 -76496.677 0 -76496.677 -0.0081947621 152160.86 14300 0 -76496.677 0 -76496.677 -0.020048174 152160.86 14400 0 -76496.677 0 -76496.677 -0.022991188 152160.86 14500 0 -76496.677 0 -76496.677 -0.022813017 152160.86 14600 0 -76496.677 0 -76496.677 0.00068383022 152160.86 14700 0 -76496.677 0 -76496.677 0.0096183011 152160.86 14800 0 -76496.677 0 -76496.677 0.16179708 152160.85 14900 0 -76496.677 0 -76496.677 -0.021849826 152160.86 15000 0 -76496.677 0 -76496.677 -0.0022106771 152160.86 15100 0 -76496.677 0 -76496.677 0.0007051454 152160.86 15200 0 -76496.677 0 -76496.677 -0.0012246678 152160.86 15300 0 -76496.677 0 -76496.677 -0.0052742317 152160.86 15400 0 -76496.677 0 -76496.677 -0.00045910747 152160.86 15500 0 -76496.677 0 -76496.677 0.1327108 152160.86 15600 0 -76496.677 0 -76496.677 -0.01791896 152160.86 15700 0 -76496.677 0 -76496.677 -0.00088842927 152160.86 15800 0 -76496.677 0 -76496.677 -0.00083723993 152160.86 15900 0 -76496.677 0 -76496.677 -0.080947195 152160.87 16000 0 -76496.677 0 -76496.677 0.010569806 152160.86 16100 0 -76496.677 0 -76496.677 0.00017638128 152160.86 16200 0 -76496.677 0 -76496.677 0.018408258 152160.86 16300 0 -76496.677 0 -76496.677 -0.00015097591 152160.86 16400 0 -76496.677 0 -76496.677 0.04574589 152160.86 16500 0 -76496.677 0 -76496.677 -0.0017334938 152160.86 16600 0 -76496.677 0 -76496.677 -0.0030912883 152160.86 16700 0 -76496.677 0 -76496.677 -0.027849008 152160.86 16800 0 -76496.677 0 -76496.677 -0.10409785 152160.87 16900 0 -76496.677 0 -76496.677 -0.066477032 152160.87 17000 0 -76496.677 0 -76496.677 -0.065769179 152160.87 17100 0 -76496.677 0 -76496.677 -0.0015089804 152160.86 17200 0 -76496.677 0 -76496.677 -0.17772946 152160.87 17300 0 -76496.677 0 -76496.677 -0.064639328 152160.87 17400 0 -76496.677 0 -76496.677 -0.034198765 152160.86 17500 0 -76496.677 0 -76496.677 0.14060621 152160.85 17600 0 -76496.677 0 -76496.677 0.38206733 152160.84 17700 0 -76496.677 0 -76496.677 0.0025690461 152160.86 17800 0 -76496.677 0 -76496.677 0.0011766337 152160.86 17900 0 -76496.677 0 -76496.677 0.025457696 152160.86 18000 0 -76496.677 0 -76496.677 0.13786745 152160.85 18100 0 -76496.677 0 -76496.677 -0.013841209 152160.86 18200 0 -76496.677 0 -76496.677 0.061499195 152160.86 18300 0 -76496.677 0 -76496.677 -0.00086875908 152160.86 18400 0 -76496.677 0 -76496.677 -0.0016007255 152160.86 18500 0 -76496.677 0 -76496.677 0.018319829 152160.86 18600 0 -76496.677 0 -76496.677 -0.0049751689 152160.86 18700 0 -76496.677 0 -76496.677 -0.003276842 152160.86 18800 0 -76496.677 0 -76496.677 -0.010263108 152160.86 18900 0 -76496.677 0 -76496.677 0.0022041391 152160.86 19000 0 -76496.677 0 -76496.677 -0.0011728318 152160.86 19100 0 -76496.677 0 -76496.677 -0.28584552 152160.88 19200 0 -76496.677 0 -76496.677 0.010449142 152160.86 19300 0 -76496.677 0 -76496.677 -0.011134492 152160.86 19400 0 -76496.677 0 -76496.677 -0.00017756732 152160.86 19500 0 -76496.677 0 -76496.677 0.0040143287 152160.86 19600 0 -76496.677 0 -76496.677 -0.027005646 152160.86 19700 0 -76496.677 0 -76496.677 -0.0019001665 152160.86 19800 0 -76496.677 0 -76496.677 0.0022948635 152160.86 19900 0 -76496.677 0 -76496.677 0.012382288 152160.86 20000 0 -76496.677 0 -76496.677 0.0048777476 152160.86 20100 0 -76496.677 0 -76496.677 -0.00016061058 152160.86 20200 0 -76496.677 0 -76496.677 0.11059123 152160.86 20300 0 -76496.677 0 -76496.677 -0.0014717127 152160.86 20400 0 -76496.677 0 -76496.677 0.077097583 152160.86 20500 0 -76496.677 0 -76496.677 -0.0027630244 152160.86 20600 0 -76496.677 0 -76496.677 0.0021463764 152160.86 20700 0 -76496.677 0 -76496.677 0.037555021 152160.86 20800 0 -76496.677 0 -76496.677 0.0012783227 152160.86 20900 0 -76496.677 0 -76496.677 0.019345435 152160.86 21000 0 -76496.677 0 -76496.677 -0.00020411265 152160.86 21100 0 -76496.677 0 -76496.677 0.013167326 152160.86 21200 0 -76496.677 0 -76496.677 -0.038010788 152160.86 21300 0 -76496.677 0 -76496.677 -0.0080481717 152160.86 21400 0 -76496.677 0 -76496.677 0.03745879 152160.86 21500 0 -76496.677 0 -76496.677 0.00078115806 152160.86 21600 0 -76496.677 0 -76496.677 0.23959422 152160.85 21700 0 -76496.677 0 -76496.677 0.00083800776 152160.86 21800 0 -76496.677 0 -76496.677 0.16268288 152160.85 21900 0 -76496.677 0 -76496.677 -0.02701009 152160.86 22000 0 -76496.677 0 -76496.677 -0.0024159086 152160.86 22100 0 -76496.677 0 -76496.677 0.0049500475 152160.86 22200 0 -76496.677 0 -76496.677 -0.068769948 152160.86 22300 0 -76496.677 0 -76496.677 0.092011195 152160.85 22400 0 -76496.677 0 -76496.677 0.0032078811 152160.86 22500 0 -76496.677 0 -76496.677 -0.016364789 152160.86 22532 0 -76496.677 0 -76496.677 3.8538496e-05 152160.86 Loop time of 277.619 on 32 procs for 21278 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4841139 -76496.6765531 -76496.6765531 Force two-norm initial, final = 336.444 9.51612e-05 Force max component initial, final = 318.038 1.98205e-05 Final line search alpha, max atom move = 1 1.98205e-05 Iterations, force evaluations = 21278 56525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.45 | 204.49 | 223.78 | 154.7 | 73.66 Neigh | 9.7289 | 21.478 | 25.096 | 115.8 | 7.74 Comm | 16.643 | 37.204 | 87.662 | 405.6 | 13.40 Output | 0.021004 | 0.02125 | 0.022807 | 0.2 | 0.01 Modify | 0.078632 | 0.11181 | 0.15589 | 6.0 | 0.04 Other | | 14.32 | | | 5.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 11782 Dangerous builds = 8165 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22532 0 -76496.677 0 -76496.677 3.8538496e-05 152160.86 22600 0 -76496.677 0 -76496.677 0.093525537 152160.85 22700 0 -76496.677 0 -76496.677 -0.013035327 152160.86 22800 0 -76496.677 0 -76496.677 -0.032954583 152160.86 22861 0 -76496.677 0 -76496.677 -0.00012629207 152160.86 Loop time of 3.68321 on 32 procs for 329 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6765531 -76496.6765531 -76496.6765531 Force two-norm initial, final = 9.51603e-05 8.9e-05 Force max component initial, final = 1.98175e-05 2.08368e-05 Final line search alpha, max atom move = 1 2.08368e-05 Iterations, force evaluations = 329 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1171 | 2.7669 | 3.0339 | 19.1 | 75.12 Neigh | 0.10248 | 0.22598 | 0.264 | 11.9 | 6.14 Comm | 0.21281 | 0.49301 | 1.184 | 48.3 | 13.39 Output | 0.0002892 | 0.00030215 | 0.00033522 | 0.1 | 0.01 Modify | 0.0010865 | 0.0015443 | 0.0022624 | 0.7 | 0.04 Other | | 0.1955 | | | 5.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 124 Dangerous builds = 77 print "GAMMA: $a $b ${ener}" GAMMA: 1 5 -76496.6765531251 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 6*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-6y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.06 0 -76372.06 -254.30307 100 0 -76437.929 0 -76437.929 -212.04015 200 0 -76453.213 0 -76453.213 -1210.9849 300 0 -76471.809 0 -76471.809 -2227.8887 400 0 -76487.733 0 -76487.733 -3580.4962 500 0 -76491.307 0 -76491.307 -3652.2316 600 0 -76493.142 0 -76493.142 -3141.0694 700 0 -76494.127 0 -76494.127 -2644.5461 800 0 -76495.712 0 -76495.712 -1027.8526 900 0 -76496.308 0 -76496.308 444.26053 1000 0 -76496.319 0 -76496.319 695.25336 1100 0 -76496.32 0 -76496.32 742.75949 1200 0 -76496.32 0 -76496.32 738.86494 1300 0 -76496.32 0 -76496.32 734.58157 1400 0 -76496.32 0 -76496.32 734.58574 1408 0 -76496.32 0 -76496.32 734.61488 Loop time of 10.5867 on 32 procs for 1408 steps with 8640 atoms 77.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.0599837 -76496.3196287 -76496.3196287 Force two-norm initial, final = 38.1067 8.83315e-05 Force max component initial, final = 3.71591 1.11411e-05 Final line search alpha, max atom move = 1 1.11411e-05 Iterations, force evaluations = 1408 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0404 | 8.4648 | 9.375 | 40.0 | 79.96 Neigh | 0.0049727 | 0.01103 | 0.013279 | 2.6 | 0.10 Comm | 0.78244 | 1.5687 | 3.5631 | 78.2 | 14.82 Output | 0.0013561 | 0.0013875 | 0.001477 | 0.1 | 0.01 Modify | 0.0032701 | 0.0050744 | 0.0080056 | 1.8 | 0.05 Other | | 0.5357 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2615.75 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.8 ave 39699 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090169 Ave neighs/atom = 126.177 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1408 0 -76496.32 0 -76496.32 734.61488 1409 0 -76496.32 0 -76496.32 734.61499 Loop time of 0.0271181 on 32 procs for 1 steps with 8640 atoms 54.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3196287 -76496.3196287 -76496.3196287 Force two-norm initial, final = 8.83315e-05 4.61993e-05 Force max component initial, final = 1.11411e-05 8.24202e-06 Final line search alpha, max atom move = 1 8.24202e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079858 | 0.011359 | 0.012938 | 1.5 | 41.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077891 | 0.0021701 | 0.0050113 | 3.0 | 8.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.6815e-06 | 2.1219e-05 | 0.1 | 0.03 Other | | 0.01358 | | | 50.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39753 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1409 0 -76496.32 0 -76496.32 734.61499 152119.73 1500 0 -76496.513 0 -76496.513 5.6626781 152160.75 1600 0 -76496.513 0 -76496.513 0.39474721 152161.11 1700 0 -76496.513 0 -76496.513 -4.2642568 152161.62 1800 0 -76496.513 0 -76496.513 -0.20156603 152161.43 1900 0 -76496.513 0 -76496.513 -0.39715979 152161.46 2000 0 -76496.513 0 -76496.513 -0.14473171 152161.51 2100 0 -76496.513 0 -76496.513 -1.4428868 152161.65 2200 0 -76496.513 0 -76496.513 1.7624278 152161.58 2300 0 -76496.514 0 -76496.514 0.28243624 152161.72 2400 0 -76496.514 0 -76496.514 1.4791386 152161.7 2500 0 -76496.514 0 -76496.514 0.039164764 152161.76 2600 0 -76496.514 0 -76496.514 -0.12819934 152161.78 2700 0 -76496.514 0 -76496.514 0.1846016 152161.76 2800 0 -76496.514 0 -76496.514 -2.0100506 152161.87 2900 0 -76496.514 0 -76496.514 -3.9092424 152161.96 3000 0 -76496.514 0 -76496.514 -0.34963668 152161.83 3100 0 -76496.514 0 -76496.514 -0.07090219 152161.78 3200 0 -76496.514 0 -76496.514 -0.18380854 152161.82 3300 0 -76496.514 0 -76496.514 -0.0031167563 152161.8 3400 0 -76496.514 0 -76496.514 -0.061817424 152161.8 3500 0 -76496.514 0 -76496.514 -0.38093546 152161.83 3600 0 -76496.514 0 -76496.514 0.38601527 152161.8 3700 0 -76496.514 0 -76496.514 0.32486007 152161.92 3800 0 -76496.514 0 -76496.514 0.10100411 152161.91 3900 0 -76496.514 0 -76496.514 0.52047796 152161.85 4000 0 -76496.514 0 -76496.514 -0.24365145 152161.88 4100 0 -76496.514 0 -76496.514 0.072036335 152161.84 4200 0 -76496.514 0 -76496.514 0.016996752 152161.84 4300 0 -76496.514 0 -76496.514 -0.094573582 152161.83 4400 0 -76496.514 0 -76496.514 0.011911486 152161.81 4500 0 -76496.514 0 -76496.514 -0.11766288 152161.83 4600 0 -76496.514 0 -76496.514 -0.082996722 152161.84 4700 0 -76496.514 0 -76496.514 0.0082505108 152161.84 4800 0 -76496.514 0 -76496.514 -0.19876314 152161.85 4900 0 -76496.514 0 -76496.514 -0.14874457 152161.85 5000 0 -76496.514 0 -76496.514 -0.006934631 152161.85 5100 0 -76496.514 0 -76496.514 0.0002679557 152161.83 5200 0 -76496.514 0 -76496.514 -0.0014692336 152161.83 5300 0 -76496.514 0 -76496.514 -0.0072205234 152161.83 5400 0 -76496.514 0 -76496.514 -0.028601582 152161.83 5500 0 -76496.514 0 -76496.514 0.0072771584 152161.83 5600 0 -76496.514 0 -76496.514 -0.0011914138 152161.83 5700 0 -76496.514 0 -76496.514 -0.015668211 152161.83 5800 0 -76496.514 0 -76496.514 -0.019729089 152161.83 5900 0 -76496.514 0 -76496.514 0.044760642 152161.83 6000 0 -76496.514 0 -76496.514 0.0040783606 152161.83 6100 0 -76496.514 0 -76496.514 -0.0069259991 152161.83 6200 0 -76496.514 0 -76496.514 -0.0088884006 152161.83 6300 0 -76496.514 0 -76496.514 0.0032506339 152161.83 6400 0 -76496.514 0 -76496.514 -0.0057239625 152161.83 6500 0 -76496.514 0 -76496.514 -0.0042009143 152161.83 6600 0 -76496.514 0 -76496.514 0.0031209916 152161.83 6700 0 -76496.514 0 -76496.514 -0.003922036 152161.83 6800 0 -76496.514 0 -76496.514 0.012488097 152161.83 6900 0 -76496.514 0 -76496.514 0.00080051494 152161.83 7000 0 -76496.514 0 -76496.514 -0.0190303 152161.83 7100 0 -76496.514 0 -76496.514 0.0046761504 152161.83 7200 0 -76496.514 0 -76496.514 -0.0015908391 152161.83 7300 0 -76496.514 0 -76496.514 -0.0021494363 152161.83 7400 0 -76496.514 0 -76496.514 0.0025762893 152161.83 7500 0 -76496.514 0 -76496.514 0.029488377 152161.83 7600 0 -76496.514 0 -76496.514 0.037746965 152161.83 7700 0 -76496.514 0 -76496.514 0.01392066 152161.83 7800 0 -76496.514 0 -76496.514 0.099594269 152161.82 7900 0 -76496.514 0 -76496.514 0.014498213 152161.82 8000 0 -76496.514 0 -76496.514 0.0032854713 152161.82 8100 0 -76496.514 0 -76496.514 0.0080305031 152161.82 8200 0 -76496.514 0 -76496.514 0.0011033493 152161.82 8300 0 -76496.514 0 -76496.514 0.017947023 152161.82 8400 0 -76496.514 0 -76496.514 -0.017929371 152161.82 8500 0 -76496.514 0 -76496.514 -0.0052866705 152161.82 8600 0 -76496.514 0 -76496.514 0.0045731768 152161.82 8700 0 -76496.514 0 -76496.514 0.0016384772 152161.82 8800 0 -76496.514 0 -76496.514 -0.0019313915 152161.82 8900 0 -76496.514 0 -76496.514 0.0028347817 152161.82 9000 0 -76496.514 0 -76496.514 -0.0031598352 152161.82 9100 0 -76496.514 0 -76496.514 0.00051387265 152161.82 9200 0 -76496.514 0 -76496.514 0.0033492698 152161.82 9300 0 -76496.514 0 -76496.514 -0.005696676 152161.82 9400 0 -76496.514 0 -76496.514 0.00083709397 152161.82 9500 0 -76496.514 0 -76496.514 0.037990275 152161.82 9600 0 -76496.514 0 -76496.514 0.0035026972 152161.82 9700 0 -76496.514 0 -76496.514 0.00086818697 152161.82 9800 0 -76496.514 0 -76496.514 0.021133561 152161.82 9900 0 -76496.514 0 -76496.514 -0.022480128 152161.82 10000 0 -76496.514 0 -76496.514 -0.0019558371 152161.82 10100 0 -76496.514 0 -76496.514 0.053542021 152161.82 10200 0 -76496.514 0 -76496.514 0.0027396712 152161.83 10300 0 -76496.514 0 -76496.514 0.013680445 152161.82 10400 0 -76496.514 0 -76496.514 0.0043051128 152161.83 10500 0 -76496.514 0 -76496.514 -0.0072913514 152161.83 10600 0 -76496.514 0 -76496.514 -0.016428247 152161.83 10700 0 -76496.514 0 -76496.514 0.00080559102 152161.83 10800 0 -76496.514 0 -76496.514 0.001001883 152161.83 10900 0 -76496.514 0 -76496.514 0.0037241087 152161.82 11000 0 -76496.514 0 -76496.514 0.0012979832 152161.82 11100 0 -76496.514 0 -76496.514 -0.0091322237 152161.82 11200 0 -76496.514 0 -76496.514 0.018884614 152161.82 11300 0 -76496.514 0 -76496.514 0.0042879396 152161.82 11400 0 -76496.514 0 -76496.514 0.038972255 152161.82 11500 0 -76496.514 0 -76496.514 0.014343001 152161.83 11600 0 -76496.514 0 -76496.514 -9.2429048e-05 152161.83 11700 0 -76496.514 0 -76496.514 0.0021935915 152161.82 11800 0 -76496.514 0 -76496.514 -0.00076108405 152161.82 11900 0 -76496.514 0 -76496.514 -0.0012802101 152161.83 12000 0 -76496.514 0 -76496.514 -0.0036869583 152161.83 12100 0 -76496.514 0 -76496.514 0.0022933663 152161.82 12178 0 -76496.514 0 -76496.514 0.00023602265 152161.82 Loop time of 101.224 on 32 procs for 10769 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3196287 -76496.5137911 -76496.5137911 Force two-norm initial, final = 337.906 9.97945e-05 Force max component initial, final = 319.447 5.9417e-05 Final line search alpha, max atom move = 0.788503 4.68505e-05 Iterations, force evaluations = 10769 21538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.223 | 77.443 | 84.982 | 106.3 | 76.51 Neigh | 2.0582 | 4.5236 | 5.3211 | 53.1 | 4.47 Comm | 5.9599 | 13.632 | 32.909 | 257.7 | 13.47 Output | 0.010472 | 0.010678 | 0.011504 | 0.2 | 0.01 Modify | 0.030684 | 0.044571 | 0.070031 | 4.6 | 0.04 Other | | 5.57 | | | 5.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 2484 Dangerous builds = 1679 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12178 0 -76496.514 0 -76496.514 0.00023602265 152161.82 12186 0 -76496.514 0 -76496.514 -0.00021140627 152161.82 Loop time of 0.0893421 on 32 procs for 8 steps with 8640 atoms 71.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5137911 -76496.5137911 -76496.5137911 Force two-norm initial, final = 9.98302e-05 8.41619e-05 Force max component initial, final = 5.94772e-05 2.43164e-05 Final line search alpha, max atom move = 1 2.43164e-05 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043828 | 0.061213 | 0.067861 | 3.4 | 68.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004566 | 0.010812 | 0.026051 | 7.2 | 12.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 3.735e-05 | 7.4863e-05 | 0.2 | 0.04 Other | | 0.01728 | | | 19.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 1 6 -76496.5137911435 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 7*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-7y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76367.201 0 -76367.201 145.38209 100 0 -76455.04 0 -76455.04 -2230.2595 200 0 -76489.827 0 -76489.827 -3996.2009 300 0 -76493.38 0 -76493.38 -2729.8138 400 0 -76494.223 0 -76494.223 -2281.9949 500 0 -76494.416 0 -76494.416 -2153.46 600 0 -76495.827 0 -76495.827 -481.48615 700 0 -76496.229 0 -76496.229 789.50016 800 0 -76496.247 0 -76496.247 890.96669 900 0 -76496.248 0 -76496.248 881.56439 1000 0 -76496.26 0 -76496.26 811.33157 1100 0 -76496.261 0 -76496.261 810.2143 1200 0 -76496.262 0 -76496.262 811.47982 1300 0 -76496.266 0 -76496.266 835.49324 1400 0 -76496.266 0 -76496.266 833.14038 1500 0 -76496.267 0 -76496.267 832.99363 1600 0 -76496.267 0 -76496.267 834.48322 1700 0 -76496.267 0 -76496.267 832.59016 1800 0 -76496.267 0 -76496.267 833.25259 1900 0 -76496.267 0 -76496.267 833.53772 2000 0 -76496.267 0 -76496.267 833.46262 2100 0 -76496.267 0 -76496.267 833.16836 2200 0 -76496.267 0 -76496.267 833.01246 2300 0 -76496.267 0 -76496.267 832.85441 2400 0 -76496.267 0 -76496.267 832.8783 2500 0 -76496.267 0 -76496.267 832.7756 2600 0 -76496.267 0 -76496.267 832.75564 2700 0 -76496.267 0 -76496.267 832.77875 2800 0 -76496.267 0 -76496.267 832.75687 2900 0 -76496.267 0 -76496.267 832.6733 3000 0 -76496.267 0 -76496.267 832.6512 3100 0 -76496.267 0 -76496.267 832.67256 3200 0 -76496.267 0 -76496.267 832.63735 3300 0 -76496.267 0 -76496.267 832.6571 3400 0 -76496.267 0 -76496.267 832.64985 3500 0 -76496.267 0 -76496.267 832.64674 3600 0 -76496.267 0 -76496.267 832.64148 3700 0 -76496.267 0 -76496.267 832.64418 3752 0 -76496.267 0 -76496.267 832.64035 Loop time of 59.3247 on 32 procs for 3752 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76367.2005257 -76496.2668027 -76496.2668027 Force two-norm initial, final = 47.0545 9.42247e-05 Force max component initial, final = 3.90366 1.86904e-05 Final line search alpha, max atom move = 1 1.86904e-05 Iterations, force evaluations = 3752 13832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.086 | 48.869 | 54.254 | 95.3 | 82.38 Neigh | 0.0033071 | 0.0073253 | 0.0088811 | 2.1 | 0.01 Comm | 3.5247 | 8.3814 | 20.279 | 201.5 | 14.13 Output | 0.0035205 | 0.0036459 | 0.0038891 | 0.1 | 0.01 Modify | 0.018836 | 0.029349 | 0.046412 | 4.3 | 0.05 Other | | 2.034 | | | 3.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.62 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.1 ave 39730 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090436 Ave neighs/atom = 126.208 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3752 0 -76496.267 0 -76496.267 832.64035 3754 0 -76496.267 0 -76496.267 832.64046 Loop time of 0.0357155 on 32 procs for 2 steps with 8640 atoms 58.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2668027 -76496.2668027 -76496.2668027 Force two-norm initial, final = 9.42247e-05 8.41764e-05 Force max component initial, final = 1.86904e-05 1.92136e-05 Final line search alpha, max atom move = 1 1.92136e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012929 | 0.018251 | 0.020501 | 1.9 | 51.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012648 | 0.0032714 | 0.0078371 | 3.9 | 9.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.3322e-05 | 3.9339e-05 | 0.2 | 0.04 Other | | 0.01418 | | | 39.70 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516.75 ave 2932 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3754 0 -76496.267 0 -76496.267 832.64046 152119.73 3800 0 -76496.481 0 -76496.481 -11.267098 152166.71 3900 0 -76496.482 0 -76496.482 -26.272746 152167.65 4000 0 -76496.482 0 -76496.482 1.1622202 152165.86 4100 0 -76496.483 0 -76496.483 -5.1815063 152166.28 4200 0 -76496.483 0 -76496.483 0.40814125 152166.17 4300 0 -76496.484 0 -76496.484 -3.681702 152166.6 4400 0 -76496.484 0 -76496.484 0.06136705 152166.43 4500 0 -76496.484 0 -76496.484 -0.71913277 152166.48 4600 0 -76496.484 0 -76496.484 0.14961755 152166.45 4700 0 -76496.484 0 -76496.484 0.053861157 152166.59 4800 0 -76496.484 0 -76496.484 -0.49681363 152166.64 4900 0 -76496.484 0 -76496.484 -0.045429314 152166.61 5000 0 -76496.484 0 -76496.484 -0.021012734 152166.59 5100 0 -76496.484 0 -76496.484 -0.20134103 152166.65 5200 0 -76496.484 0 -76496.484 0.096693874 152166.61 5300 0 -76496.486 0 -76496.486 -1.7451956 152167.72 5400 0 -76496.486 0 -76496.486 1.0550997 152167.54 5500 0 -76496.486 0 -76496.486 -0.86192841 152167.64 5600 0 -76496.486 0 -76496.486 -5.6854838 152167.89 5700 0 -76496.486 0 -76496.486 0.016564709 152167.53 5800 0 -76496.486 0 -76496.486 -0.24489201 152167.57 5900 0 -76496.486 0 -76496.486 1.2631767 152167.43 6000 0 -76496.486 0 -76496.486 1.4410366 152167.35 6100 0 -76496.486 0 -76496.486 1.7341831 152167.38 6200 0 -76496.486 0 -76496.486 -0.47685141 152167.51 6300 0 -76496.486 0 -76496.486 0.53968655 152167.43 6400 0 -76496.486 0 -76496.486 -0.20851328 152167.45 6500 0 -76496.486 0 -76496.486 -0.15509616 152167.35 6600 0 -76496.486 0 -76496.486 -1.8805954 152167.49 6700 0 -76496.486 0 -76496.486 0.19723837 152167.33 6800 0 -76496.486 0 -76496.486 0.57856323 152167.3 6900 0 -76496.486 0 -76496.486 -0.012367696 152167.32 7000 0 -76496.487 0 -76496.487 -1.9410347 152166.8 7100 0 -76496.487 0 -76496.487 -0.13948601 152166.72 7200 0 -76496.487 0 -76496.487 1.9282651 152166.62 7300 0 -76496.487 0 -76496.487 -0.15550336 152166.79 7400 0 -76496.487 0 -76496.487 0.038490204 152166.8 7500 0 -76496.487 0 -76496.487 -0.16549328 152166.84 7600 0 -76496.487 0 -76496.487 1.6485652 152166.76 7700 0 -76496.487 0 -76496.487 0.00072201688 152166.86 7800 0 -76496.487 0 -76496.487 -0.078569181 152167.02 7900 0 -76496.487 0 -76496.487 -0.16607176 152167.03 8000 0 -76496.487 0 -76496.487 -0.020270403 152167.03 8100 0 -76496.487 0 -76496.487 -0.0030764977 152167.04 8200 0 -76496.487 0 -76496.487 0.03268849 152167.04 8300 0 -76496.487 0 -76496.487 -0.098860945 152167.05 8400 0 -76496.487 0 -76496.487 0.80940507 152167 8500 0 -76496.487 0 -76496.487 0.011741864 152167.2 8600 0 -76496.487 0 -76496.487 -0.083590011 152167.21 8700 0 -76496.487 0 -76496.487 0.12243789 152167.19 8800 0 -76496.487 0 -76496.487 -0.0073359648 152167.2 8900 0 -76496.487 0 -76496.487 0.36002311 152167.18 9000 0 -76496.487 0 -76496.487 -0.50378245 152167.23 9100 0 -76496.487 0 -76496.487 -0.072917252 152167.2 9200 0 -76496.487 0 -76496.487 -0.068711788 152167.2 9300 0 -76496.487 0 -76496.487 0.22155435 152167.19 9400 0 -76496.487 0 -76496.487 -0.77929898 152167.24 9500 0 -76496.487 0 -76496.487 -0.2572127 152167.2 9600 0 -76496.487 0 -76496.487 0.032020837 152167.2 9700 0 -76496.487 0 -76496.487 0.096008686 152167.19 9800 0 -76496.487 0 -76496.487 1.3502954 152167.13 9900 0 -76496.487 0 -76496.487 0.093638773 152167.2 10000 0 -76496.487 0 -76496.487 -2.138581 152167.32 10100 0 -76496.487 0 -76496.487 0.0385346 152167.2 10200 0 -76496.487 0 -76496.487 0.017988348 152167.2 10300 0 -76496.487 0 -76496.487 -0.51895278 152167.23 10400 0 -76496.487 0 -76496.487 -0.007138412 152167.2 10500 0 -76496.487 0 -76496.487 -0.18392099 152167.21 10600 0 -76496.487 0 -76496.487 -0.41748858 152167.23 10700 0 -76496.487 0 -76496.487 -0.016636145 152167.2 10800 0 -76496.487 0 -76496.487 -0.44687413 152167.23 10900 0 -76496.487 0 -76496.487 0.09722845 152167.2 11000 0 -76496.487 0 -76496.487 0.071664388 152167.19 11100 0 -76496.487 0 -76496.487 -0.18560383 152167.23 11200 0 -76496.487 0 -76496.487 -0.025095358 152167.2 11300 0 -76496.487 0 -76496.487 0.10723173 152167.2 11400 0 -76496.487 0 -76496.487 0.11372479 152167.2 11500 0 -76496.487 0 -76496.487 0.001206761 152167.2 11600 0 -76496.487 0 -76496.487 -0.56759915 152167.25 11700 0 -76496.487 0 -76496.487 0.34123405 152167.19 11800 0 -76496.487 0 -76496.487 0.018126175 152167.2 11900 0 -76496.487 0 -76496.487 0.65215997 152167.17 12000 0 -76496.487 0 -76496.487 0.058694773 152167.19 12100 0 -76496.487 0 -76496.487 -0.010187035 152167.21 12200 0 -76496.487 0 -76496.487 -0.1107866 152167.21 12300 0 -76496.487 0 -76496.487 -0.35090652 152167.23 12400 0 -76496.487 0 -76496.487 -0.2244348 152167.22 12500 0 -76496.487 0 -76496.487 -0.15360601 152167.22 12600 0 -76496.487 0 -76496.487 -0.077818945 152167.21 12700 0 -76496.487 0 -76496.487 -0.21892978 152167.22 12800 0 -76496.487 0 -76496.487 -0.41457835 152167.23 12900 0 -76496.487 0 -76496.487 -0.074375239 152167.21 13000 0 -76496.487 0 -76496.487 -0.1640789 152167.22 13100 0 -76496.487 0 -76496.487 -0.29218238 152167.22 13200 0 -76496.487 0 -76496.487 -0.53194315 152167.23 13300 0 -76496.487 0 -76496.487 -0.080038474 152167.21 13400 0 -76496.487 0 -76496.487 -0.073559549 152167.21 13500 0 -76496.487 0 -76496.487 -0.1534218 152167.21 13600 0 -76496.487 0 -76496.487 -0.22239222 152167.22 13700 0 -76496.487 0 -76496.487 -0.6467696 152167.24 13800 0 -76496.487 0 -76496.487 0.031101062 152167.21 13900 0 -76496.487 0 -76496.487 -0.078531589 152167.21 14000 0 -76496.487 0 -76496.487 -0.02150434 152167.21 14100 0 -76496.487 0 -76496.487 -0.023900003 152167.21 14200 0 -76496.487 0 -76496.487 0.69350002 152167.18 14300 0 -76496.487 0 -76496.487 0.0080561053 152167.21 14400 0 -76496.487 0 -76496.487 0.0057722546 152167.21 14500 0 -76496.487 0 -76496.487 0.046024334 152167.21 14600 0 -76496.487 0 -76496.487 -0.033233515 152167.21 14700 0 -76496.487 0 -76496.487 0.014033506 152167.21 14800 0 -76496.487 0 -76496.487 0.066699645 152167.21 14900 0 -76496.487 0 -76496.487 0.0036109003 152167.21 15000 0 -76496.487 0 -76496.487 -0.003944567 152167.21 15100 0 -76496.487 0 -76496.487 -0.029680408 152167.21 15200 0 -76496.487 0 -76496.487 0.0022292794 152167.21 15300 0 -76496.487 0 -76496.487 0.35160782 152167.19 15400 0 -76496.487 0 -76496.487 0.020578709 152167.21 15500 0 -76496.487 0 -76496.487 -0.013385569 152167.21 15600 0 -76496.487 0 -76496.487 -0.023537812 152167.21 15700 0 -76496.487 0 -76496.487 -0.01353192 152167.21 15800 0 -76496.487 0 -76496.487 -0.022152323 152167.21 15900 0 -76496.487 0 -76496.487 0.01070829 152167.21 16000 0 -76496.487 0 -76496.487 0.033384886 152167.21 16100 0 -76496.487 0 -76496.487 0.03326217 152167.21 16200 0 -76496.487 0 -76496.487 0.0022139418 152167.21 16300 0 -76496.487 0 -76496.487 0.22503762 152167.2 16400 0 -76496.487 0 -76496.487 -0.051438217 152167.22 16500 0 -76496.487 0 -76496.487 0.0090079296 152167.21 16600 0 -76496.487 0 -76496.487 0.043610479 152167.21 16700 0 -76496.487 0 -76496.487 0.09285043 152167.21 16800 0 -76496.487 0 -76496.487 -0.0078944187 152167.21 16900 0 -76496.487 0 -76496.487 -0.034321234 152167.21 17000 0 -76496.487 0 -76496.487 -0.0026617043 152167.21 17100 0 -76496.487 0 -76496.487 -0.14267979 152167.22 17200 0 -76496.487 0 -76496.487 -0.025844547 152167.21 17300 0 -76496.487 0 -76496.487 0.29046655 152167.2 17400 0 -76496.487 0 -76496.487 -0.019740843 152167.22 17500 0 -76496.487 0 -76496.487 -0.080861525 152167.22 17600 0 -76496.487 0 -76496.487 -0.013205722 152167.22 17700 0 -76496.487 0 -76496.487 0.055097797 152167.21 17800 0 -76496.487 0 -76496.487 -0.0043051346 152167.22 17900 0 -76496.487 0 -76496.487 0.14422623 152167.21 18000 0 -76496.487 0 -76496.487 -0.068007966 152167.22 18100 0 -76496.487 0 -76496.487 0.061849021 152167.21 18200 0 -76496.487 0 -76496.487 -0.0071112363 152167.22 18300 0 -76496.487 0 -76496.487 -0.0034538492 152167.22 18400 0 -76496.487 0 -76496.487 -0.010640852 152167.22 18500 0 -76496.487 0 -76496.487 0.0025315333 152167.22 18600 0 -76496.487 0 -76496.487 -0.086983281 152167.22 18700 0 -76496.487 0 -76496.487 0.020309441 152167.22 18800 0 -76496.487 0 -76496.487 0.14374869 152167.21 18900 0 -76496.487 0 -76496.487 0.021189722 152167.22 19000 0 -76496.487 0 -76496.487 -0.12360057 152167.22 19100 0 -76496.487 0 -76496.487 0.00090895665 152167.22 19200 0 -76496.487 0 -76496.487 0.0011685697 152167.22 19300 0 -76496.487 0 -76496.487 -0.13645357 152167.22 19400 0 -76496.487 0 -76496.487 -0.003778579 152167.22 19500 0 -76496.487 0 -76496.487 0.02502363 152167.21 19600 0 -76496.487 0 -76496.487 -0.049181856 152167.22 19700 0 -76496.487 0 -76496.487 -0.0034874209 152167.22 19800 0 -76496.487 0 -76496.487 0.00022498352 152167.22 19846 0 -76496.487 0 -76496.487 7.6814478e-05 152167.22 Loop time of 244.226 on 32 procs for 16092 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2668027 -76496.4873342 -76496.4873342 Force two-norm initial, final = 358.757 9.58996e-05 Force max component initial, final = 342.84 4.26686e-05 Final line search alpha, max atom move = 1 4.26686e-05 Iterations, force evaluations = 16092 47560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.15 | 173.19 | 187.54 | 125.0 | 70.92 Neigh | 12.533 | 27.256 | 32.561 | 128.7 | 11.16 Comm | 14.767 | 31.466 | 73.748 | 371.0 | 12.88 Output | 0.015891 | 0.016108 | 0.017315 | 0.2 | 0.01 Modify | 0.064261 | 0.11229 | 0.20126 | 11.9 | 0.05 Other | | 12.18 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.12 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 15152 Dangerous builds = 12271 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19846 0 -76496.487 0 -76496.487 7.6814478e-05 152167.22 19900 0 -76496.487 0 -76496.487 -0.031471814 152167.22 19947 0 -76496.487 0 -76496.487 -9.6870912e-05 152167.22 Loop time of 1.20321 on 32 procs for 101 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4873342 -76496.4873343 -76496.4873343 Force two-norm initial, final = 9.59198e-05 9.09101e-05 Force max component initial, final = 4.27155e-05 2.90117e-05 Final line search alpha, max atom move = 1 2.90117e-05 Iterations, force evaluations = 101 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68129 | 0.90491 | 0.99258 | 11.2 | 75.21 Neigh | 0.029826 | 0.064806 | 0.077396 | 6.3 | 5.39 Comm | 0.068622 | 0.15764 | 0.3792 | 27.6 | 13.10 Output | 8.6069e-05 | 9.5397e-05 | 0.00010395 | 0.1 | 0.01 Modify | 0.00034404 | 0.00059097 | 0.0010693 | 0.9 | 0.05 Other | | 0.07517 | | | 6.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.12 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 36 Dangerous builds = 24 print "GAMMA: $a $b ${ener}" GAMMA: 1 7 -76496.4873342627 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 8*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-8y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76358.774 0 -76358.774 665.57734 100 0 -76465.723 0 -76465.723 -2891.2867 200 0 -76492.009 0 -76492.009 -3700.3568 300 0 -76494.655 0 -76494.655 -2349.1021 400 0 -76495.892 0 -76495.892 -1132.6716 500 0 -76496.683 0 -76496.683 699.96151 600 0 -76496.721 0 -76496.721 767.61091 700 0 -76496.734 0 -76496.734 771.7592 800 0 -76496.739 0 -76496.739 784.15563 900 0 -76496.758 0 -76496.758 855.43313 1000 0 -76496.759 0 -76496.759 852.17709 1100 0 -76496.761 0 -76496.761 842.50376 1200 0 -76496.762 0 -76496.762 833.43825 1300 0 -76496.762 0 -76496.762 832.52637 1400 0 -76496.762 0 -76496.762 827.59387 1500 0 -76496.762 0 -76496.762 825.07229 1600 0 -76496.762 0 -76496.762 824.80009 1700 0 -76496.762 0 -76496.762 822.53771 1800 0 -76496.762 0 -76496.762 822.46184 1900 0 -76496.762 0 -76496.762 820.43712 2000 0 -76496.762 0 -76496.762 820.51005 2100 0 -76496.762 0 -76496.762 820.58432 2200 0 -76496.762 0 -76496.762 820.6196 2300 0 -76496.762 0 -76496.762 820.64269 2400 0 -76496.762 0 -76496.762 820.6692 2500 0 -76496.762 0 -76496.762 820.66983 2600 0 -76496.762 0 -76496.762 820.70558 2700 0 -76496.762 0 -76496.762 820.69406 2800 0 -76496.762 0 -76496.762 820.74111 2900 0 -76496.762 0 -76496.762 820.75543 3000 0 -76496.762 0 -76496.762 820.75227 3100 0 -76496.762 0 -76496.762 820.76235 3200 0 -76496.762 0 -76496.762 820.77066 3300 0 -76496.762 0 -76496.762 820.78046 3400 0 -76496.762 0 -76496.762 820.78097 3500 0 -76496.762 0 -76496.762 820.77967 3600 0 -76496.762 0 -76496.762 820.76792 3685 0 -76496.762 0 -76496.762 820.77863 Loop time of 72.6426 on 32 procs for 3685 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76358.7736983 -76496.7622725 -76496.7622725 Force two-norm initial, final = 61.2004 9.54509e-05 Force max component initial, final = 5.42858 1.98463e-05 Final line search alpha, max atom move = 1 1.98463e-05 Iterations, force evaluations = 3685 16898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.961 | 59.747 | 66.596 | 105.4 | 82.25 Neigh | 0.0033092 | 0.0073191 | 0.0088661 | 2.1 | 0.01 Comm | 4.1738 | 10.338 | 24.87 | 221.3 | 14.23 Output | 0.0034897 | 0.0035766 | 0.0038271 | 0.1 | 0.00 Modify | 0.022394 | 0.035866 | 0.058752 | 5.5 | 0.05 Other | | 2.51 | | | 3.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.75 ave 2940 max 1558 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.6 ave 39722 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090419 Ave neighs/atom = 126.206 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3685 0 -76496.762 0 -76496.762 820.77863 3687 0 -76496.762 0 -76496.762 820.77929 Loop time of 0.0350238 on 32 procs for 2 steps with 8640 atoms 58.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7622725 -76496.7622725 -76496.7622725 Force two-norm initial, final = 9.54509e-05 7.04139e-05 Force max component initial, final = 1.98463e-05 2.23631e-05 Final line search alpha, max atom move = 1 2.23631e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012893 | 0.018241 | 0.020568 | 1.9 | 52.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012426 | 0.0033328 | 0.0079982 | 3.9 | 9.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.1764e-05 | 2.0742e-05 | 0.1 | 0.03 Other | | 0.01344 | | | 38.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2505.5 ave 2932 max 1553 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3687 0 -76496.762 0 -76496.762 820.77929 152119.73 3700 0 -76496.97 0 -76496.97 7.6947855 152165.35 3800 0 -76496.972 0 -76496.972 1.4176721 152165.12 3900 0 -76496.972 0 -76496.972 -0.49626073 152165.33 4000 0 -76496.973 0 -76496.973 -0.090612067 152165.42 4100 0 -76496.973 0 -76496.973 -0.49129591 152165.47 4200 0 -76496.973 0 -76496.973 -0.060490316 152165.58 4300 0 -76496.973 0 -76496.973 -0.16538733 152165.63 4400 0 -76496.973 0 -76496.973 1.9753967 152165.59 4500 0 -76496.973 0 -76496.973 0.086056131 152165.64 4600 0 -76496.974 0 -76496.974 0.29292017 152165.91 4700 0 -76496.974 0 -76496.974 0.54277018 152166 4800 0 -76496.974 0 -76496.974 -1.6805947 152166.07 4900 0 -76496.974 0 -76496.974 0.39468566 152166 5000 0 -76496.974 0 -76496.974 0.4079739 152166 5100 0 -76496.974 0 -76496.974 1.9706166 152165.93 5200 0 -76496.974 0 -76496.974 0.47102149 152166.01 5300 0 -76496.974 0 -76496.974 2.4707026 152165.84 5400 0 -76496.974 0 -76496.974 1.985378 152165.97 5500 0 -76496.974 0 -76496.974 -0.42791155 152166.11 5600 0 -76496.974 0 -76496.974 -0.18391747 152166.1 5700 0 -76496.974 0 -76496.974 -0.16130561 152166.11 5800 0 -76496.975 0 -76496.975 0.070982716 152166.23 5900 0 -76496.975 0 -76496.975 0.027266866 152166.23 6000 0 -76496.975 0 -76496.975 1.0142732 152166.18 6100 0 -76496.975 0 -76496.975 1.1849929 152166.17 6200 0 -76496.975 0 -76496.975 2.1869697 152166.11 6300 0 -76496.975 0 -76496.975 0.72233201 152166.21 6400 0 -76496.975 0 -76496.975 -0.59862986 152166.3 6500 0 -76496.975 0 -76496.975 -3.0440846 152166.38 6600 0 -76496.975 0 -76496.975 -0.011993761 152166.28 6700 0 -76496.975 0 -76496.975 -0.15605782 152166.28 6800 0 -76496.975 0 -76496.975 -1.6763968 152166.38 6900 0 -76496.975 0 -76496.975 -0.29322969 152166.31 7000 0 -76496.975 0 -76496.975 2.054572 152166.21 7100 0 -76496.975 0 -76496.975 0.23068717 152166.3 7200 0 -76496.975 0 -76496.975 -1.9052652 152166.65 7300 0 -76496.976 0 -76496.976 -0.18149113 152166.92 7400 0 -76496.976 0 -76496.976 0.1217807 152166.86 7500 0 -76496.976 0 -76496.976 -1.8693264 152166.95 7600 0 -76496.976 0 -76496.976 -0.032526124 152166.81 7700 0 -76496.976 0 -76496.976 1.4274772 152166.73 7800 0 -76496.976 0 -76496.976 2.395232 152166.65 7900 0 -76496.976 0 -76496.976 0.28159556 152166.75 8000 0 -76496.976 0 -76496.976 -1.7343653 152166.85 8100 0 -76496.976 0 -76496.976 0.75486203 152166.71 8200 0 -76496.976 0 -76496.976 0.35151808 152166.66 8300 0 -76496.976 0 -76496.976 0.059702674 152166.72 8400 0 -76496.976 0 -76496.976 -0.10129224 152166.75 8500 0 -76496.976 0 -76496.976 -0.023855602 152166.74 8600 0 -76496.976 0 -76496.976 0.065490463 152166.73 8700 0 -76496.976 0 -76496.976 -0.15989644 152166.74 8800 0 -76496.976 0 -76496.976 -2.1677771 152166.81 8900 0 -76496.976 0 -76496.976 0.029048896 152166.69 9000 0 -76496.976 0 -76496.976 -0.020493469 152166.69 9100 0 -76496.976 0 -76496.976 0.075438982 152166.68 9200 0 -76496.976 0 -76496.976 1.0757677 152166.63 9300 0 -76496.976 0 -76496.976 0.84658423 152166.62 9400 0 -76496.976 0 -76496.976 0.080539632 152166.67 9500 0 -76496.976 0 -76496.976 -0.0091522962 152166.67 9600 0 -76496.976 0 -76496.976 0.21621708 152166.66 9700 0 -76496.976 0 -76496.976 0.37744147 152166.65 9800 0 -76496.976 0 -76496.976 0.0030683428 152166.67 9900 0 -76496.976 0 -76496.976 -0.44268468 152166.69 10000 0 -76496.976 0 -76496.976 -1.7552924 152166.74 10100 0 -76496.976 0 -76496.976 0.0055610465 152166.64 10200 0 -76496.976 0 -76496.976 0.26840999 152166.63 10300 0 -76496.976 0 -76496.976 0.034481989 152166.65 10400 0 -76496.976 0 -76496.976 -0.088641737 152166.65 10500 0 -76496.976 0 -76496.976 -0.20410449 152166.66 10600 0 -76496.976 0 -76496.976 3.3450464 152166.46 10700 0 -76496.976 0 -76496.976 -0.15870416 152166.63 10800 0 -76496.976 0 -76496.976 -0.022752901 152166.62 10900 0 -76496.976 0 -76496.976 0.21656547 152166.61 11000 0 -76496.976 0 -76496.976 0.0043568043 152166.62 11100 0 -76496.976 0 -76496.976 -0.0090767223 152166.62 11200 0 -76496.976 0 -76496.976 -0.0017799343 152166.62 11300 0 -76496.976 0 -76496.976 -0.0069597688 152166.64 11400 0 -76496.976 0 -76496.976 -0.0046280682 152166.64 11500 0 -76496.976 0 -76496.976 -0.0048363473 152166.64 11600 0 -76496.976 0 -76496.976 -0.0087404358 152166.64 11700 0 -76496.976 0 -76496.976 0.018953242 152166.64 11800 0 -76496.976 0 -76496.976 -0.034735315 152166.64 11900 0 -76496.976 0 -76496.976 -0.044401298 152166.64 12000 0 -76496.976 0 -76496.976 -0.0012591051 152166.64 12100 0 -76496.976 0 -76496.976 -0.010551209 152166.64 12200 0 -76496.976 0 -76496.976 -0.0062297341 152166.64 12300 0 -76496.976 0 -76496.976 -0.026587212 152166.64 12400 0 -76496.976 0 -76496.976 -0.0038424581 152166.64 12500 0 -76496.976 0 -76496.976 0.0078262564 152166.64 12600 0 -76496.976 0 -76496.976 -0.016644885 152166.64 12700 0 -76496.976 0 -76496.976 0.0039289221 152166.64 12800 0 -76496.976 0 -76496.976 0.025233953 152166.64 12900 0 -76496.976 0 -76496.976 -0.067128151 152166.64 13000 0 -76496.976 0 -76496.976 -0.0029220986 152166.64 13100 0 -76496.976 0 -76496.976 0.60959451 152166.6 13200 0 -76496.976 0 -76496.976 -0.008836159 152166.64 13300 0 -76496.976 0 -76496.976 0.02345254 152166.64 13400 0 -76496.976 0 -76496.976 -0.098230963 152166.64 13500 0 -76496.976 0 -76496.976 -0.010217459 152166.64 13600 0 -76496.976 0 -76496.976 -0.02021548 152166.64 13700 0 -76496.976 0 -76496.976 0.28199045 152166.62 13800 0 -76496.976 0 -76496.976 0.0015931896 152166.64 13900 0 -76496.976 0 -76496.976 -0.011652069 152166.64 14000 0 -76496.976 0 -76496.976 -0.01068747 152166.64 14100 0 -76496.976 0 -76496.976 -0.034417412 152166.64 14200 0 -76496.976 0 -76496.976 -0.0029879489 152166.64 14300 0 -76496.976 0 -76496.976 -0.0012948785 152166.64 14400 0 -76496.976 0 -76496.976 0.085849237 152166.63 14500 0 -76496.976 0 -76496.976 -0.036061512 152166.64 14600 0 -76496.976 0 -76496.976 -0.057859737 152166.64 14700 0 -76496.976 0 -76496.976 0.012299364 152166.64 14800 0 -76496.976 0 -76496.976 -0.001403198 152166.64 14900 0 -76496.976 0 -76496.976 -0.064212451 152166.64 15000 0 -76496.976 0 -76496.976 0.034734581 152166.64 15100 0 -76496.976 0 -76496.976 0.00071755264 152166.64 15200 0 -76496.976 0 -76496.976 -0.08293416 152166.64 15300 0 -76496.976 0 -76496.976 0.066057285 152166.63 15400 0 -76496.976 0 -76496.976 -0.0020450309 152166.64 15500 0 -76496.976 0 -76496.976 -0.0034469671 152166.64 15600 0 -76496.976 0 -76496.976 -0.0095987367 152166.64 15700 0 -76496.976 0 -76496.976 -0.037214537 152166.64 15800 0 -76496.976 0 -76496.976 -0.01276255 152166.64 15900 0 -76496.976 0 -76496.976 0.014442466 152166.64 16000 0 -76496.976 0 -76496.976 -0.0036427343 152166.64 16060 0 -76496.976 0 -76496.976 0.060632402 152166.63 Loop time of 182.667 on 32 procs for 12373 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7622725 -76496.9762435 -76496.9762435 Force two-norm initial, final = 354.316 0.0105023 Force max component initial, final = 338.492 0.00737998 Final line search alpha, max atom move = 0.00015562 1.14847e-06 Iterations, force evaluations = 12373 36305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 131.65 | 143.43 | 116.3 | 72.07 Neigh | 8.0655 | 17.609 | 21.061 | 103.6 | 9.64 Comm | 10.799 | 23.913 | 56.258 | 324.8 | 13.09 Output | 0.012483 | 0.013043 | 0.013588 | 0.4 | 0.01 Modify | 0.047654 | 0.080203 | 0.14252 | 9.9 | 0.04 Other | | 9.4 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.25 ave 2940 max 1548 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 9798 Dangerous builds = 7465 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16060 0 -76496.976 0 -76496.976 0.060632402 152166.63 16100 0 -76496.976 0 -76496.976 -0.00074645617 152166.64 16200 0 -76496.976 0 -76496.976 0.0032003967 152166.64 16300 0 -76496.976 0 -76496.976 0.0059157438 152166.64 16400 0 -76496.976 0 -76496.976 0.02007383 152166.64 16500 0 -76496.976 0 -76496.976 0.0016160193 152166.64 16600 0 -76496.976 0 -76496.976 -0.0023612069 152166.64 16700 0 -76496.976 0 -76496.976 -0.017346466 152166.64 16800 0 -76496.976 0 -76496.976 -0.0097385703 152166.64 16900 0 -76496.976 0 -76496.976 0.059264562 152166.63 17000 0 -76496.976 0 -76496.976 -0.12189142 152166.64 17100 0 -76496.976 0 -76496.976 -0.000821428 152166.64 17200 0 -76496.976 0 -76496.976 0.077634872 152166.63 17300 0 -76496.976 0 -76496.976 -0.039692465 152166.64 17400 0 -76496.976 0 -76496.976 -0.050897327 152166.64 17499 0 -76496.976 0 -76496.976 -0.028913083 152166.64 Loop time of 18.2322 on 32 procs for 1439 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.9762435 -76496.9762467 -76496.9762467 Force two-norm initial, final = 0.0104998 0.00517498 Force max component initial, final = 0.0073787 0.0043539 Final line search alpha, max atom move = 0.000292058 1.27159e-06 Iterations, force evaluations = 1439 3721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 13.385 | 14.667 | 40.3 | 73.41 Neigh | 0.61636 | 1.3438 | 1.6071 | 28.6 | 7.37 Comm | 1.0902 | 2.4349 | 5.7336 | 103.5 | 13.36 Output | 0.0013578 | 0.0013975 | 0.0014703 | 0.1 | 0.01 Modify | 0.0049238 | 0.0083068 | 0.015493 | 3.3 | 0.05 Other | | 1.059 | | | 5.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.25 ave 2940 max 1548 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 748 Dangerous builds = 492 print "GAMMA: $a $b ${ener}" GAMMA: 1 8 -76496.9762466555 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 9*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 0.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-9y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76346.549 0 -76346.549 1206.7236 100 0 -76469.359 0 -76469.359 -2878.9314 200 0 -76491.941 0 -76491.941 -3946.0791 300 0 -76494.502 0 -76494.502 -2958.408 400 0 -76495.304 0 -76495.304 -2381.3996 500 0 -76497.012 0 -76497.012 149.94527 600 0 -76497.107 0 -76497.107 508.03255 700 0 -76497.17 0 -76497.17 620.57861 800 0 -76497.181 0 -76497.181 646.99831 900 0 -76497.192 0 -76497.192 675.49419 1000 0 -76497.212 0 -76497.212 734.16515 1100 0 -76497.215 0 -76497.215 746.5008 1200 0 -76497.219 0 -76497.219 763.17942 1300 0 -76497.222 0 -76497.222 784.35095 1400 0 -76497.223 0 -76497.223 789.37792 1500 0 -76497.224 0 -76497.224 808.52449 1600 0 -76497.224 0 -76497.224 812.50906 1700 0 -76497.225 0 -76497.225 819.54897 1800 0 -76497.225 0 -76497.225 819.11963 1900 0 -76497.225 0 -76497.225 818.63122 2000 0 -76497.225 0 -76497.225 817.51575 2100 0 -76497.225 0 -76497.225 817.40935 2200 0 -76497.225 0 -76497.225 817.08543 2300 0 -76497.225 0 -76497.225 816.71895 2400 0 -76497.225 0 -76497.225 816.60813 2500 0 -76497.225 0 -76497.225 816.32927 2600 0 -76497.225 0 -76497.225 816.22796 2700 0 -76497.225 0 -76497.225 816.213 2800 0 -76497.225 0 -76497.225 816.1808 2900 0 -76497.225 0 -76497.225 816.19453 3000 0 -76497.225 0 -76497.225 816.16588 3100 0 -76497.225 0 -76497.225 816.16807 3200 0 -76497.225 0 -76497.225 816.17173 3300 0 -76497.225 0 -76497.225 816.1744 3335 0 -76497.225 0 -76497.225 816.18037 Loop time of 54.8732 on 32 procs for 3335 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76346.5489261 -76497.2246761 -76497.2246761 Force two-norm initial, final = 77.4309 9.60078e-05 Force max component initial, final = 6.799 1.34213e-05 Final line search alpha, max atom move = 1 1.34213e-05 Iterations, force evaluations = 3335 12758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.265 | 45.04 | 50.256 | 91.4 | 82.08 Neigh | 0.0024972 | 0.005472 | 0.0067039 | 1.9 | 0.01 Comm | 3.2016 | 7.8699 | 18.97 | 190.7 | 14.34 Output | 0.0031617 | 0.003281 | 0.003521 | 0.1 | 0.01 Modify | 0.016246 | 0.026883 | 0.048245 | 5.3 | 0.05 Other | | 1.928 | | | 3.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2524.75 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.6 ave 39724 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090418 Ave neighs/atom = 126.206 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3335 0 -76497.225 0 -76497.225 816.18037 3337 0 -76497.225 0 -76497.225 816.17877 Loop time of 0.0346067 on 32 procs for 2 steps with 8640 atoms 59.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2246761 -76497.2246761 -76497.2246761 Force two-norm initial, final = 9.60078e-05 4.34935e-05 Force max component initial, final = 1.34213e-05 4.96749e-06 Final line search alpha, max atom move = 1 4.96749e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012918 | 0.018282 | 0.020793 | 1.9 | 52.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001214 | 0.003465 | 0.0080967 | 3.8 | 10.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.1265e-05 | 2.2411e-05 | 0.1 | 0.03 Other | | 0.01285 | | | 37.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2493.38 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3337 0 -76497.225 0 -76497.225 816.17877 152119.73 3400 0 -76497.433 0 -76497.433 15.347797 152165.1 3500 0 -76497.434 0 -76497.434 -2.0422421 152165.37 3600 0 -76497.434 0 -76497.434 5.2306916 152164.96 3700 0 -76497.434 0 -76497.434 1.504409 152165.12 3800 0 -76497.435 0 -76497.435 -1.7445093 152165.51 3900 0 -76497.435 0 -76497.435 0.14457236 152165.3 4000 0 -76497.435 0 -76497.435 -5.3966486 152165.57 4100 0 -76497.435 0 -76497.435 2.255951 152165.31 4200 0 -76497.435 0 -76497.435 0.81960936 152165.47 4300 0 -76497.435 0 -76497.435 1.5419044 152165.31 4400 0 -76497.435 0 -76497.435 0.25811057 152165.45 4500 0 -76497.435 0 -76497.435 0.10178234 152165.49 4600 0 -76497.435 0 -76497.435 0.21448836 152165.49 4700 0 -76497.435 0 -76497.435 5.6903491 152165.21 4800 0 -76497.435 0 -76497.435 0.73241817 152165.86 4900 0 -76497.436 0 -76497.436 0.067177814 152165.78 5000 0 -76497.436 0 -76497.436 0.88813838 152165.74 5100 0 -76497.436 0 -76497.436 -1.6239596 152165.9 5200 0 -76497.436 0 -76497.436 1.6366301 152165.75 5300 0 -76497.436 0 -76497.436 0.37562479 152165.82 5400 0 -76497.436 0 -76497.436 -0.08300617 152165.84 5500 0 -76497.436 0 -76497.436 -0.052196566 152165.85 5600 0 -76497.436 0 -76497.436 -0.49947262 152165.88 5700 0 -76497.436 0 -76497.436 0.03218838 152165.85 5800 0 -76497.436 0 -76497.436 -0.014960511 152165.85 5900 0 -76497.436 0 -76497.436 -0.25391298 152165.87 6000 0 -76497.436 0 -76497.436 0.29095727 152165.87 6100 0 -76497.436 0 -76497.436 -0.110193 152165.89 6200 0 -76497.436 0 -76497.436 -0.020885771 152165.88 6300 0 -76497.436 0 -76497.436 -0.016702492 152165.88 6400 0 -76497.436 0 -76497.436 -0.48042242 152165.91 6500 0 -76497.436 0 -76497.436 0.050469774 152165.88 6600 0 -76497.436 0 -76497.436 0.061766381 152165.88 6700 0 -76497.436 0 -76497.436 0.052998304 152165.88 6800 0 -76497.436 0 -76497.436 0.013416081 152165.88 6900 0 -76497.436 0 -76497.436 -1.2717997 152165.95 7000 0 -76497.436 0 -76497.436 0.26071575 152165.87 7100 0 -76497.436 0 -76497.436 0.090044343 152165.88 7200 0 -76497.436 0 -76497.436 -0.00081734762 152165.88 7300 0 -76497.436 0 -76497.436 0.64428476 152165.88 7400 0 -76497.436 0 -76497.436 0.12972754 152165.88 7500 0 -76497.436 0 -76497.436 -0.074295229 152165.89 7600 0 -76497.436 0 -76497.436 0.15714686 152165.88 7700 0 -76497.436 0 -76497.436 -0.16587957 152165.89 7800 0 -76497.436 0 -76497.436 0.17001232 152165.88 7900 0 -76497.436 0 -76497.436 0.13644463 152165.88 8000 0 -76497.436 0 -76497.436 -0.011155248 152165.89 8100 0 -76497.436 0 -76497.436 -0.017664304 152165.89 8200 0 -76497.436 0 -76497.436 -0.49264671 152165.91 8300 0 -76497.436 0 -76497.436 -0.021609251 152165.88 8400 0 -76497.436 0 -76497.436 -0.37508155 152165.9 8500 0 -76497.436 0 -76497.436 -0.10400368 152165.89 8600 0 -76497.436 0 -76497.436 0.03473958 152165.88 8700 0 -76497.436 0 -76497.436 -0.017229773 152165.89 8800 0 -76497.436 0 -76497.436 -0.22893089 152165.89 8900 0 -76497.436 0 -76497.436 0.009712197 152165.88 9000 0 -76497.436 0 -76497.436 -0.67433187 152165.93 9100 0 -76497.436 0 -76497.436 -0.14199547 152165.88 9200 0 -76497.436 0 -76497.436 0.16153593 152165.87 9300 0 -76497.436 0 -76497.436 0.044465708 152165.88 9400 0 -76497.436 0 -76497.436 -0.17936917 152165.89 9500 0 -76497.436 0 -76497.436 0.17596859 152165.87 9600 0 -76497.436 0 -76497.436 -0.10419094 152165.89 9700 0 -76497.436 0 -76497.436 -0.18749353 152165.89 9800 0 -76497.436 0 -76497.436 0.051753639 152165.88 9900 0 -76497.436 0 -76497.436 -0.048923658 152165.88 10000 0 -76497.436 0 -76497.436 -0.1413093 152165.89 10100 0 -76497.436 0 -76497.436 -0.038924975 152165.88 10200 0 -76497.436 0 -76497.436 -0.14075679 152165.86 10222 0 -76497.436 0 -76497.436 -0.045876723 152165.87 Loop time of 110.602 on 32 procs for 6885 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.2246761 -76497.4362435 -76497.4362435 Force two-norm initial, final = 353.476 0.0104978 Force max component initial, final = 337.511 0.00951002 Final line search alpha, max atom move = 0.000132891 1.2638e-06 Iterations, force evaluations = 6885 21783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.062 | 79.125 | 85.885 | 87.3 | 71.54 Neigh | 5.254 | 11.374 | 13.629 | 83.8 | 10.28 Comm | 6.6362 | 14.423 | 33.815 | 250.6 | 13.04 Output | 0.0068293 | 0.006952 | 0.0074584 | 0.1 | 0.01 Modify | 0.028548 | 0.047426 | 0.082457 | 7.0 | 0.04 Other | | 5.625 | | | 5.09 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2491.12 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 6338 Dangerous builds = 4865 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10222 0 -76497.436 0 -76497.436 -0.045876723 152165.87 10300 0 -76497.436 0 -76497.436 0.017385785 152165.87 10400 0 -76497.436 0 -76497.436 0.098418868 152165.86 10500 0 -76497.436 0 -76497.436 0.088011357 152165.86 10600 0 -76497.436 0 -76497.436 -0.013251006 152165.87 10700 0 -76497.436 0 -76497.436 0.0038292716 152165.87 10800 0 -76497.436 0 -76497.436 0.00039331345 152165.87 10900 0 -76497.436 0 -76497.436 0.082980944 152165.86 11000 0 -76497.436 0 -76497.436 0.018465129 152165.87 11100 0 -76497.436 0 -76497.436 0.0026964128 152165.87 11200 0 -76497.436 0 -76497.436 -0.034836365 152165.87 11300 0 -76497.436 0 -76497.436 -0.00081334416 152165.87 11400 0 -76497.436 0 -76497.436 -0.0026878336 152165.87 11500 0 -76497.436 0 -76497.436 0.032442457 152165.87 11600 0 -76497.436 0 -76497.436 0.00036469655 152165.87 11700 0 -76497.436 0 -76497.436 -0.037286702 152165.87 11800 0 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0 -76497.436 -0.076916697 152165.87 13700 0 -76497.436 0 -76497.436 0.0078115121 152165.87 13800 0 -76497.436 0 -76497.436 -0.005013257 152165.87 13900 0 -76497.436 0 -76497.436 -0.13133311 152165.88 14000 0 -76497.436 0 -76497.436 -0.082083373 152165.88 14100 0 -76497.436 0 -76497.436 0.33327713 152165.85 14200 0 -76497.436 0 -76497.436 -0.057983731 152165.87 14300 0 -76497.436 0 -76497.436 -0.076068518 152165.87 14400 0 -76497.436 0 -76497.436 -0.047434791 152165.87 14500 0 -76497.436 0 -76497.436 0.041579592 152165.87 14600 0 -76497.436 0 -76497.436 0.099393779 152165.87 14700 0 -76497.436 0 -76497.436 0.0061502838 152165.87 14800 0 -76497.436 0 -76497.436 -0.093584621 152165.88 14900 0 -76497.436 0 -76497.436 0.00024091859 152165.87 15000 0 -76497.436 0 -76497.436 0.033891556 152165.87 15100 0 -76497.436 0 -76497.436 0.050738831 152165.87 15200 0 -76497.436 0 -76497.436 0.029074486 152165.87 15300 0 -76497.436 0 -76497.436 -0.0031405432 152165.87 15400 0 -76497.436 0 -76497.436 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-0.02545756 152165.87 24600 0 -76497.436 0 -76497.436 -0.0099455673 152165.87 24700 0 -76497.436 0 -76497.436 0.034889435 152165.87 24800 0 -76497.436 0 -76497.436 0.022436653 152165.87 24900 0 -76497.436 0 -76497.436 0.0018262865 152165.87 25000 0 -76497.436 0 -76497.436 -0.21979779 152165.88 25100 0 -76497.436 0 -76497.436 0.02234739 152165.87 25200 0 -76497.436 0 -76497.436 -0.034862476 152165.87 25300 0 -76497.436 0 -76497.436 0.010108208 152165.87 25400 0 -76497.436 0 -76497.436 0.025813942 152165.87 25500 0 -76497.436 0 -76497.436 0.031871284 152165.87 25600 0 -76497.436 0 -76497.436 -0.073901769 152165.87 25700 0 -76497.436 0 -76497.436 0.00014684067 152165.87 25800 0 -76497.436 0 -76497.436 0.00044545386 152165.87 25900 0 -76497.436 0 -76497.436 -0.0010903453 152165.87 26000 0 -76497.436 0 -76497.436 -0.00037065743 152165.87 26100 0 -76497.436 0 -76497.436 -0.062304988 152165.87 26200 0 -76497.436 0 -76497.436 -0.0053761048 152165.87 26300 0 -76497.436 0 -76497.436 0.0044518596 152165.87 26400 0 -76497.436 0 -76497.436 -0.1381929 152165.88 26500 0 -76497.436 0 -76497.436 -0.0015527635 152165.87 26600 0 -76497.436 0 -76497.436 -0.0053066969 152165.87 26700 0 -76497.436 0 -76497.436 -0.0021028879 152165.87 26800 0 -76497.436 0 -76497.436 0.016772141 152165.87 26900 0 -76497.436 0 -76497.436 -0.07666198 152165.87 27000 0 -76497.436 0 -76497.436 0.0083711197 152165.87 27100 0 -76497.436 0 -76497.436 0.016131466 152165.87 27200 0 -76497.436 0 -76497.436 -0.013568953 152165.87 27300 0 -76497.436 0 -76497.436 0.021953248 152165.87 27400 0 -76497.436 0 -76497.436 -0.19853898 152165.88 27500 0 -76497.436 0 -76497.436 0.0031110883 152165.87 27600 0 -76497.436 0 -76497.436 -0.0011471821 152165.87 27700 0 -76497.436 0 -76497.436 0.0079992115 152165.87 27800 0 -76497.436 0 -76497.436 -0.12787038 152165.88 27900 0 -76497.436 0 -76497.436 0.0014290091 152165.87 28000 0 -76497.436 0 -76497.436 -0.017958371 152165.87 28100 0 -76497.436 0 -76497.436 0.0039501724 152165.87 28200 0 -76497.436 0 -76497.436 0.20585496 152165.86 28300 0 -76497.436 0 -76497.436 -0.0001157381 152165.87 28400 0 -76497.436 0 -76497.436 0.0033326633 152165.87 28500 0 -76497.436 0 -76497.436 -0.01288163 152165.87 28600 0 -76497.436 0 -76497.436 0.010732098 152165.87 28700 0 -76497.436 0 -76497.436 -0.001905723 152165.87 28800 0 -76497.436 0 -76497.436 -0.11127305 152165.88 28900 0 -76497.436 0 -76497.436 0.00051203195 152165.87 29000 0 -76497.436 0 -76497.436 -0.028217202 152165.87 29100 0 -76497.436 0 -76497.436 -0.012313301 152165.87 29200 0 -76497.436 0 -76497.436 -0.0032441543 152165.87 29285 0 -76497.436 0 -76497.436 0.00027794281 152165.87 Loop time of 232.504 on 32 procs for 19063 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4362435 -76497.4362465 -76497.4362465 Force two-norm initial, final = 0.0104982 9.02523e-05 Force max component initial, final = 0.00950839 3.52527e-05 Final line search alpha, max atom move = 1 3.52527e-05 Iterations, force evaluations = 19063 48183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.57 | 172.87 | 189.73 | 147.3 | 74.35 Neigh | 7.2411 | 15.679 | 18.782 | 98.4 | 6.74 Comm | 13.541 | 31.128 | 73.122 | 370.6 | 13.39 Output | 0.01882 | 0.020377 | 0.037978 | 3.2 | 0.01 Modify | 0.064225 | 0.10477 | 0.18493 | 10.6 | 0.05 Other | | 12.7 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2491.12 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 8736 Dangerous builds = 5603 print "GAMMA: $a $b ${ener}" GAMMA: 1 9 -76497.4362464694 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 10*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-10y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76331.165 0 -76331.165 1656.4607 100 0 -76473.803 0 -76473.803 -3068.027 200 0 -76494.121 0 -76494.121 -3446.5039 300 0 -76495.996 0 -76495.996 -2214.343 400 0 -76497.467 0 -76497.467 264.84361 500 0 -76497.563 0 -76497.563 494.87562 600 0 -76497.591 0 -76497.591 510.97784 700 0 -76497.606 0 -76497.606 553.639 800 0 -76497.614 0 -76497.614 575.89485 900 0 -76497.621 0 -76497.621 597.83722 1000 0 -76497.646 0 -76497.646 796.58192 1100 0 -76497.647 0 -76497.647 797.00754 1200 0 -76497.647 0 -76497.647 795.22383 1300 0 -76497.648 0 -76497.648 800.40739 1400 0 -76497.648 0 -76497.648 802.59083 1500 0 -76497.648 0 -76497.648 802.23018 1600 0 -76497.648 0 -76497.648 802.56731 1700 0 -76497.648 0 -76497.648 803.08991 1800 0 -76497.648 0 -76497.648 803.93258 1900 0 -76497.648 0 -76497.648 804.45049 2000 0 -76497.648 0 -76497.648 804.63561 2100 0 -76497.648 0 -76497.648 804.82866 2200 0 -76497.648 0 -76497.648 805.09175 2300 0 -76497.648 0 -76497.648 804.91697 2400 0 -76497.648 0 -76497.648 805.71478 2500 0 -76497.648 0 -76497.648 805.69047 2600 0 -76497.648 0 -76497.648 806.12375 2700 0 -76497.648 0 -76497.648 806.25569 2800 0 -76497.648 0 -76497.648 806.08382 2900 0 -76497.648 0 -76497.648 806.12192 3000 0 -76497.648 0 -76497.648 806.1331 3100 0 -76497.648 0 -76497.648 806.10088 3200 0 -76497.648 0 -76497.648 806.10647 3300 0 -76497.648 0 -76497.648 806.13128 3400 0 -76497.648 0 -76497.648 806.12145 3500 0 -76497.648 0 -76497.648 806.11586 3600 0 -76497.648 0 -76497.648 806.12828 3700 0 -76497.648 0 -76497.648 806.11003 3800 0 -76497.648 0 -76497.648 806.10158 3900 0 -76497.648 0 -76497.648 806.10573 4000 0 -76497.648 0 -76497.648 806.09072 4100 0 -76497.648 0 -76497.648 806.10236 4200 0 -76497.648 0 -76497.648 806.1015 4300 0 -76497.648 0 -76497.648 806.12056 4400 0 -76497.648 0 -76497.648 806.095 4500 0 -76497.648 0 -76497.648 806.09884 4593 0 -76497.648 0 -76497.648 806.09725 Loop time of 97.9931 on 32 procs for 4593 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76331.1645448 -76497.6478799 -76497.6478799 Force two-norm initial, final = 92.9383 7.75862e-05 Force max component initial, final = 8.1563 1.15751e-05 Final line search alpha, max atom move = 1 1.15751e-05 Iterations, force evaluations = 4593 22841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.622 | 80.587 | 89.79 | 122.7 | 82.24 Neigh | 0.0024781 | 0.0054643 | 0.0066903 | 1.9 | 0.01 Comm | 5.7249 | 14.001 | 34.051 | 258.2 | 14.29 Output | 0.0044639 | 0.0045567 | 0.0048406 | 0.1 | 0.00 Modify | 0.02911 | 0.046882 | 0.074225 | 5.4 | 0.05 Other | | 3.348 | | | 3.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2524.75 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34071 ave 39730 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090272 Ave neighs/atom = 126.189 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4593 0 -76497.648 0 -76497.648 806.09725 4600 0 -76497.648 0 -76497.648 806.09372 4700 0 -76497.648 0 -76497.648 806.09876 4789 0 -76497.648 0 -76497.648 806.09387 Loop time of 2.26714 on 32 procs for 196 steps with 8640 atoms 75.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6478799 -76497.6478801 -76497.6478801 Force two-norm initial, final = 7.75862e-05 9.70648e-05 Force max component initial, final = 1.15751e-05 3.44146e-05 Final line search alpha, max atom move = 1 3.44146e-05 Iterations, force evaluations = 196 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.7657 | 1.9577 | 17.9 | 77.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12045 | 0.29975 | 0.74046 | 39.1 | 13.22 Output | 0.00019979 | 0.00021093 | 0.00022793 | 0.0 | 0.01 Modify | 0.00065541 | 0.00099991 | 0.0014243 | 0.7 | 0.04 Other | | 0.2004 | | | 8.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2503 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39752 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4789 0 -76497.648 0 -76497.648 806.09387 152119.73 4800 0 -76497.853 0 -76497.853 2.0966584 152164.52 4900 0 -76497.855 0 -76497.855 -1.3032434 152164.62 5000 0 -76497.856 0 -76497.856 4.1047196 152164.58 5100 0 -76497.856 0 -76497.856 -0.63133071 152164.91 5200 0 -76497.856 0 -76497.856 0.99388444 152164.84 5300 0 -76497.856 0 -76497.856 -1.2341463 152164.98 5400 0 -76497.856 0 -76497.856 -0.079106233 152164.91 5500 0 -76497.856 0 -76497.856 0.93138702 152164.98 5600 0 -76497.856 0 -76497.856 -0.57965848 152165.1 5700 0 -76497.856 0 -76497.856 -0.75509567 152165.28 5800 0 -76497.856 0 -76497.856 -3.7979726 152165.52 5900 0 -76497.856 0 -76497.856 0.17428064 152165.33 6000 0 -76497.856 0 -76497.856 0.71909218 152165.32 6100 0 -76497.856 0 -76497.856 -0.41928027 152165.39 6200 0 -76497.856 0 -76497.856 1.806655 152165.28 6300 0 -76497.856 0 -76497.856 0.60644971 152165.35 6400 0 -76497.856 0 -76497.856 -0.94932463 152165.43 6500 0 -76497.856 0 -76497.856 -0.21660371 152165.35 6600 0 -76497.856 0 -76497.856 -0.16750305 152165.19 6700 0 -76497.857 0 -76497.857 0.036739913 152165.07 6800 0 -76497.857 0 -76497.857 2.2924136 152164.95 6900 0 -76497.857 0 -76497.857 -1.2067784 152165.4 7000 0 -76497.857 0 -76497.857 0.62925163 152165.46 7100 0 -76497.857 0 -76497.857 3.6355066 152165.34 7200 0 -76497.857 0 -76497.857 -1.0325589 152165.5 7300 0 -76497.857 0 -76497.857 0.066374577 152165.43 7400 0 -76497.857 0 -76497.857 0.055626334 152165.37 7500 0 -76497.857 0 -76497.857 -0.048105107 152165.41 7600 0 -76497.857 0 -76497.857 0.025830373 152165.41 7700 0 -76497.857 0 -76497.857 0.0076519845 152165.41 7800 0 -76497.857 0 -76497.857 -0.0024061277 152165.41 7900 0 -76497.857 0 -76497.857 -0.17817874 152165.41 8000 0 -76497.857 0 -76497.857 0.0014682848 152165.39 8100 0 -76497.857 0 -76497.857 -0.0088991423 152165.39 8200 0 -76497.857 0 -76497.857 0.048896705 152165.39 8300 0 -76497.857 0 -76497.857 -0.0092050728 152165.42 8400 0 -76497.857 0 -76497.857 -0.012576365 152165.42 8500 0 -76497.857 0 -76497.857 -0.024519037 152165.42 8600 0 -76497.857 0 -76497.857 -0.011578105 152165.42 8700 0 -76497.857 0 -76497.857 -0.0080768404 152165.42 8800 0 -76497.857 0 -76497.857 -0.013360013 152165.42 8900 0 -76497.857 0 -76497.857 -0.024647128 152165.42 9000 0 -76497.857 0 -76497.857 -0.017438914 152165.41 9100 0 -76497.857 0 -76497.857 -0.033767762 152165.42 9200 0 -76497.857 0 -76497.857 -0.026841062 152165.42 9300 0 -76497.857 0 -76497.857 -0.035163426 152165.42 9400 0 -76497.857 0 -76497.857 -0.018348837 152165.43 9500 0 -76497.857 0 -76497.857 -0.014624261 152165.43 9600 0 -76497.857 0 -76497.857 -0.018466766 152165.43 9700 0 -76497.857 0 -76497.857 -0.05371781 152165.43 9800 0 -76497.857 0 -76497.857 -0.048673593 152165.42 9900 0 -76497.857 0 -76497.857 -0.035515331 152165.41 10000 0 -76497.857 0 -76497.857 -0.074316264 152165.41 10100 0 -76497.857 0 -76497.857 0.17727353 152165.4 10200 0 -76497.857 0 -76497.857 0.0040576126 152165.41 10300 0 -76497.857 0 -76497.857 0.012053747 152165.41 10400 0 -76497.857 0 -76497.857 0.016131587 152165.41 10500 0 -76497.857 0 -76497.857 -0.0023243948 152165.41 10600 0 -76497.857 0 -76497.857 -0.0036566572 152165.41 10700 0 -76497.857 0 -76497.857 -0.014042444 152165.41 10800 0 -76497.857 0 -76497.857 0.0092462827 152165.41 10900 0 -76497.857 0 -76497.857 -0.0027038942 152165.41 11000 0 -76497.857 0 -76497.857 -0.060329199 152165.41 11100 0 -76497.857 0 -76497.857 -0.0059184033 152165.41 11200 0 -76497.857 0 -76497.857 -0.00042523114 152165.4 11300 0 -76497.857 0 -76497.857 -0.0078229682 152165.41 11400 0 -76497.857 0 -76497.857 0.0016235382 152165.41 11500 0 -76497.857 0 -76497.857 0.0023696681 152165.41 11600 0 -76497.857 0 -76497.857 0.0043820774 152165.41 11700 0 -76497.857 0 -76497.857 -0.00099376338 152165.41 11800 0 -76497.857 0 -76497.857 0.0092097247 152165.41 11900 0 -76497.857 0 -76497.857 0.0097507611 152165.41 12000 0 -76497.857 0 -76497.857 0.01856726 152165.41 12065 0 -76497.857 0 -76497.857 0.0001391813 152165.41 Loop time of 67.1607 on 32 procs for 7276 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6478801 -76497.8569404 -76497.8569404 Force two-norm initial, final = 351.712 8.64023e-05 Force max component initial, final = 335.418 2.08208e-05 Final line search alpha, max atom move = 0.899547 1.87293e-05 Iterations, force evaluations = 7276 14556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.514 | 51.774 | 57.063 | 89.1 | 77.09 Neigh | 1.0632 | 2.3098 | 2.7632 | 37.9 | 3.44 Comm | 3.801 | 9.0049 | 21.618 | 208.5 | 13.41 Output | 0.0071647 | 0.0072771 | 0.0077519 | 0.1 | 0.01 Modify | 0.019762 | 0.02942 | 0.045003 | 3.9 | 0.04 Other | | 4.035 | | | 6.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2501.88 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39747 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 1286 Dangerous builds = 830 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12065 0 -76497.857 0 -76497.857 0.0001391813 152165.41 12100 0 -76497.857 0 -76497.857 0.028989619 152165.4 12200 0 -76497.857 0 -76497.857 0.0019788406 152165.41 12252 0 -76497.857 0 -76497.857 -0.00017320439 152165.41 Loop time of 1.69359 on 32 procs for 187 steps with 8640 atoms 77.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8569404 -76497.8569405 -76497.8569405 Force two-norm initial, final = 8.64001e-05 8.22459e-05 Force max component initial, final = 2.08208e-05 3.88092e-05 Final line search alpha, max atom move = 0.499857 1.93991e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94756 | 1.3192 | 1.4678 | 15.6 | 77.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089085 | 0.22581 | 0.54669 | 33.5 | 13.33 Output | 0.00018072 | 0.00019259 | 0.00020504 | 0.0 | 0.01 Modify | 0.00050998 | 0.00082161 | 0.001349 | 0.8 | 0.05 Other | | 0.1475 | | | 8.71 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2501.88 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 1 10 -76497.8569405105 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 11*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-11y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76313.399 0 -76313.399 2055.4933 100 0 -76474.033 0 -76474.033 -2890.5767 200 0 -76493.83 0 -76493.83 -3852.2833 300 0 -76495.808 0 -76495.808 -2923.9831 400 0 -76497.689 0 -76497.689 -334.30992 500 0 -76497.884 0 -76497.884 155.72586 600 0 -76497.929 0 -76497.929 213.40395 700 0 -76497.943 0 -76497.943 247.82099 800 0 -76498.002 0 -76498.002 475.57302 900 0 -76498.016 0 -76498.016 503.9224 1000 0 -76498.04 0 -76498.04 727.94897 1100 0 -76498.041 0 -76498.041 789.05509 1200 0 -76498.041 0 -76498.041 801.49525 1300 0 -76498.041 0 -76498.041 800.70256 1400 0 -76498.041 0 -76498.041 800.89943 1448 0 -76498.041 0 -76498.041 800.87221 Loop time of 18.7097 on 32 procs for 1448 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76313.3994817 -76498.0411881 -76498.0411881 Force two-norm initial, final = 106.393 9.96079e-05 Force max component initial, final = 9.69343 2.25497e-05 Final line search alpha, max atom move = 1 2.25497e-05 Iterations, force evaluations = 1448 4319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 15.257 | 17.076 | 53.1 | 81.54 Neigh | 0.0024831 | 0.0054695 | 0.0067499 | 1.9 | 0.03 Comm | 1.1053 | 2.7104 | 6.3628 | 107.5 | 14.49 Output | 0.0013092 | 0.0013533 | 0.0015078 | 0.1 | 0.01 Modify | 0.0055187 | 0.009091 | 0.015181 | 2.5 | 0.05 Other | | 0.7267 | | | 3.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34073.1 ave 39696 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090338 Ave neighs/atom = 126.197 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1448 0 -76498.041 0 -76498.041 800.87221 1449 0 -76498.041 0 -76498.041 800.87216 Loop time of 0.0269772 on 32 procs for 1 steps with 8640 atoms 47.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0411881 -76498.0411881 -76498.0411881 Force two-norm initial, final = 9.96079e-05 6.96891e-05 Force max component initial, final = 2.25497e-05 1.82256e-05 Final line search alpha, max atom move = 1 1.82256e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007966 | 0.011275 | 0.01287 | 1.5 | 41.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007751 | 0.0021526 | 0.0049479 | 2.9 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.9737e-06 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01354 | | | 50.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.75 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39751 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1449 0 -76498.041 0 -76498.041 800.87216 152119.73 1500 0 -76498.248 0 -76498.248 -0.25221989 152163.71 1600 0 -76498.248 0 -76498.248 0.97216079 152163.98 1700 0 -76498.248 0 -76498.248 -1.8006322 152164.07 1800 0 -76498.248 0 -76498.248 2.5580422 152163.91 1900 0 -76498.248 0 -76498.248 1.6366129 152163.93 2000 0 -76498.248 0 -76498.248 -5.0027202 152164.3 2100 0 -76498.249 0 -76498.249 0.29306161 152164.04 2200 0 -76498.249 0 -76498.249 0.77529591 152164.03 2300 0 -76498.249 0 -76498.249 0.012902916 152164.09 2400 0 -76498.249 0 -76498.249 -0.063207028 152164.18 2500 0 -76498.249 0 -76498.249 1.7104672 152164.08 2600 0 -76498.249 0 -76498.249 -0.098129811 152164.19 2700 0 -76498.249 0 -76498.249 -0.078235358 152164.2 2800 0 -76498.249 0 -76498.249 0.023284139 152164.28 2900 0 -76498.249 0 -76498.249 0.31015143 152164.26 3000 0 -76498.249 0 -76498.249 -0.12053924 152164.31 3100 0 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0.0094712332 152164.45 25200 0 -76498.249 0 -76498.249 -0.003919724 152164.45 25300 0 -76498.249 0 -76498.249 -0.083644683 152164.46 25400 0 -76498.249 0 -76498.249 -0.21528702 152164.46 25500 0 -76498.249 0 -76498.249 0.065332626 152164.45 25600 0 -76498.249 0 -76498.249 0.0028421547 152164.45 25700 0 -76498.249 0 -76498.249 -0.098195305 152164.46 25800 0 -76498.249 0 -76498.249 0.01912663 152164.45 25900 0 -76498.249 0 -76498.249 0.081304037 152164.45 25975 0 -76498.249 0 -76498.249 -4.5697582e-06 152164.45 Loop time of 316.621 on 32 procs for 24526 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0411881 -76498.2493368 -76498.2493368 Force two-norm initial, final = 350.669 9.88011e-05 Force max component initial, final = 334.227 1.45971e-05 Final line search alpha, max atom move = 1 1.45971e-05 Iterations, force evaluations = 24526 64546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.4 | 232.6 | 254.83 | 162.5 | 73.46 Neigh | 11.313 | 24.602 | 29.584 | 123.7 | 7.77 Comm | 18.144 | 42.142 | 97.538 | 419.5 | 13.31 Output | 0.030558 | 0.03098 | 0.032634 | 0.2 | 0.01 Modify | 0.086412 | 0.12991 | 0.18134 | 7.0 | 0.04 Other | | 17.12 | | | 5.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516.75 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 13688 Dangerous builds = 9562 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25975 0 -76498.249 0 -76498.249 -4.5697582e-06 152164.45 26000 0 -76498.249 0 -76498.249 -0.0017952993 152164.45 26100 0 -76498.249 0 -76498.249 0.021040033 152164.45 26200 0 -76498.249 0 -76498.249 0.019826576 152164.45 26300 0 -76498.249 0 -76498.249 0.014550209 152164.45 26400 0 -76498.249 0 -76498.249 -0.36849292 152164.47 26500 0 -76498.249 0 -76498.249 -0.020102728 152164.45 26600 0 -76498.249 0 -76498.249 0.0098162882 152164.45 26700 0 -76498.249 0 -76498.249 -0.00095211596 152164.45 26800 0 -76498.249 0 -76498.249 -0.00011385246 152164.45 Loop time of 9.11738 on 32 procs for 825 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2493368 -76498.2493369 -76498.2493369 Force two-norm initial, final = 9.88031e-05 8.35992e-05 Force max component initial, final = 1.46125e-05 1.85251e-05 Final line search alpha, max atom move = 1 1.85251e-05 Iterations, force evaluations = 825 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2172 | 6.7921 | 7.4563 | 29.3 | 74.50 Neigh | 0.26445 | 0.57559 | 0.69225 | 18.9 | 6.31 Comm | 0.51544 | 1.211 | 2.8374 | 73.0 | 13.28 Output | 0.00077176 | 0.00080314 | 0.00086403 | 0.1 | 0.01 Modify | 0.0025759 | 0.0037452 | 0.0052118 | 1.1 | 0.04 Other | | 0.5342 | | | 5.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516.75 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 320 Dangerous builds = 215 print "GAMMA: $a $b ${ener}" GAMMA: 1 11 -76498.2493369225 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 12*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-12y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76294.055 0 -76294.055 2356.4638 100 0 -76477.379 0 -76477.379 -3038.9602 200 0 -76494.477 0 -76494.477 -3933.8374 300 0 -76496.895 0 -76496.895 -2393.0029 400 0 -76497.978 0 -76497.978 -553.10066 500 0 -76498.139 0 -76498.139 -240.73737 600 0 -76498.228 0 -76498.228 -97.966839 700 0 -76498.368 0 -76498.368 372.84545 800 0 -76498.397 0 -76498.397 659.0483 900 0 -76498.398 0 -76498.398 692.45754 1000 0 -76498.398 0 -76498.398 698.42367 1100 0 -76498.399 0 -76498.399 702.12493 1200 0 -76498.399 0 -76498.399 714.01528 1300 0 -76498.4 0 -76498.4 735.89166 1400 0 -76498.4 0 -76498.4 744.79625 1500 0 -76498.4 0 -76498.4 779.33138 1600 0 -76498.4 0 -76498.4 777.84708 1700 0 -76498.4 0 -76498.4 781.27482 1800 0 -76498.4 0 -76498.4 787.15622 1900 0 -76498.4 0 -76498.4 788.49742 2000 0 -76498.4 0 -76498.4 789.65281 2100 0 -76498.4 0 -76498.4 795.91061 2200 0 -76498.4 0 -76498.4 795.57363 2300 0 -76498.4 0 -76498.4 794.42846 2400 0 -76498.4 0 -76498.4 794.47863 2500 0 -76498.4 0 -76498.4 794.50738 2600 0 -76498.4 0 -76498.4 794.52879 2700 0 -76498.4 0 -76498.4 794.62652 2720 0 -76498.4 0 -76498.4 794.61639 Loop time of 47.6657 on 32 procs for 2720 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76294.0550388 -76498.4003073 -76498.4003073 Force two-norm initial, final = 117.932 9.17889e-05 Force max component initial, final = 11.0619 2.12217e-05 Final line search alpha, max atom move = 1 2.12217e-05 Iterations, force evaluations = 2720 11104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.047 | 39.158 | 43.707 | 84.9 | 82.15 Neigh | 0.00249 | 0.0054745 | 0.0066969 | 1.9 | 0.01 Comm | 2.7057 | 6.8102 | 16.461 | 177.4 | 14.29 Output | 0.0026298 | 0.0026996 | 0.0028722 | 0.1 | 0.01 Modify | 0.014237 | 0.022414 | 0.03885 | 4.3 | 0.05 Other | | 1.667 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34073.5 ave 39707 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090352 Ave neighs/atom = 126.198 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2720 0 -76498.4 0 -76498.4 794.61639 2800 0 -76498.4 0 -76498.4 794.61129 2879 0 -76498.4 0 -76498.4 794.61897 Loop time of 1.51989 on 32 procs for 159 steps with 8640 atoms 77.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.4003073 -76498.4003075 -76498.4003075 Force two-norm initial, final = 9.17889e-05 8.26546e-05 Force max component initial, final = 2.12217e-05 2.79258e-05 Final line search alpha, max atom move = 1 2.79258e-05 Iterations, force evaluations = 159 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8762 | 1.2101 | 1.3416 | 14.7 | 79.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08237 | 0.20664 | 0.50374 | 32.0 | 13.60 Output | 8.6069e-05 | 9.4958e-05 | 0.00010395 | 0.0 | 0.01 Modify | 0.00044537 | 0.00068476 | 0.00097322 | 0.6 | 0.05 Other | | 0.1023 | | | 6.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34074.8 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2879 0 -76498.4 0 -76498.4 794.61897 152119.73 2900 0 -76498.603 0 -76498.603 -8.0727524 152164.17 3000 0 -76498.605 0 -76498.605 2.0296751 152164.08 3100 0 -76498.606 0 -76498.606 0.69405315 152163.99 3200 0 -76498.606 0 -76498.606 -0.80310772 152164.14 3300 0 -76498.606 0 -76498.606 0.37089746 152164.1 3400 0 -76498.606 0 -76498.606 -7.3632664 152164.55 3500 0 -76498.606 0 -76498.606 -0.034636526 152164.41 3600 0 -76498.606 0 -76498.606 -0.20695415 152164.43 3700 0 -76498.606 0 -76498.606 1.3926195 152164.33 3800 0 -76498.607 0 -76498.607 -0.51165029 152164.45 3900 0 -76498.607 0 -76498.607 0.17686348 152164.42 4000 0 -76498.607 0 -76498.607 0.51230289 152164.45 4100 0 -76498.607 0 -76498.607 0.037122443 152164.47 4200 0 -76498.607 0 -76498.607 -0.017223146 152164.51 4300 0 -76498.607 0 -76498.607 1.3583526 152164.43 4400 0 -76498.607 0 -76498.607 -1.2531184 152164.69 4500 0 -76498.607 0 -76498.607 0.0056423825 152165.08 4600 0 -76498.607 0 -76498.607 1.8939827 152165.07 4700 0 -76498.607 0 -76498.607 -0.0016126984 152165.07 4800 0 -76498.607 0 -76498.607 -1.2116148 152165.14 4900 0 -76498.607 0 -76498.607 -0.073389648 152164.76 5000 0 -76498.607 0 -76498.607 -1.2519582 152164.85 5100 0 -76498.607 0 -76498.607 0.3188635 152164.76 5200 0 -76498.607 0 -76498.607 0.20411304 152164.75 5300 0 -76498.607 0 -76498.607 0.051495579 152164.78 5400 0 -76498.607 0 -76498.607 -0.087621176 152164.79 5500 0 -76498.607 0 -76498.607 -0.035632146 152164.78 5600 0 -76498.607 0 -76498.607 -0.53504858 152164.82 5700 0 -76498.607 0 -76498.607 -0.030735872 152164.78 5800 0 -76498.607 0 -76498.607 0.17080285 152164.78 5900 0 -76498.607 0 -76498.607 0.21004573 152164.77 5947 0 -76455.905 0 -76455.905 -400.63483 152164.78 Loop time of 54.6503 on 32 procs for 3068 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.4003075 -76498.6071051 -76455.9046431 Force two-norm initial, final = 349.46 67.4866 Force max component initial, final = 332.836 46.9321 Final line search alpha, max atom move = 0.00012207 0.00572902 Iterations, force evaluations = 3068 10539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.299 | 38.378 | 41.542 | 55.6 | 70.22 Neigh | 2.917 | 6.3439 | 7.5841 | 62.8 | 11.61 Comm | 3.2101 | 7.0954 | 16.211 | 167.1 | 12.98 Output | 0.0029583 | 0.0030593 | 0.0032809 | 0.1 | 0.01 Modify | 0.014295 | 0.022179 | 0.034752 | 3.4 | 0.04 Other | | 2.808 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.75 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34059.6 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089906 Ave neighs/atom = 126.147 Neighbor list builds = 3528 Dangerous builds = 2861 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5947 0 -76498.607 0 -76498.607 -0.03987288 152164.78 6000 0 -76498.607 0 -76498.607 0.032890186 152164.78 6100 0 -76498.607 0 -76498.607 0.59525514 152164.75 6200 0 -76498.607 0 -76498.607 -0.11101351 152164.78 6300 0 -76498.607 0 -76498.607 0.033517749 152164.78 6400 0 -76498.607 0 -76498.607 -0.3053218 152164.79 6500 0 -76498.607 0 -76498.607 0.24646228 152164.76 6600 0 -76498.607 0 -76498.607 -0.0080411683 152164.78 6700 0 -76498.607 0 -76498.607 -0.17560481 152164.8 6800 0 -76498.607 0 -76498.607 -0.011009939 152164.78 6900 0 -76498.607 0 -76498.607 -0.086136952 152164.79 7000 0 -76498.607 0 -76498.607 -0.024164578 152164.78 7100 0 -76498.607 0 -76498.607 0.086159686 152164.78 7200 0 -76498.607 0 -76498.607 0.062511848 152164.78 7300 0 -76498.607 0 -76498.607 0.058632439 152164.78 7400 0 -76498.607 0 -76498.607 0.0032137359 152164.78 7500 0 -76498.607 0 -76498.607 0.039370829 152164.77 7600 0 -76498.607 0 -76498.607 -0.37594008 152164.8 7700 0 -76498.607 0 -76498.607 -0.0050430036 152164.78 7800 0 -76498.607 0 -76498.607 0.022758256 152164.78 7900 0 -76498.607 0 -76498.607 0.00015583639 152164.78 8000 0 -76498.607 0 -76498.607 -0.0066890379 152164.78 8100 0 -76498.607 0 -76498.607 -0.63644882 152164.82 8200 0 -76498.607 0 -76498.607 -0.0026701787 152164.78 8300 0 -76498.607 0 -76498.607 -0.020054855 152164.78 8400 0 -76498.607 0 -76498.607 0.00065998858 152164.78 8500 0 -76498.607 0 -76498.607 -0.030318798 152164.78 8600 0 -76498.607 0 -76498.607 -0.61522176 152164.82 8700 0 -76498.607 0 -76498.607 0.021544067 152164.78 8800 0 -76498.607 0 -76498.607 0.24156562 152164.77 8900 0 -76498.607 0 -76498.607 -0.25666799 152164.79 9000 0 -76498.607 0 -76498.607 -1.7541371 152164.88 9100 0 -76498.607 0 -76498.607 0.039136521 152164.78 9200 0 -76498.607 0 -76498.607 -0.044237034 152164.78 9300 0 -76498.607 0 -76498.607 0.044381343 152164.78 9400 0 -76498.607 0 -76498.607 0.0039716719 152164.78 9500 0 -76498.607 0 -76498.607 0.18760949 152164.77 9600 0 -76498.607 0 -76498.607 2.6509501 152164.64 9700 0 -76498.607 0 -76498.607 -0.22601718 152164.8 9800 0 -76498.607 0 -76498.607 0.26688315 152164.77 9900 0 -76498.607 0 -76498.607 -0.015053491 152164.78 10000 0 -76498.607 0 -76498.607 -0.18247461 152164.79 10100 0 -76498.607 0 -76498.607 -0.013792956 152164.78 10200 0 -76498.607 0 -76498.607 -0.091926324 152164.79 10300 0 -76498.607 0 -76498.607 -0.0042300297 152164.78 10400 0 -76498.607 0 -76498.607 0.025522214 152164.78 10500 0 -76498.607 0 -76498.607 0.11373866 152164.78 10600 0 -76498.607 0 -76498.607 0.1307788 152164.77 10700 0 -76498.607 0 -76498.607 0.0051025384 152164.78 10800 0 -76498.607 0 -76498.607 0.00092090682 152164.78 10900 0 -76498.607 0 -76498.607 0.011195623 152164.78 11000 0 -76498.607 0 -76498.607 0.07204245 152164.78 11100 0 -76498.607 0 -76498.607 0.62865048 152164.75 11200 0 -76498.607 0 -76498.607 0.052733055 152164.78 11300 0 -76498.607 0 -76498.607 0.0071075883 152164.79 11400 0 -76498.607 0 -76498.607 -0.15025248 152164.79 11500 0 -76498.607 0 -76498.607 -0.0033928952 152164.79 11600 0 -76498.607 0 -76498.607 0.10400578 152164.78 11700 0 -76498.607 0 -76498.607 -0.091542259 152164.79 11800 0 -76498.607 0 -76498.607 0.059935343 152164.78 11900 0 -76498.607 0 -76498.607 -0.0062146427 152164.79 12000 0 -76498.607 0 -76498.607 -0.0048137442 152164.79 12100 0 -76498.607 0 -76498.607 0.019501965 152164.78 12200 0 -76498.607 0 -76498.607 0.024465572 152164.78 12300 0 -76498.607 0 -76498.607 -0.004678491 152164.79 12400 0 -76498.607 0 -76498.607 0.11518685 152164.78 12500 0 -76498.607 0 -76498.607 0.0010546522 152164.79 12600 0 -76498.607 0 -76498.607 -0.00044626899 152164.79 12700 0 -76498.607 0 -76498.607 -0.011937111 152164.79 12800 0 -76498.607 0 -76498.607 0.14574885 152164.78 12900 0 -76498.607 0 -76498.607 0.051527991 152164.78 13000 0 -76498.607 0 -76498.607 -0.0043211557 152164.79 13100 0 -76498.607 0 -76498.607 0.055860211 152164.78 13200 0 -76498.607 0 -76498.607 0.0071197458 152164.79 13300 0 -76498.607 0 -76498.607 -0.00021544061 152164.79 13400 0 -76498.607 0 -76498.607 0.0070376634 152164.79 13500 0 -76498.607 0 -76498.607 0.25544494 152164.77 13600 0 -76498.607 0 -76498.607 -0.073983974 152164.79 13700 0 -76498.607 0 -76498.607 0.0073036878 152164.79 13800 0 -76498.607 0 -76498.607 0.0239765 152164.78 13900 0 -76498.607 0 -76498.607 0.004446889 152164.79 14000 0 -76498.607 0 -76498.607 -0.015169486 152164.79 14100 0 -76498.607 0 -76498.607 -0.015339403 152164.79 14200 0 -76498.607 0 -76498.607 0.11160402 152164.78 14300 0 -76498.607 0 -76498.607 -0.00056967193 152164.79 14400 0 -76498.607 0 -76498.607 0.015053664 152164.79 14500 0 -76498.607 0 -76498.607 0.0034725478 152164.79 14600 0 -76498.607 0 -76498.607 0.0096559699 152164.79 14700 0 -76498.607 0 -76498.607 -0.97828936 152164.85 14800 0 -76498.607 0 -76498.607 -0.0030157442 152164.79 14900 0 -76498.607 0 -76498.607 -0.31282812 152164.8 15000 0 -76498.607 0 -76498.607 0.018836322 152164.79 15100 0 -76498.607 0 -76498.607 -0.05789986 152164.79 15200 0 -76498.607 0 -76498.607 0.0022294497 152164.79 15300 0 -76498.607 0 -76498.607 0.0074151115 152164.79 15400 0 -76498.607 0 -76498.607 -0.031076516 152164.79 15500 0 -76498.607 0 -76498.607 -0.031489719 152164.79 15600 0 -76498.607 0 -76498.607 0.076129271 152164.78 15700 0 -76498.607 0 -76498.607 0.17420831 152164.78 15800 0 -76498.607 0 -76498.607 -0.0025583928 152164.79 15900 0 -76498.607 0 -76498.607 0.016668703 152164.79 16000 0 -76498.607 0 -76498.607 -0.0016887077 152164.79 16100 0 -76498.607 0 -76498.607 2.3008093e-05 152164.79 16200 0 -76498.607 0 -76498.607 -0.041339009 152164.79 16300 0 -76498.607 0 -76498.607 -0.00026240816 152164.79 16400 0 -76498.607 0 -76498.607 -0.028631917 152164.79 16500 0 -76498.607 0 -76498.607 0.063154133 152164.78 16600 0 -76498.607 0 -76498.607 -0.0037698762 152164.79 16700 0 -76498.607 0 -76498.607 -0.0063694288 152164.79 16800 0 -76498.607 0 -76498.607 0.0061636219 152164.79 16900 0 -76498.607 0 -76498.607 -0.0045239171 152164.79 17000 0 -76498.607 0 -76498.607 -0.03829776 152164.79 17100 0 -76498.607 0 -76498.607 0.029047873 152164.79 17200 0 -76498.607 0 -76498.607 0.01929527 152164.79 17288 0 -76498.607 0 -76498.607 -0.00012028678 152164.79 Loop time of 155.887 on 32 procs for 11341 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.6071051 -76498.607188 -76498.607188 Force two-norm initial, final = 0.00716819 8.821e-05 Force max component initial, final = 0.00491122 1.82893e-05 Final line search alpha, max atom move = 1 1.82893e-05 Iterations, force evaluations = 11341 31603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.636 | 113.82 | 124.48 | 110.4 | 73.01 Neigh | 5.9342 | 12.91 | 15.437 | 89.6 | 8.28 Comm | 8.987 | 20.74 | 47.566 | 289.6 | 13.30 Output | 0.01113 | 0.011353 | 0.012162 | 0.2 | 0.01 Modify | 0.04178 | 0.064524 | 0.095309 | 5.2 | 0.04 Other | | 8.342 | | | 5.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 7182 Dangerous builds = 5020 print "GAMMA: $a $b ${ener}" GAMMA: 1 12 -76498.6071879819 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 13*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-13y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76273.936 0 -76273.936 2589.4868 100 0 -76480.87 0 -76480.87 -3243.126 200 0 -76495.141 0 -76495.141 -3985.0521 300 0 -76497.905 0 -76497.905 -1496.7141 400 0 -76498.035 0 -76498.035 -1238.2245 500 0 -76498.213 0 -76498.213 -933.84018 600 0 -76498.423 0 -76498.423 -553.59471 700 0 -76498.638 0 -76498.638 7.8419742 800 0 -76498.708 0 -76498.708 520.29527 900 0 -76498.716 0 -76498.716 530.8794 1000 0 -76498.718 0 -76498.718 567.52841 1100 0 -76498.721 0 -76498.721 640.58834 1200 0 -76498.721 0 -76498.721 654.34963 1300 0 -76498.723 0 -76498.723 723.95411 1400 0 -76498.723 0 -76498.723 730.82245 1500 0 -76498.723 0 -76498.723 734.23981 1600 0 -76498.723 0 -76498.723 738.26834 1700 0 -76498.723 0 -76498.723 801.22191 1800 0 -76498.723 0 -76498.723 796.96758 1900 0 -76498.723 0 -76498.723 796.25138 2000 0 -76498.723 0 -76498.723 791.39066 2100 0 -76498.723 0 -76498.723 791.31385 2200 0 -76498.723 0 -76498.723 791.22598 2300 0 -76498.723 0 -76498.723 791.13701 2400 0 -76498.723 0 -76498.723 791.10064 2500 0 -76498.723 0 -76498.723 791.07897 2600 0 -76498.723 0 -76498.723 791.08103 2700 0 -76498.723 0 -76498.723 791.08626 2798 0 -76498.723 0 -76498.723 791.09033 Loop time of 41.2858 on 32 procs for 2798 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76273.9356635 -76498.7233394 -76498.7233394 Force two-norm initial, final = 127.841 9.90686e-05 Force max component initial, final = 12.2837 1.32992e-05 Final line search alpha, max atom move = 1 1.32992e-05 Iterations, force evaluations = 2798 9617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.295 | 33.894 | 37.826 | 79.2 | 82.10 Neigh | 0.0016501 | 0.0036532 | 0.0044968 | 1.5 | 0.01 Comm | 2.3474 | 5.879 | 14.097 | 164.6 | 14.24 Output | 0.0087581 | 0.0093784 | 0.010042 | 0.6 | 0.02 Modify | 0.012421 | 0.02019 | 0.036639 | 4.6 | 0.05 Other | | 1.479 | | | 3.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 4 8 12 Neighs: 34053 ave 39724 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089696 Ave neighs/atom = 126.122 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2798 0 -76498.723 0 -76498.723 791.09033 2799 0 -76498.723 0 -76498.723 791.09388 Loop time of 0.0258083 on 32 procs for 1 steps with 8640 atoms 55.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.7233394 -76498.7233394 -76498.7233394 Force two-norm initial, final = 9.90686e-05 9.06273e-05 Force max component initial, final = 1.32992e-05 1.05654e-05 Final line search alpha, max atom move = 1 1.05654e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079739 | 0.011262 | 0.012856 | 1.5 | 43.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075006 | 0.002144 | 0.0049312 | 2.9 | 8.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.6294e-06 | 1.4305e-05 | 0.1 | 0.03 Other | | 0.0124 | | | 48.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2553.88 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2799 0 -76498.723 0 -76498.723 791.09388 152119.73 2800 0 -76498.898 0 -76498.898 -985.52156 152219.39 2900 0 -76498.927 0 -76498.927 10.463632 152163.55 3000 0 -76498.927 0 -76498.927 -8.3199351 152164.66 3100 0 -76498.928 0 -76498.928 -0.36304221 152163.81 3200 0 -76498.928 0 -76498.928 1.1603161 152163.98 3300 0 -76498.928 0 -76498.928 -0.089429053 152164.02 3400 0 -76498.928 0 -76498.928 0.52347415 152164.02 3500 0 -76498.928 0 -76498.928 5.4498076 152163.79 3600 0 -76498.928 0 -76498.928 -0.073956931 152164.09 3700 0 -76498.929 0 -76498.929 0.20228633 152164.32 3800 0 -76498.929 0 -76498.929 0.24478757 152164.35 3900 0 -76498.929 0 -76498.929 0.11250436 152164.39 4000 0 -76498.929 0 -76498.929 -0.04614187 152164.46 4100 0 -76498.929 0 -76498.929 -0.018605839 152164.47 4200 0 -76498.929 0 -76498.929 -0.46945652 152164.51 4300 0 -76498.929 0 -76498.929 2.4220917 152164.41 4400 0 -76498.929 0 -76498.929 -0.52074068 152164.52 4500 0 -76498.929 0 -76498.929 -0.019094682 152164.5 4600 0 -76498.929 0 -76498.929 -0.084429898 152164.47 4700 0 -76498.929 0 -76498.929 0.61620585 152164.47 4800 0 -76498.929 0 -76498.929 0.34303109 152164.63 4900 0 -76498.929 0 -76498.929 -0.030516855 152164.65 5000 0 -76498.929 0 -76498.929 -0.11410224 152164.64 5100 0 -76498.929 0 -76498.929 -0.25165089 152164.66 5200 0 -76498.929 0 -76498.929 1.2937889 152164.55 5300 0 -76498.929 0 -76498.929 -0.12443988 152164.64 5400 0 -76498.929 0 -76498.929 -0.061540183 152164.63 5500 0 -76498.929 0 -76498.929 0.12033269 152164.61 5600 0 -76498.929 0 -76498.929 -0.010643081 152164.61 5700 0 -76498.929 0 -76498.929 -0.26641001 152164.63 5800 0 -76498.929 0 -76498.929 0.71820181 152164.6 5900 0 -76498.929 0 -76498.929 0.26263503 152164.54 6000 0 -76498.929 0 -76498.929 0.027354769 152164.47 6100 0 -76498.929 0 -76498.929 -0.37759788 152164.5 6200 0 -76498.929 0 -76498.929 -0.57660846 152164.52 6300 0 -76498.929 0 -76498.929 -0.25328766 152164.51 6400 0 -76498.929 0 -76498.929 -0.082840379 152164.5 6500 0 -76498.929 0 -76498.929 0.12019963 152164.49 6600 0 -76498.929 0 -76498.929 -0.40250601 152164.53 6700 0 -76498.929 0 -76498.929 0.0030308023 152164.55 6800 0 -76498.929 0 -76498.929 0.082015419 152164.57 6900 0 -76498.929 0 -76498.929 0.002912415 152164.57 7000 0 -76498.929 0 -76498.929 0.13502907 152164.56 7100 0 -76498.929 0 -76498.929 -0.0095228036 152164.57 7200 0 -76498.929 0 -76498.929 0.15458192 152164.56 7300 0 -76498.929 0 -76498.929 -0.081028908 152164.59 7400 0 -76498.929 0 -76498.929 0.049413486 152164.59 7500 0 -76498.929 0 -76498.929 -0.0312278 152164.59 7600 0 -76498.929 0 -76498.929 -0.014936527 152164.59 7700 0 -76498.929 0 -76498.929 0.012059086 152164.59 7800 0 -76498.929 0 -76498.929 -0.00050129776 152164.59 7900 0 -76498.929 0 -76498.929 -0.10909031 152164.6 8000 0 -76498.929 0 -76498.929 0.0045077252 152164.59 8100 0 -76498.929 0 -76498.929 0.10095194 152164.58 8200 0 -76498.929 0 -76498.929 -0.074384938 152164.59 8300 0 -76498.929 0 -76498.929 0.10802665 152164.58 8400 0 -76498.929 0 -76498.929 -0.21068478 152164.6 8500 0 -76498.929 0 -76498.929 0.0071930019 152164.59 8600 0 -76498.929 0 -76498.929 -0.027983867 152164.59 8700 0 -76498.929 0 -76498.929 0.011712477 152164.59 8800 0 -76498.929 0 -76498.929 -0.71733641 152164.63 8900 0 -76498.929 0 -76498.929 0.058110829 152164.59 9000 0 -76498.929 0 -76498.929 0.0015225795 152164.59 9100 0 -76498.929 0 -76498.929 -0.038086157 152164.59 9200 0 -76498.929 0 -76498.929 0.19650534 152164.58 9300 0 -76498.929 0 -76498.929 -0.072257619 152164.59 9400 0 -76498.929 0 -76498.929 0.030587154 152164.59 9500 0 -76498.929 0 -76498.929 0.012033421 152164.59 9600 0 -76498.929 0 -76498.929 -0.0019150306 152164.59 9700 0 -76498.929 0 -76498.929 -0.039754918 152164.59 9800 0 -76498.929 0 -76498.929 -0.03489181 152164.59 9900 0 -76498.929 0 -76498.929 -0.0077179852 152164.59 10000 0 -76498.929 0 -76498.929 0.029932161 152164.59 10100 0 -76498.929 0 -76498.929 -0.004174073 152164.59 10200 0 -76498.929 0 -76498.929 -0.0019977409 152164.59 10300 0 -76498.929 0 -76498.929 -0.034747762 152164.59 10400 0 -76498.929 0 -76498.929 -0.084733484 152164.59 10500 0 -76498.929 0 -76498.929 0.01355286 152164.59 10600 0 -76498.929 0 -76498.929 0.0065028981 152164.59 10700 0 -76498.929 0 -76498.929 0.08657686 152164.58 10800 0 -76498.929 0 -76498.929 0.18006671 152164.58 10900 0 -76498.929 0 -76498.929 -0.050744588 152164.59 11000 0 -76498.929 0 -76498.929 0.0097644942 152164.59 11100 0 -76498.929 0 -76498.929 -0.051074182 152164.59 11200 0 -76498.929 0 -76498.929 -0.033468091 152164.59 11300 0 -76498.929 0 -76498.929 -0.0084807258 152164.59 11400 0 -76498.929 0 -76498.929 0.053696542 152164.59 11500 0 -76498.929 0 -76498.929 -0.042825126 152164.59 11600 0 -76498.929 0 -76498.929 -0.0014378832 152164.59 11700 0 -76498.929 0 -76498.929 -0.0017484288 152164.59 11800 0 -76498.929 0 -76498.929 -0.019376014 152164.59 11900 0 -76498.929 0 -76498.929 -0.016110582 152164.59 12000 0 -76498.929 0 -76498.929 0.081503307 152164.58 12100 0 -76498.929 0 -76498.929 -0.06898978 152164.59 12200 0 -76498.929 0 -76498.929 -0.026920677 152164.59 12300 0 -76498.929 0 -76498.929 -0.037077162 152164.59 12400 0 -76498.929 0 -76498.929 0.0029025396 152164.59 12500 0 -76498.929 0 -76498.929 -0.027169393 152164.59 12600 0 -76498.929 0 -76498.929 0.13140363 152164.58 12700 0 -76498.929 0 -76498.929 -0.007697838 152164.59 12800 0 -76498.929 0 -76498.929 0.0021542805 152164.59 12900 0 -76498.929 0 -76498.929 -0.067192994 152164.59 13000 0 -76498.929 0 -76498.929 -0.0047205103 152164.59 13100 0 -76498.929 0 -76498.929 -0.00473435 152164.59 13200 0 -76498.929 0 -76498.929 0.0018797363 152164.59 13300 0 -76498.929 0 -76498.929 -0.00094500452 152164.59 13400 0 -76498.929 0 -76498.929 -0.056219034 152164.59 13500 0 -76498.929 0 -76498.929 -0.0098842043 152164.59 13600 0 -76498.929 0 -76498.929 0.008692341 152164.59 13700 0 -76498.929 0 -76498.929 0.0081149061 152164.59 13800 0 -76498.929 0 -76498.929 0.023203236 152164.59 13900 0 -76498.929 0 -76498.929 -0.070788036 152164.59 14000 0 -76498.929 0 -76498.929 -0.0025608048 152164.59 14100 0 -76498.929 0 -76498.929 0.13003325 152164.58 14200 0 -76498.929 0 -76498.929 -0.049919859 152164.59 14300 0 -76498.929 0 -76498.929 -0.00020066423 152164.59 14400 0 -76498.929 0 -76498.929 -0.026997896 152164.59 14500 0 -76498.929 0 -76498.929 -0.0043308583 152164.59 14600 0 -76498.929 0 -76498.929 -0.011317614 152164.59 14700 0 -76498.929 0 -76498.929 -0.99095524 152164.65 14800 0 -76498.929 0 -76498.929 0.15815123 152164.58 14900 0 -76498.929 0 -76498.929 -0.049416127 152164.59 15000 0 -76498.929 0 -76498.929 -0.004712591 152164.59 15100 0 -76498.929 0 -76498.929 -0.16765897 152164.6 15200 0 -76498.929 0 -76498.929 -0.023702938 152164.59 15300 0 -76498.929 0 -76498.929 0.012248209 152164.59 15400 0 -76498.929 0 -76498.929 -0.079734492 152164.59 15500 0 -76498.929 0 -76498.929 -0.029747667 152164.59 15600 0 -76498.929 0 -76498.929 -0.24631198 152164.6 15700 0 -76498.929 0 -76498.929 -0.029880929 152164.59 15800 0 -76498.929 0 -76498.929 0.02302682 152164.59 15900 0 -76498.929 0 -76498.929 0.036645488 152164.59 16000 0 -76498.929 0 -76498.929 -0.69553504 152164.62 16100 0 -76498.929 0 -76498.929 0.020209207 152164.59 16200 0 -76498.929 0 -76498.929 0.044564408 152164.59 16233 0 -76498.929 0 -76498.929 -5.196671e-05 152164.59 Loop time of 182.36 on 32 procs for 13434 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.7233394 -76498.9290389 -76498.9290389 Force two-norm initial, final = 348.498 9.52641e-05 Force max component initial, final = 331.828 2.14387e-05 Final line search alpha, max atom move = 1 2.14387e-05 Iterations, force evaluations = 13434 37062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.15 | 133.3 | 145.85 | 119.9 | 73.10 Neigh | 6.8136 | 14.825 | 17.699 | 96.1 | 8.13 Comm | 10.519 | 24.331 | 55.508 | 313.2 | 13.34 Output | 0.013151 | 0.013458 | 0.014343 | 0.2 | 0.01 Modify | 0.048892 | 0.078175 | 0.12511 | 6.7 | 0.04 Other | | 9.81 | | | 5.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 8236 Dangerous builds = 5782 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16233 0 -76498.929 0 -76498.929 -5.196671e-05 152164.59 16300 0 -76498.929 0 -76498.929 -0.0023611513 152164.59 16400 0 -76498.929 0 -76498.929 -0.050224458 152164.59 16500 0 -76498.929 0 -76498.929 0.034264085 152164.59 16592 0 -76498.929 0 -76498.929 -0.00011463439 152164.59 Loop time of 4.44066 on 32 procs for 359 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.9290389 -76498.9290389 -76498.9290389 Force two-norm initial, final = 9.52612e-05 9.28493e-05 Force max component initial, final = 2.1426e-05 2.16875e-05 Final line search alpha, max atom move = 1 2.16875e-05 Iterations, force evaluations = 359 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5674 | 3.3263 | 3.6511 | 20.4 | 74.91 Neigh | 0.1255 | 0.27324 | 0.32631 | 13.1 | 6.15 Comm | 0.2507 | 0.59313 | 1.382 | 50.8 | 13.36 Output | 0.00028586 | 0.00029831 | 0.00031877 | 0.0 | 0.01 Modify | 0.0012391 | 0.0019648 | 0.003175 | 1.1 | 0.04 Other | | 0.2458 | | | 5.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 152 Dangerous builds = 97 print "GAMMA: $a $b ${ener}" GAMMA: 1 13 -76498.9290388742 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 14*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-14y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76253.563 0 -76253.563 2852.1667 100 0 -76485.114 0 -76485.114 -3494.4078 200 0 -76495.222 0 -76495.222 -4114.5808 300 0 -76497.941 0 -76497.941 -2049.794 400 0 -76498.412 0 -76498.412 -1249.3507 500 0 -76498.61 0 -76498.61 -965.46182 600 0 -76498.98 0 -76498.98 224.57953 700 0 -76498.989 0 -76498.989 299.63999 800 0 -76498.995 0 -76498.995 394.76104 900 0 -76499.001 0 -76499.001 439.93437 1000 0 -76499.006 0 -76499.006 548.83059 1100 0 -76499.008 0 -76499.008 598.58564 1200 0 -76499.009 0 -76499.009 660.26642 1300 0 -76499.009 0 -76499.009 677.11549 1400 0 -76499.01 0 -76499.01 697.22926 1500 0 -76499.01 0 -76499.01 828.98377 1600 0 -76499.01 0 -76499.01 823.42944 1700 0 -76499.01 0 -76499.01 817.73446 1800 0 -76499.01 0 -76499.01 812.56979 1900 0 -76499.01 0 -76499.01 808.34127 2000 0 -76499.01 0 -76499.01 806.50247 2100 0 -76499.01 0 -76499.01 803.04427 2200 0 -76499.01 0 -76499.01 799.32399 2300 0 -76499.01 0 -76499.01 796.53433 2400 0 -76499.01 0 -76499.01 793.25773 2500 0 -76499.01 0 -76499.01 787.60398 2600 0 -76499.01 0 -76499.01 787.60496 2700 0 -76499.01 0 -76499.01 787.59798 2800 0 -76499.01 0 -76499.01 787.55229 2900 0 -76499.01 0 -76499.01 787.58847 3000 0 -76499.01 0 -76499.01 787.58764 3009 0 -76499.01 0 -76499.01 787.59018 Loop time of 51.6375 on 32 procs for 3009 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76253.5633026 -76499.0103793 -76499.0103793 Force two-norm initial, final = 137.591 9.57541e-05 Force max component initial, final = 13.822 1.66155e-05 Final line search alpha, max atom move = 1 1.66155e-05 Iterations, force evaluations = 3009 12009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.416 | 42.353 | 47.155 | 88.1 | 82.02 Neigh | 0.0016708 | 0.0036738 | 0.004494 | 1.5 | 0.01 Comm | 3.0586 | 7.4084 | 17.698 | 183.7 | 14.35 Output | 0.00299 | 0.0030738 | 0.0032468 | 0.1 | 0.01 Modify | 0.015388 | 0.024568 | 0.041755 | 4.2 | 0.05 Other | | 1.845 | | | 3.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34049.2 ave 39717 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089576 Ave neighs/atom = 126.108 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3009 0 -76499.01 0 -76499.01 787.59018 3010 0 -76499.01 0 -76499.01 787.58968 Loop time of 0.025679 on 32 procs for 1 steps with 8640 atoms 53.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.0103793 -76499.0103793 -76499.0103793 Force two-norm initial, final = 9.57541e-05 9.36585e-05 Force max component initial, final = 1.66155e-05 2.05109e-05 Final line search alpha, max atom move = 1 2.05109e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080101 | 0.011295 | 0.012936 | 1.5 | 43.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074816 | 0.0021653 | 0.0049088 | 2.9 | 8.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.8173e-06 | 1.0014e-05 | 0.1 | 0.03 Other | | 0.01221 | | | 47.56 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3010 0 -76499.01 0 -76499.01 787.58968 152119.73 3100 0 -76499.213 0 -76499.213 -0.43203944 152163.74 3200 0 -76499.213 0 -76499.213 3.1853081 152163.51 3300 0 -76499.214 0 -76499.214 1.5788395 152163.56 3400 0 -76499.214 0 -76499.214 5.8718597 152163.4 3500 0 -76499.214 0 -76499.214 0.90196289 152163.74 3600 0 -76499.214 0 -76499.214 4.1875158 152163.63 3700 0 -76499.214 0 -76499.214 0.076268382 152163.79 3800 0 -76499.214 0 -76499.214 0.035624479 152163.87 3900 0 -76499.214 0 -76499.214 3.1490413 152163.68 4000 0 -76499.214 0 -76499.214 1.7349066 152163.95 4100 0 -76499.214 0 -76499.214 0.035044301 152164.1 4200 0 -76499.214 0 -76499.214 -1.1123851 152164.26 4300 0 -76499.214 0 -76499.214 0.045953664 152164.15 4400 0 -76499.214 0 -76499.214 -0.29688497 152164.21 4500 0 -76499.214 0 -76499.214 0.60154896 152164.15 4600 0 -76499.214 0 -76499.214 -0.074115243 152164.24 4700 0 -76499.214 0 -76499.214 0.0050591318 152164.22 4800 0 -76499.214 0 -76499.214 0.053136818 152164.24 4900 0 -76499.214 0 -76499.214 -0.67484754 152164.29 5000 0 -76499.214 0 -76499.214 0.0363556 152164.24 5100 0 -76499.214 0 -76499.214 -0.062850722 152164.25 5200 0 -76499.214 0 -76499.214 -0.15368865 152164.25 5300 0 -76499.214 0 -76499.214 2.818252 152164.12 5400 0 -76499.214 0 -76499.214 0.27166848 152164.25 5500 0 -76499.214 0 -76499.214 -0.029515386 152164.27 5600 0 -76499.214 0 -76499.214 0.5662848 152164.24 5700 0 -76499.214 0 -76499.214 -0.004757866 152164.28 5800 0 -76499.214 0 -76499.214 1.2309309 152164.21 5900 0 -76499.215 0 -76499.215 0.016895827 152164.32 6000 0 -76499.215 0 -76499.215 -0.055547786 152164.32 6100 0 -76499.215 0 -76499.215 0.045085623 152164.31 6200 0 -76499.215 0 -76499.215 0.66392461 152164.28 6300 0 -76499.215 0 -76499.215 -0.014186767 152164.33 6400 0 -76499.215 0 -76499.215 -0.077545617 152164.33 6500 0 -76499.215 0 -76499.215 -0.44543081 152164.35 6600 0 -76499.215 0 -76499.215 0.27866149 152164.45 6700 0 -76499.215 0 -76499.215 0.65288454 152164.41 6800 0 -76499.215 0 -76499.215 -0.026981561 152164.44 6900 0 -76499.215 0 -76499.215 -0.015106442 152164.45 7000 0 -76499.215 0 -76499.215 0.062227374 152164.44 7100 0 -76499.215 0 -76499.215 -1.2762221 152164.51 7200 0 -76499.215 0 -76499.215 0.013541546 152164.44 7300 0 -76499.215 0 -76499.215 -0.25865244 152164.45 7400 0 -76499.215 0 -76499.215 -0.019513719 152164.44 7500 0 -76499.215 0 -76499.215 -0.38975151 152164.46 7600 0 -76499.215 0 -76499.215 0.067150575 152164.44 7700 0 -76499.215 0 -76499.215 -0.00014212575 152164.44 7800 0 -76499.215 0 -76499.215 0.083041501 152164.43 7900 0 -76499.215 0 -76499.215 -0.0012448491 152164.44 8000 0 -76499.215 0 -76499.215 -0.39731213 152164.46 8100 0 -76499.215 0 -76499.215 -0.16217731 152164.44 8200 0 -76499.215 0 -76499.215 -0.076008648 152164.44 8300 0 -76499.215 0 -76499.215 -0.016418722 152164.43 8400 0 -76499.215 0 -76499.215 -0.01580558 152164.44 8500 0 -76499.215 0 -76499.215 -0.00629025 152164.43 8600 0 -76499.215 0 -76499.215 -0.40162361 152164.45 8700 0 -76499.215 0 -76499.215 -0.068869341 152164.44 8800 0 -76499.215 0 -76499.215 0.0090909295 152164.45 8900 0 -76499.215 0 -76499.215 0.058428049 152164.44 9000 0 -76499.215 0 -76499.215 0.0034363858 152164.45 9100 0 -76499.215 0 -76499.215 -0.0076365304 152164.45 9200 0 -76499.215 0 -76499.215 0.0212539 152164.45 9300 0 -76499.215 0 -76499.215 -0.034071796 152164.45 9400 0 -76499.215 0 -76499.215 0.019068997 152164.45 9500 0 -76499.215 0 -76499.215 2.0025891 152164.35 9600 0 -76499.215 0 -76499.215 -0.071326037 152164.45 9700 0 -76499.215 0 -76499.215 -0.018051447 152164.45 9800 0 -76499.215 0 -76499.215 -0.00075757204 152164.45 9900 0 -76499.215 0 -76499.215 0.014574724 152164.45 10000 0 -76499.215 0 -76499.215 -0.34803949 152164.46 10100 0 -76499.215 0 -76499.215 -0.033462274 152164.45 10200 0 -76499.215 0 -76499.215 -0.035138513 152164.45 10300 0 -76499.215 0 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-0.18448635 152164.46 12200 0 -76499.215 0 -76499.215 -0.016267204 152164.45 12300 0 -76499.215 0 -76499.215 -0.0047100088 152164.45 12400 0 -76499.215 0 -76499.215 0.0069905198 152164.45 12500 0 -76499.215 0 -76499.215 -0.02348721 152164.45 12600 0 -76499.215 0 -76499.215 0.0040118908 152164.45 12700 0 -76499.215 0 -76499.215 -0.23926005 152164.46 12800 0 -76499.215 0 -76499.215 0.0037681671 152164.45 12900 0 -76499.215 0 -76499.215 -0.0043167419 152164.45 13000 0 -76499.215 0 -76499.215 0.0010971692 152164.45 13100 0 -76499.215 0 -76499.215 0.015037486 152164.45 13200 0 -76499.215 0 -76499.215 -0.00062545565 152164.45 13300 0 -76499.215 0 -76499.215 -0.001580934 152164.45 13400 0 -76499.215 0 -76499.215 -0.0088437825 152164.45 13500 0 -76499.215 0 -76499.215 -0.068487633 152164.45 13600 0 -76499.215 0 -76499.215 -0.12143086 152164.45 13700 0 -76499.215 0 -76499.215 -0.01877654 152164.45 13800 0 -76499.215 0 -76499.215 0.053944055 152164.44 13900 0 -76499.215 0 -76499.215 -0.00013466739 152164.45 14000 0 -76499.215 0 -76499.215 0.0046021567 152164.45 14100 0 -76499.215 0 -76499.215 0.009614458 152164.45 14200 0 -76499.215 0 -76499.215 0.02172242 152164.45 14300 0 -76499.215 0 -76499.215 0.17646731 152164.44 14400 0 -76499.215 0 -76499.215 -0.048406582 152164.45 14500 0 -76499.215 0 -76499.215 -0.087112987 152164.45 14600 0 -76499.215 0 -76499.215 0.040458244 152164.44 14700 0 -76499.215 0 -76499.215 0.015155372 152164.45 14800 0 -76499.215 0 -76499.215 -0.006065477 152164.45 14900 0 -76499.215 0 -76499.215 -0.028715519 152164.45 15000 0 -76499.215 0 -76499.215 0.037566006 152164.44 15100 0 -76499.215 0 -76499.215 0.043017657 152164.44 15200 0 -76499.215 0 -76499.215 -0.022108675 152164.45 15300 0 -76499.215 0 -76499.215 -0.043211116 152164.45 15400 0 -76499.215 0 -76499.215 -0.01414139 152164.45 15500 0 -76499.215 0 -76499.215 -0.27015124 152164.46 15600 0 -76499.215 0 -76499.215 0.0077406553 152164.45 15700 0 -76499.215 0 -76499.215 0.02965972 152164.44 15800 0 -76499.215 0 -76499.215 -0.0019746334 152164.45 15900 0 -76499.215 0 -76499.215 0.0036098793 152164.45 16000 0 -76499.215 0 -76499.215 0.0055485475 152164.45 16100 0 -76499.215 0 -76499.215 0.0062197696 152164.45 16200 0 -76499.215 0 -76499.215 0.3379812 152164.43 16300 0 -76499.215 0 -76499.215 0.046246057 152164.45 16400 0 -76499.215 0 -76499.215 -0.033620844 152164.45 16500 0 -76499.215 0 -76499.215 -0.023941485 152164.45 16600 0 -76499.215 0 -76499.215 0.00011443162 152164.45 16700 0 -76499.215 0 -76499.215 0.03516396 152164.45 16800 0 -76499.215 0 -76499.215 -0.0011338993 152164.45 16900 0 -76499.215 0 -76499.215 -0.050350135 152164.45 17000 0 -76499.215 0 -76499.215 -0.11262811 152164.45 17100 0 -76499.215 0 -76499.215 0.18749605 152164.44 17200 0 -76499.215 0 -76499.215 0.047702471 152164.45 17300 0 -76499.215 0 -76499.215 -0.043826861 152164.45 17400 0 -76499.215 0 -76499.215 -0.080906274 152164.45 17500 0 -76499.215 0 -76499.215 -9.8550236e-06 152164.45 17600 0 -76499.215 0 -76499.215 -0.0090129079 152164.45 17700 0 -76499.215 0 -76499.215 -0.019986945 152164.45 17800 0 -76499.215 0 -76499.215 -0.00013692985 152164.45 17900 0 -76499.215 0 -76499.215 0.0093839256 152164.45 18000 0 -76499.215 0 -76499.215 0.018599354 152164.45 18100 0 -76499.215 0 -76499.215 0.0095806386 152164.45 18200 0 -76499.215 0 -76499.215 0.0014200069 152164.45 18300 0 -76499.215 0 -76499.215 -0.06920788 152164.45 18400 0 -76499.215 0 -76499.215 0.0065439502 152164.45 18500 0 -76499.215 0 -76499.215 -0.12596491 152164.46 18600 0 -76499.215 0 -76499.215 -0.028050999 152164.45 18700 0 -76499.215 0 -76499.215 -0.036350306 152164.45 18800 0 -76499.215 0 -76499.215 -0.1265275 152164.46 18900 0 -76499.215 0 -76499.215 -0.0028902166 152164.45 19000 0 -76499.215 0 -76499.215 -0.16637313 152164.46 19100 0 -76499.215 0 -76499.215 -0.0027830734 152164.45 19200 0 -76499.215 0 -76499.215 -0.097460942 152164.45 19300 0 -76499.215 0 -76499.215 0.075096881 152164.45 19400 0 -76499.215 0 -76499.215 0.15658477 152164.44 19500 0 -76499.215 0 -76499.215 0.001582882 152164.45 19600 0 -76499.215 0 -76499.215 -0.018891917 152164.45 19700 0 -76499.215 0 -76499.215 -0.02440896 152164.45 19800 0 -76499.215 0 -76499.215 -0.068417954 152164.45 19900 0 -76499.215 0 -76499.215 -0.005262692 152164.45 20000 0 -76499.215 0 -76499.215 -0.16379407 152164.46 20100 0 -76499.215 0 -76499.215 -0.011255541 152164.45 20200 0 -76499.215 0 -76499.215 0.00093988306 152164.44 20300 0 -76499.215 0 -76499.215 -0.0073514242 152164.44 20400 0 -76499.215 0 -76499.215 -0.0025037986 152164.44 20500 0 -76499.215 0 -76499.215 -0.043064958 152164.44 20600 0 -76499.215 0 -76499.215 -0.00031236049 152164.44 20700 0 -76499.215 0 -76499.215 0.47701756 152164.42 20800 0 -76499.215 0 -76499.215 0.11985601 152164.43 20900 0 -76499.215 0 -76499.215 0.082065306 152164.44 21000 0 -76499.215 0 -76499.215 -0.0055901197 152164.44 21100 0 -76499.215 0 -76499.215 -0.059779746 152164.44 21200 0 -76499.215 0 -76499.215 0.075533228 152164.44 21300 0 -76499.215 0 -76499.215 0.00053494766 152164.44 21400 0 -76499.215 0 -76499.215 -0.038379933 152164.44 21500 0 -76499.215 0 -76499.215 -0.0014781956 152164.45 21510 0 -76499.215 0 -76499.215 0.00025816294 152164.45 Loop time of 259.178 on 32 procs for 18500 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.0103793 -76499.2147922 -76499.2147922 Force two-norm initial, final = 347.523 9.09031e-05 Force max component initial, final = 330.81 6.43092e-05 Final line search alpha, max atom move = 1 6.43092e-05 Iterations, force evaluations = 18500 52592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.36 | 189.37 | 206.38 | 141.9 | 73.07 Neigh | 10.044 | 21.78 | 25.949 | 116.3 | 8.40 Comm | 15.135 | 34.293 | 79.812 | 380.7 | 13.23 Output | 0.01819 | 0.018436 | 0.019839 | 0.2 | 0.01 Modify | 0.06975 | 0.10423 | 0.15583 | 7.2 | 0.04 Other | | 13.61 | | | 5.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 12076 Dangerous builds = 8610 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21510 0 -76499.215 0 -76499.215 0.00025816294 152164.45 21600 0 -76499.215 0 -76499.215 -0.0042814238 152164.45 21661 0 -76499.215 0 -76499.215 0.00040067541 152164.45 Loop time of 2.02998 on 32 procs for 151 steps with 8640 atoms 77.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.2147922 -76499.2147922 -76499.2147922 Force two-norm initial, final = 9.09506e-05 9.18851e-05 Force max component initial, final = 6.43765e-05 5.13195e-05 Final line search alpha, max atom move = 1 5.13195e-05 Iterations, force evaluations = 151 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.4544 | 1.589 | 12.6 | 71.64 Neigh | 0.073301 | 0.15886 | 0.18925 | 9.9 | 7.83 Comm | 0.11334 | 0.26332 | 0.61195 | 33.3 | 12.97 Output | 9.1076e-05 | 9.805e-05 | 0.00010896 | 0.0 | 0.00 Modify | 0.00053334 | 0.00084455 | 0.0013115 | 0.7 | 0.04 Other | | 0.1525 | | | 7.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 88 Dangerous builds = 60 print "GAMMA: $a $b ${ener}" GAMMA: 1 14 -76499.2147921615 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 15*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-15y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76233.385 0 -76233.385 3161.416 100 0 -76486.585 0 -76486.585 -3499.9904 200 0 -76496.745 0 -76496.745 -3803.4345 300 0 -76497.909 0 -76497.909 -2586.1824 400 0 -76498.356 0 -76498.356 -1928.5365 500 0 -76498.76 0 -76498.76 -1378.8432 600 0 -76499.183 0 -76499.183 -194.55184 700 0 -76499.191 0 -76499.191 -162.89342 800 0 -76499.205 0 -76499.205 -28.543956 900 0 -76499.22 0 -76499.22 38.971647 1000 0 -76499.237 0 -76499.237 192.85821 1100 0 -76499.257 0 -76499.257 529.04071 1200 0 -76499.259 0 -76499.259 582.34556 1300 0 -76499.26 0 -76499.26 636.53284 1400 0 -76499.261 0 -76499.261 725.30235 1500 0 -76499.261 0 -76499.261 730.62447 1600 0 -76499.261 0 -76499.261 760.51836 1700 0 -76499.261 0 -76499.261 771.42119 1800 0 -76499.261 0 -76499.261 774.17124 1900 0 -76499.261 0 -76499.261 778.42108 2000 0 -76499.261 0 -76499.261 784.22972 2100 0 -76499.261 0 -76499.261 784.18852 2200 0 -76499.261 0 -76499.261 784.19657 2300 0 -76499.261 0 -76499.261 784.15703 2400 0 -76499.261 0 -76499.261 784.1091 2500 0 -76499.261 0 -76499.261 784.09681 2600 0 -76499.261 0 -76499.261 784.09464 2700 0 -76499.261 0 -76499.261 784.08282 2800 0 -76499.261 0 -76499.261 784.07808 2900 0 -76499.261 0 -76499.261 784.078 3000 0 -76499.261 0 -76499.261 784.07492 3100 0 -76499.261 0 -76499.261 784.07304 3200 0 -76499.261 0 -76499.261 784.06715 3300 0 -76499.261 0 -76499.261 784.07141 3400 0 -76499.261 0 -76499.261 784.06709 3451 0 -76499.261 0 -76499.261 784.06611 Loop time of 56.6328 on 32 procs for 3451 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76233.3846677 -76499.2610245 -76499.2610245 Force two-norm initial, final = 147.932 9.90003e-05 Force max component initial, final = 15.7225 3.84592e-05 Final line search alpha, max atom move = 1 3.84592e-05 Iterations, force evaluations = 3451 13150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.229 | 46.379 | 51.855 | 92.6 | 81.89 Neigh | 0.0016758 | 0.003674 | 0.0045009 | 1.5 | 0.01 Comm | 3.3835 | 8.1826 | 19.431 | 190.1 | 14.45 Output | 0.0032649 | 0.0033709 | 0.0035853 | 0.1 | 0.01 Modify | 0.016836 | 0.032205 | 0.051472 | 4.9 | 0.06 Other | | 2.032 | | | 3.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39724 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3451 0 -76499.261 0 -76499.261 784.06611 3452 0 -76499.261 0 -76499.261 784.06689 Loop time of 0.0276854 on 32 procs for 1 steps with 8640 atoms 53.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.2610245 -76499.2610245 -76499.2610245 Force two-norm initial, final = 9.90003e-05 8.85134e-05 Force max component initial, final = 3.84592e-05 3.629e-05 Final line search alpha, max atom move = 1 3.629e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008024 | 0.011441 | 0.013247 | 1.6 | 41.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010738 | 0.0026754 | 0.0053918 | 2.7 | 9.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.8992e-06 | 1.0014e-05 | 0.1 | 0.02 Other | | 0.01356 | | | 48.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3452 0 -76499.261 0 -76499.261 784.06689 152119.73 3500 0 -76499.461 0 -76499.461 0.10189379 152163.5 3600 0 -76499.463 0 -76499.463 5.0671958 152163.18 3700 0 -76499.463 0 -76499.463 -1.5361129 152163.57 3800 0 -76499.463 0 -76499.463 1.234821 152163.45 3900 0 -76499.463 0 -76499.463 -1.9306897 152163.64 4000 0 -76499.463 0 -76499.463 -0.93129982 152163.71 4100 0 -76499.463 0 -76499.463 -1.3331192 152163.74 4200 0 -76499.463 0 -76499.463 0.061021389 152163.69 4300 0 -76499.464 0 -76499.464 -0.14233224 152163.74 4400 0 -76499.464 0 -76499.464 -15.085752 152164.55 4500 0 -76499.464 0 -76499.464 0.29570687 152163.84 4600 0 -76499.464 0 -76499.464 -0.85192905 152163.91 4700 0 -76499.464 0 -76499.464 -0.38771207 152163.95 4800 0 -76499.464 0 -76499.464 -0.71465375 152163.99 4900 0 -76499.464 0 -76499.464 -0.0019459281 152163.95 5000 0 -76499.464 0 -76499.464 -1.8515259 152164.06 5100 0 -76499.464 0 -76499.464 0.060886548 152163.97 5200 0 -76499.464 0 -76499.464 0.019144195 152163.98 5300 0 -76499.464 0 -76499.464 -0.59388063 152164.17 5400 0 -76499.464 0 -76499.464 -0.0047414947 152164.14 5500 0 -76499.464 0 -76499.464 0.06987572 152164.13 5600 0 -76499.464 0 -76499.464 0.37848257 152164.12 5700 0 -76499.464 0 -76499.464 -0.034986819 152164.15 5800 0 -76499.464 0 -76499.464 -0.1178264 152164.16 5900 0 -76499.464 0 -76499.464 -0.019473155 152164.15 6000 0 -76499.464 0 -76499.464 0.044471723 152164.15 6100 0 -76499.464 0 -76499.464 -0.096516852 152164.2 6200 0 -76499.464 0 -76499.464 -0.0056388734 152164.2 6300 0 -76499.464 0 -76499.464 -0.061670802 152164.2 6400 0 -76499.464 0 -76499.464 0.0029133381 152164.2 6500 0 -76499.464 0 -76499.464 0.32685867 152164.25 6600 0 -76499.464 0 -76499.464 -0.32206851 152164.25 6700 0 -76499.464 0 -76499.464 -0.0045205668 152164.23 6800 0 -76499.464 0 -76499.464 -0.033731232 152164.23 6900 0 -76499.464 0 -76499.464 0.60498208 152164.2 7000 0 -76499.464 0 -76499.464 0.44947533 152164.2 7100 0 -76499.464 0 -76499.464 -4.620181 152164.49 7200 0 -76499.464 0 -76499.464 -0.041097931 152164.23 7300 0 -76499.464 0 -76499.464 -0.26080766 152164.24 7400 0 -76499.464 0 -76499.464 -0.13233122 152164.24 7500 0 -76499.464 0 -76499.464 -0.013062035 152164.23 7600 0 -76499.464 0 -76499.464 -0.016180368 152164.23 7700 0 -76499.464 0 -76499.464 -0.0022515057 152164.23 7800 0 -76499.464 0 -76499.464 0.010940571 152164.23 7900 0 -76499.464 0 -76499.464 0.84085436 152164.19 8000 0 -76499.464 0 -76499.464 0.094300448 152164.22 8100 0 -76499.464 0 -76499.464 -0.12810273 152164.24 8200 0 -76499.464 0 -76499.464 -0.056306236 152164.23 8300 0 -76499.464 0 -76499.464 0.057810288 152164.23 8400 0 -76499.464 0 -76499.464 0.011407009 152164.23 8500 0 -76499.464 0 -76499.464 -0.0052846087 152164.23 8600 0 -76499.464 0 -76499.464 0.0085243785 152164.23 8700 0 -76499.464 0 -76499.464 -0.0055102135 152164.23 8800 0 -76499.464 0 -76499.464 0.044375128 152164.23 8900 0 -76499.464 0 -76499.464 0.030747622 152164.23 9000 0 -76499.464 0 -76499.464 0.031334924 152164.23 9100 0 -76499.464 0 -76499.464 0.011905161 152164.23 9200 0 -76499.464 0 -76499.464 0.004068003 152164.23 9300 0 -76499.464 0 -76499.464 -0.15799663 152164.24 9400 0 -76499.464 0 -76499.464 0.0064125828 152164.23 9500 0 -76499.464 0 -76499.464 0.0066315301 152164.23 9600 0 -76499.464 0 -76499.464 -4.5324816 152164.47 9700 0 -76499.464 0 -76499.464 0.038904369 152164.25 9800 0 -76499.464 0 -76499.464 -0.072207577 152164.26 9900 0 -76499.464 0 -76499.464 -0.011383187 152164.25 10000 0 -76499.464 0 -76499.464 0.048103243 152164.25 10100 0 -76499.464 0 -76499.464 0.054732214 152164.25 10200 0 -76499.464 0 -76499.464 -0.0014038344 152164.25 10300 0 -76499.464 0 -76499.464 0.001491899 152164.25 10400 0 -76499.464 0 -76499.464 -0.0023610478 152164.25 10500 0 -76499.464 0 -76499.464 -0.01102108 152164.25 10600 0 -76499.464 0 -76499.464 -0.029304811 152164.25 10700 0 -76499.464 0 -76499.464 -0.071025685 152164.26 10800 0 -76499.464 0 -76499.464 -0.00061614958 152164.25 10900 0 -76499.464 0 -76499.464 0.55947699 152164.22 11000 0 -76499.464 0 -76499.464 -0.0038824302 152164.25 11100 0 -76499.464 0 -76499.464 0.00055440468 152164.25 11200 0 -76499.464 0 -76499.464 -0.2135482 152164.26 11300 0 -76499.464 0 -76499.464 -0.017140023 152164.25 11400 0 -76499.464 0 -76499.464 -0.036188951 152164.25 11500 0 -76499.464 0 -76499.464 0.14374391 152164.24 11600 0 -76499.464 0 -76499.464 -0.018969387 152164.25 11700 0 -76499.464 0 -76499.464 -0.1708832 152164.26 11708 0 -76499.464 0 -76499.464 0.014400793 152164.25 Loop time of 126.676 on 32 procs for 8256 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.2610245 -76499.4641374 -76499.4641374 Force two-norm initial, final = 346.461 0.00600076 Force max component initial, final = 329.721 0.00575353 Final line search alpha, max atom move = 0.000384902 2.21454e-06 Iterations, force evaluations = 8256 25414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.809 | 91.729 | 99.895 | 96.3 | 72.41 Neigh | 5.3137 | 11.496 | 13.696 | 84.4 | 9.08 Comm | 7.4586 | 16.802 | 38.795 | 261.9 | 13.26 Output | 0.0081115 | 0.0082946 | 0.0088544 | 0.1 | 0.01 Modify | 0.033494 | 0.052042 | 0.081083 | 5.3 | 0.04 Other | | 6.589 | | | 5.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 6372 Dangerous builds = 4729 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11708 0 -76499.464 0 -76499.464 0.014400793 152164.25 11800 0 -76499.464 0 -76499.464 -0.0002665208 152164.25 11900 0 -76499.464 0 -76499.464 -0.29608795 152164.27 12000 0 -76499.464 0 -76499.464 -0.032021097 152164.25 12100 0 -76499.464 0 -76499.464 -0.016185696 152164.25 12200 0 -76499.464 0 -76499.464 -0.019850835 152164.25 12300 0 -76499.464 0 -76499.464 -0.0087408023 152164.25 12400 0 -76499.464 0 -76499.464 0.10459932 152164.25 12465 0 -76499.464 0 -76499.464 -0.028202095 152164.25 Loop time of 9.46791 on 32 procs for 757 steps with 8640 atoms 77.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.4641374 -76499.4641375 -76499.4641375 Force two-norm initial, final = 0.00600643 0.00611096 Force max component initial, final = 0.00575953 0.00527997 Final line search alpha, max atom move = 0.000338262 1.78601e-06 Iterations, force evaluations = 757 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3294 | 6.8722 | 7.5708 | 28.5 | 72.58 Neigh | 0.30513 | 0.66071 | 0.78665 | 20.2 | 6.98 Comm | 0.58665 | 1.3072 | 2.9198 | 69.0 | 13.81 Output | 0.00067592 | 0.00069844 | 0.00073719 | 0.0 | 0.01 Modify | 0.0025086 | 0.0038944 | 0.0059867 | 1.4 | 0.04 Other | | 0.6232 | | | 6.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 366 Dangerous builds = 231 print "GAMMA: $a $b ${ener}" GAMMA: 1 15 -76499.4641375173 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 16*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-16y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76213.887 0 -76213.887 3402.7408 100 0 -76487.716 0 -76487.716 -3539.4412 200 0 -76497.225 0 -76497.225 -3784.7412 300 0 -76497.929 0 -76497.929 -3008.866 400 0 -76498.429 0 -76498.429 -2390.1993 500 0 -76499.264 0 -76499.264 -893.28174 600 0 -76499.359 0 -76499.359 -519.37675 700 0 -76499.376 0 -76499.376 -430.80797 800 0 -76499.445 0 -76499.445 131.91362 900 0 -76499.451 0 -76499.451 133.98442 1000 0 -76499.471 0 -76499.471 514.38293 1100 0 -76499.472 0 -76499.472 539.56766 1200 0 -76499.473 0 -76499.473 574.8727 1300 0 -76499.474 0 -76499.474 638.63424 1400 0 -76499.474 0 -76499.474 653.65135 1500 0 -76499.475 0 -76499.475 667.63965 1600 0 -76499.475 0 -76499.475 701.99437 1700 0 -76499.475 0 -76499.475 737.00694 1800 0 -76499.475 0 -76499.475 742.46621 1900 0 -76499.475 0 -76499.475 757.49201 2000 0 -76499.475 0 -76499.475 760.82095 2100 0 -76499.475 0 -76499.475 764.60062 2200 0 -76499.475 0 -76499.475 766.45628 2300 0 -76499.475 0 -76499.475 768.53577 2400 0 -76499.475 0 -76499.475 770.80893 2500 0 -76499.475 0 -76499.475 771.90387 2600 0 -76499.475 0 -76499.475 773.2286 2700 0 -76499.475 0 -76499.475 774.04014 2800 0 -76499.475 0 -76499.475 785.42143 2900 0 -76499.475 0 -76499.475 782.626 3000 0 -76499.475 0 -76499.475 780.64346 3100 0 -76499.475 0 -76499.475 780.44909 3191 0 -76499.475 0 -76499.475 780.63084 Loop time of 55.3889 on 32 procs for 3191 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76213.8870047 -76499.475152 -76499.475152 Force two-norm initial, final = 158.312 9.89494e-05 Force max component initial, final = 17.5927 1.31971e-05 Final line search alpha, max atom move = 1 1.31971e-05 Iterations, force evaluations = 3191 12900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.606 | 45.483 | 50.78 | 91.5 | 82.12 Neigh | 0.0016692 | 0.0036718 | 0.0045009 | 1.5 | 0.01 Comm | 3.2199 | 7.9751 | 18.955 | 188.9 | 14.40 Output | 0.0029778 | 0.0030593 | 0.003263 | 0.1 | 0.01 Modify | 0.016659 | 0.026497 | 0.043261 | 4.3 | 0.05 Other | | 1.898 | | | 3.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34053.8 ave 39724 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089720 Ave neighs/atom = 126.125 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3191 0 -76499.475 0 -76499.475 780.63084 3192 0 -76499.475 0 -76499.475 780.62775 Loop time of 0.0254811 on 32 procs for 1 steps with 8640 atoms 55.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.475152 -76499.475152 -76499.475152 Force two-norm initial, final = 9.89494e-05 9.92889e-05 Force max component initial, final = 1.31971e-05 1.5162e-05 Final line search alpha, max atom move = 1 1.5162e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079687 | 0.011259 | 0.012898 | 1.5 | 44.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074649 | 0.0021689 | 0.004899 | 2.9 | 8.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.2643e-06 | 1.2159e-05 | 0.1 | 0.03 Other | | 0.01205 | | | 47.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3192 0 -76499.475 0 -76499.475 780.62775 152119.73 3200 0 -76499.671 0 -76499.671 -6.8247799 152163.27 3300 0 -76499.675 0 -76499.675 -11.448343 152163.93 3400 0 -76499.676 0 -76499.676 0.082983327 152163.44 3500 0 -76499.676 0 -76499.676 1.5010471 152163.31 3600 0 -76499.676 0 -76499.676 -0.20031339 152163.43 3700 0 -76499.676 0 -76499.676 -0.091007912 152163.45 3800 0 -76499.676 0 -76499.676 -1.724511 152163.58 3900 0 -76499.676 0 -76499.676 2.0734989 152163.4 4000 0 -76499.676 0 -76499.676 5.1392105 152163.34 4100 0 -76499.676 0 -76499.676 0.1220513 152163.67 4200 0 -76499.676 0 -76499.676 1.7324775 152163.62 4300 0 -76499.676 0 -76499.676 -0.15389115 152163.74 4400 0 -76499.676 0 -76499.676 -0.38755602 152163.76 4500 0 -76499.676 0 -76499.676 -0.0053621036 152163.85 4600 0 -76499.676 0 -76499.676 -0.78276065 152163.91 4700 0 -76499.676 0 -76499.676 -0.092571192 152163.88 4800 0 -76499.676 0 -76499.676 -0.39095193 152163.9 4900 0 -76499.676 0 -76499.676 0.85699649 152163.83 5000 0 -76499.677 0 -76499.677 -0.13360479 152163.88 5100 0 -76499.677 0 -76499.677 0.2460843 152163.87 5200 0 -76499.677 0 -76499.677 -0.56691006 152163.91 5300 0 -76499.677 0 -76499.677 0.79829704 152163.81 5400 0 -76499.677 0 -76499.677 -1.6929235 152164.53 5500 0 -76499.677 0 -76499.677 0.063056255 152164.4 5600 0 -76499.677 0 -76499.677 -0.3554792 152164.43 5700 0 -76499.677 0 -76499.677 -0.87769119 152164.47 5800 0 -76499.677 0 -76499.677 -2.6984519 152164.47 5900 0 -76499.677 0 -76499.677 -2.0938733 152164.34 6000 0 -76499.677 0 -76499.677 1.0581405 152164.16 6100 0 -76499.677 0 -76499.677 -0.017792761 152164.05 6200 0 -76499.677 0 -76499.677 0.028730202 152164.03 6300 0 -76499.677 0 -76499.677 0.17737994 152164.02 6400 0 -76499.677 0 -76499.677 0.024204024 152164.03 6500 0 -76499.677 0 -76499.677 0.0032853613 152164.02 6600 0 -76499.677 0 -76499.677 -0.027859448 152164.03 6700 0 -76499.677 0 -76499.677 -0.069716896 152164.04 6800 0 -76499.677 0 -76499.677 -0.009939745 152164.03 6900 0 -76499.677 0 -76499.677 -0.24574258 152164.04 7000 0 -76499.677 0 -76499.677 0.0002422852 152164.03 7100 0 -76499.677 0 -76499.677 -0.16820536 152164.04 7200 0 -76499.677 0 -76499.677 0.067313239 152164.03 7300 0 -76499.677 0 -76499.677 -0.013524069 152164.03 7400 0 -76499.677 0 -76499.677 -0.006597866 152164.03 7500 0 -76499.677 0 -76499.677 0.07687945 152164.03 7600 0 -76499.677 0 -76499.677 5.9902531e-05 152164.03 7700 0 -76499.677 0 -76499.677 0.011686688 152164.03 7800 0 -76499.677 0 -76499.677 0.043324688 152164.03 7900 0 -76499.677 0 -76499.677 -0.018038734 152164.03 8000 0 -76499.677 0 -76499.677 -0.065004983 152164.04 8100 0 -76499.677 0 -76499.677 -0.015747143 152164.04 8200 0 -76499.677 0 -76499.677 0.14841918 152164.03 8300 0 -76499.677 0 -76499.677 0.012732131 152164.04 8400 0 -76499.677 0 -76499.677 0.089327749 152164.03 8500 0 -76499.677 0 -76499.677 0.0063717761 152164.04 8600 0 -76499.677 0 -76499.677 0.0088577223 152164.04 8700 0 -76499.677 0 -76499.677 0.0055824815 152164.04 8800 0 -76499.677 0 -76499.677 -0.2122806 152164.05 8900 0 -76499.677 0 -76499.677 -0.12065962 152164.05 9000 0 -76499.677 0 -76499.677 -0.077341348 152164.04 9100 0 -76499.677 0 -76499.677 -0.082958813 152164.04 9200 0 -76499.677 0 -76499.677 -0.0097331415 152164.04 9300 0 -76499.677 0 -76499.677 0.017851537 152164.04 9400 0 -76499.677 0 -76499.677 0.039303645 152164.04 9500 0 -76499.677 0 -76499.677 -0.031426825 152164.04 9600 0 -76499.677 0 -76499.677 0.0021923432 152164.04 9700 0 -76499.677 0 -76499.677 0.094076971 152164.03 9800 0 -76499.677 0 -76499.677 5.053798e-05 152164.04 9900 0 -76499.677 0 -76499.677 0.010434492 152164.04 10000 0 -76499.677 0 -76499.677 0.064760564 152164.04 10100 0 -76499.677 0 -76499.677 0.0081193916 152164.04 10200 0 -76499.677 0 -76499.677 -0.043579322 152164.04 10300 0 -76499.677 0 -76499.677 0.0047511368 152164.04 10400 0 -76499.677 0 -76499.677 0.03147584 152164.04 10500 0 -76499.677 0 -76499.677 0.014244418 152164.04 10600 0 -76499.677 0 -76499.677 0.019478251 152164.04 10700 0 -76499.677 0 -76499.677 -0.013054788 152164.04 10800 0 -76499.677 0 -76499.677 0.029028218 152164.04 10900 0 -76499.677 0 -76499.677 -0.060084173 152164.04 11000 0 -76499.677 0 -76499.677 -0.17647407 152164.05 11100 0 -76499.677 0 -76499.677 0.01611664 152164.04 11200 0 -76499.677 0 -76499.677 -0.069363162 152164.04 11300 0 -76499.677 0 -76499.677 0.0081239272 152164.04 11400 0 -76499.677 0 -76499.677 0.057428258 152164.04 11500 0 -76499.677 0 -76499.677 0.016949498 152164.04 11600 0 -76499.677 0 -76499.677 -0.13426751 152164.05 11700 0 -76499.677 0 -76499.677 0.029160561 152164.04 11800 0 -76499.677 0 -76499.677 0.00032489146 152164.04 11900 0 -76499.677 0 -76499.677 -0.0022476999 152164.04 12000 0 -76499.677 0 -76499.677 -0.0052678631 152164.04 12100 0 -76499.677 0 -76499.677 0.0048941582 152164.04 12200 0 -76499.677 0 -76499.677 0.1384318 152164.03 12300 0 -76499.677 0 -76499.677 -0.074530837 152164.04 12400 0 -76499.677 0 -76499.677 -0.044075399 152164.04 12500 0 -76499.677 0 -76499.677 0.022649754 152164.04 12600 0 -76499.677 0 -76499.677 0.011879986 152164.04 12700 0 -76499.677 0 -76499.677 -0.0069084381 152164.04 12800 0 -76499.677 0 -76499.677 -0.0090231571 152164.04 12900 0 -76499.677 0 -76499.677 0.015742065 152164.04 13000 0 -76499.677 0 -76499.677 0.0021863309 152164.04 13100 0 -76499.677 0 -76499.677 -0.0028928368 152164.04 13200 0 -76499.677 0 -76499.677 0.0087665679 152164.04 13300 0 -76499.677 0 -76499.677 0.021609062 152164.04 13400 0 -76499.677 0 -76499.677 -0.034447538 152164.04 13500 0 -76499.677 0 -76499.677 -0.015808255 152164.04 13600 0 -76499.677 0 -76499.677 -0.00047571575 152164.04 13700 0 -76499.677 0 -76499.677 -0.0023889226 152164.04 13800 0 -76499.677 0 -76499.677 -0.058700676 152164.04 13900 0 -76499.677 0 -76499.677 0.23518671 152164.03 14000 0 -76499.677 0 -76499.677 -0.017159397 152164.04 14100 0 -76499.677 0 -76499.677 0.081775574 152164.04 14200 0 -76499.677 0 -76499.677 0.048325226 152164.04 14300 0 -76499.677 0 -76499.677 -0.017690286 152164.04 14400 0 -76499.677 0 -76499.677 -0.011273008 152164.04 14500 0 -76499.677 0 -76499.677 0.056772897 152164.04 14600 0 -76499.677 0 -76499.677 -0.11923691 152164.05 14700 0 -76499.677 0 -76499.677 0.037444517 152164.04 14800 0 -76499.677 0 -76499.677 -0.0086178583 152164.04 14900 0 -76499.677 0 -76499.677 -0.0015692039 152164.04 15000 0 -76499.677 0 -76499.677 0.04448695 152164.04 15100 0 -76499.677 0 -76499.677 -0.00031930982 152164.04 15200 0 -76499.677 0 -76499.677 0.12553213 152164.03 15300 0 -76499.677 0 -76499.677 -0.12848198 152164.05 15400 0 -76499.677 0 -76499.677 -0.0040447002 152164.04 15500 0 -76499.677 0 -76499.677 0.03118535 152164.04 15600 0 -76499.677 0 -76499.677 0.0087973944 152164.04 15700 0 -76499.677 0 -76499.677 0.025442952 152164.04 15800 0 -76499.677 0 -76499.677 0.018501749 152164.04 15900 0 -76499.677 0 -76499.677 -0.00011451134 152164.04 16000 0 -76499.677 0 -76499.677 -0.01509611 152164.04 16100 0 -76499.677 0 -76499.677 -0.21783674 152164.05 16200 0 -76499.677 0 -76499.677 -0.0052820897 152164.04 16300 0 -76499.677 0 -76499.677 -0.0031907156 152164.04 16400 0 -76499.677 0 -76499.677 -0.0035187705 152164.04 16500 0 -76499.677 0 -76499.677 0.057351801 152164.04 16600 0 -76499.677 0 -76499.677 0.010697433 152164.04 16700 0 -76499.677 0 -76499.677 0.26701241 152164.03 16800 0 -76499.677 0 -76499.677 -0.0014784205 152164.04 16900 0 -76499.677 0 -76499.677 -0.015832967 152164.04 17000 0 -76499.677 0 -76499.677 -0.00080334106 152164.04 17100 0 -76499.677 0 -76499.677 0.0019925186 152164.04 17200 0 -76499.677 0 -76499.677 0.069486527 152164.04 17216 0 -76499.677 0 -76499.677 -0.13867791 152164.05 Loop time of 192.7 on 32 procs for 14024 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.475152 -76499.6767498 -76499.6767498 Force two-norm initial, final = 345.224 0.0333426 Force max component initial, final = 328.497 0.0246237 Final line search alpha, max atom move = 3.17446e-05 7.81669e-07 Iterations, force evaluations = 14024 38974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.81 | 140.46 | 153.14 | 122.0 | 72.89 Neigh | 7.4734 | 16.175 | 19.255 | 100.1 | 8.39 Comm | 11.354 | 25.641 | 59.109 | 323.4 | 13.31 Output | 0.013891 | 0.014115 | 0.015059 | 0.2 | 0.01 Modify | 0.050966 | 0.079213 | 0.12065 | 6.6 | 0.04 Other | | 10.33 | | | 5.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 8962 Dangerous builds = 6333 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17216 0 -76499.677 0 -76499.677 -0.13867791 152164.05 17300 0 -76499.677 0 -76499.677 -0.13335736 152164.05 17400 0 -76499.677 0 -76499.677 -0.0012881131 152164.04 17500 0 -76499.677 0 -76499.677 0.056128114 152164.04 17600 0 -76499.677 0 -76499.677 -0.011457141 152164.04 17648 0 -76499.677 0 -76499.677 -0.04349974 152164.04 Loop time of 5.20267 on 32 procs for 432 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6767498 -76499.6767498 -76499.6767498 Force two-norm initial, final = 0.0333329 0.0121474 Force max component initial, final = 0.0246198 0.00889359 Final line search alpha, max atom move = 0.000127206 1.13132e-06 Iterations, force evaluations = 432 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9678 | 3.8187 | 4.1767 | 21.2 | 73.40 Neigh | 0.16852 | 0.36481 | 0.43444 | 15.1 | 7.01 Comm | 0.2933 | 0.68509 | 1.6066 | 54.3 | 13.17 Output | 0.00038719 | 0.00040898 | 0.00043607 | 0.1 | 0.01 Modify | 0.0014021 | 0.0021905 | 0.0034583 | 1.1 | 0.04 Other | | 0.3315 | | | 6.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 202 Dangerous builds = 131 print "GAMMA: $a $b ${ener}" GAMMA: 1 16 -76499.6767498291 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 17*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-17y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76195.56 0 -76195.56 3614.9456 100 0 -76488.421 0 -76488.421 -3568.9641 200 0 -76496.882 0 -76496.882 -4171.1576 300 0 -76497.542 0 -76497.542 -3730.4978 400 0 -76497.87 0 -76497.87 -3430.5237 500 0 -76498.453 0 -76498.453 -2824.4559 600 0 -76499.415 0 -76499.415 -1144.4211 700 0 -76499.487 0 -76499.487 -856.94487 800 0 -76499.562 0 -76499.562 -458.89577 900 0 -76499.604 0 -76499.604 -184.79556 1000 0 -76499.649 0 -76499.649 599.73196 1100 0 -76499.651 0 -76499.651 606.43392 1200 0 -76499.652 0 -76499.652 659.85848 1300 0 -76499.652 0 -76499.652 667.59902 1400 0 -76499.652 0 -76499.652 699.25639 1500 0 -76499.653 0 -76499.653 749.23026 1600 0 -76499.653 0 -76499.653 751.71109 1700 0 -76499.653 0 -76499.653 762.51328 1800 0 -76499.653 0 -76499.653 764.54136 1900 0 -76499.653 0 -76499.653 773.0056 2000 0 -76499.653 0 -76499.653 773.31023 2100 0 -76499.653 0 -76499.653 773.73624 2200 0 -76499.653 0 -76499.653 774.16772 2300 0 -76499.653 0 -76499.653 774.83724 2400 0 -76499.653 0 -76499.653 775.41111 2500 0 -76499.653 0 -76499.653 776.29532 2600 0 -76499.653 0 -76499.653 776.56502 2700 0 -76499.653 0 -76499.653 776.67338 2800 0 -76499.653 0 -76499.653 776.75364 2900 0 -76499.653 0 -76499.653 776.85076 3000 0 -76499.653 0 -76499.653 776.96325 3100 0 -76499.653 0 -76499.653 776.99056 3200 0 -76499.653 0 -76499.653 777.06436 3222 0 -76499.653 0 -76499.653 777.03966 Loop time of 51.6653 on 32 procs for 3222 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76195.5597204 -76499.6526669 -76499.6526669 Force two-norm initial, final = 168.586 7.89777e-05 Force max component initial, final = 19.4012 2.35448e-05 Final line search alpha, max atom move = 1 2.35448e-05 Iterations, force evaluations = 3222 12069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.574 | 42.466 | 47.335 | 88.0 | 82.19 Neigh | 0.0016708 | 0.0036718 | 0.004492 | 1.5 | 0.01 Comm | 2.9859 | 7.3804 | 17.481 | 182.2 | 14.29 Output | 0.0033205 | 0.003393 | 0.003613 | 0.1 | 0.01 Modify | 0.015635 | 0.025067 | 0.041205 | 4.1 | 0.05 Other | | 1.787 | | | 3.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.2 ave 39724 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3222 0 -76499.653 0 -76499.653 777.03966 3224 0 -76499.653 0 -76499.653 777.0403 Loop time of 0.035526 on 32 procs for 2 steps with 8640 atoms 57.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6526669 -76499.6526669 -76499.6526669 Force two-norm initial, final = 7.89777e-05 7.02219e-05 Force max component initial, final = 2.35448e-05 2.12795e-05 Final line search alpha, max atom move = 1 2.12795e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01303 | 0.01821 | 0.020611 | 1.9 | 51.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001281 | 0.0033932 | 0.0077412 | 3.7 | 9.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.0431e-05 | 1.5259e-05 | 0.1 | 0.03 Other | | 0.01391 | | | 39.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39751 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3224 0 -76499.653 0 -76499.653 777.0403 152119.73 3300 0 -76499.851 0 -76499.851 3.9043549 152162.91 3400 0 -76499.852 0 -76499.852 2.2660104 152162.96 3500 0 -76499.852 0 -76499.852 -1.5264042 152163.29 3600 0 -76499.852 0 -76499.852 0.41355259 152163.14 3700 0 -76499.852 0 -76499.852 0.12032333 152163.28 3800 0 -76499.852 0 -76499.852 0.59874418 152163.27 3900 0 -76499.852 0 -76499.852 1.8651084 152163.26 4000 0 -76499.852 0 -76499.852 -0.52786688 152163.39 4100 0 -76499.852 0 -76499.852 0.11977729 152163.36 4200 0 -76499.852 0 -76499.852 0.1547534 152163.42 4300 0 -76499.852 0 -76499.852 -1.4337908 152163.52 4400 0 -76499.852 0 -76499.852 -3.2570898 152163.62 4500 0 -76499.852 0 -76499.852 0.020515861 152163.47 4600 0 -76499.852 0 -76499.852 -0.16491835 152163.98 4700 0 -76499.852 0 -76499.852 -1.911078 152164.06 4800 0 -76499.852 0 -76499.852 -0.0093964117 152163.95 4900 0 -76499.852 0 -76499.852 0.38572276 152163.93 5000 0 -76499.852 0 -76499.852 -0.19438852 152163.96 5100 0 -76499.852 0 -76499.852 0.057976267 152163.94 5200 0 -76499.852 0 -76499.852 0.068225438 152163.92 5300 0 -76499.852 0 -76499.852 0.084098845 152163.87 5400 0 -76499.852 0 -76499.852 0.23562651 152163.87 5500 0 -76499.852 0 -76499.852 0.39149682 152163.86 5600 0 -76499.852 0 -76499.852 0.42862412 152163.85 5700 0 -76499.852 0 -76499.852 -0.16819475 152163.88 5800 0 -76499.852 0 -76499.852 0.0070291885 152163.85 5900 0 -76499.852 0 -76499.852 0.0032435229 152163.85 6000 0 -76499.852 0 -76499.852 0.43035172 152163.81 6100 0 -76499.852 0 -76499.852 -1.0942941 152163.89 6200 0 -76499.852 0 -76499.852 0.20633245 152163.81 6300 0 -76499.852 0 -76499.852 0.12824112 152163.81 6400 0 -76499.852 0 -76499.852 0.82169945 152163.77 6500 0 -76499.852 0 -76499.852 -0.017962845 152163.81 6600 0 -76499.852 0 -76499.852 0.2513682 152163.8 6700 0 -76499.852 0 -76499.852 0.13354088 152163.8 6800 0 -76499.852 0 -76499.852 0.12184994 152163.8 6900 0 -76499.852 0 -76499.852 -0.0091308844 152163.81 7000 0 -76499.852 0 -76499.852 1.2524723 152163.77 7100 0 -76499.852 0 -76499.852 0.073624413 152163.8 7200 0 -76499.852 0 -76499.852 0.47473542 152163.78 7300 0 -76499.852 0 -76499.852 -0.042059751 152163.81 7400 0 -76499.852 0 -76499.852 -0.17454749 152163.82 7500 0 -76499.852 0 -76499.852 0.032533735 152163.8 7600 0 -76499.852 0 -76499.852 1.4540493 152163.73 7700 0 -76499.852 0 -76499.852 -0.0017454433 152163.81 7800 0 -76499.852 0 -76499.852 -0.019299449 152163.81 7900 0 -76499.852 0 -76499.852 -0.20143501 152163.82 8000 0 -76499.852 0 -76499.852 -0.010690813 152163.81 8100 0 -76499.852 0 -76499.852 -0.0034337503 152163.8 8200 0 -76499.852 0 -76499.852 0.0054509258 152163.8 8300 0 -76499.852 0 -76499.852 -0.030975148 152163.81 8400 0 -76499.852 0 -76499.852 -0.0079126618 152163.81 8500 0 -76499.852 0 -76499.852 -0.083608287 152163.81 8600 0 -76499.852 0 -76499.852 0.069618829 152163.8 8700 0 -76499.852 0 -76499.852 0.42403136 152163.78 8800 0 -76499.852 0 -76499.852 0.3883943 152163.78 8900 0 -76499.852 0 -76499.852 0.078922761 152163.8 9000 0 -76499.852 0 -76499.852 0.48548741 152163.78 9100 0 -76499.852 0 -76499.852 0.060299125 152163.8 9200 0 -76499.852 0 -76499.852 0.088067875 152163.8 9300 0 -76499.852 0 -76499.852 0.26693234 152163.79 9400 0 -76499.852 0 -76499.852 0.075040899 152163.8 9500 0 -76499.852 0 -76499.852 0.25213639 152163.79 9600 0 -76499.852 0 -76499.852 0.076277091 152163.8 9700 0 -76499.852 0 -76499.852 0.1093342 152163.8 9800 0 -76499.852 0 -76499.852 0.45254489 152163.77 9900 0 -76499.852 0 -76499.852 0.13346449 152163.8 10000 0 -76499.852 0 -76499.852 0.11336502 152163.8 10100 0 -76499.852 0 -76499.852 0.49690475 152163.77 10200 0 -76499.852 0 -76499.852 0.056741578 152163.8 10300 0 -76499.852 0 -76499.852 0.093455419 152163.8 10400 0 -76499.852 0 -76499.852 0.58765289 152163.76 10500 0 -76499.852 0 -76499.852 0.1116055 152163.8 10600 0 -76499.852 0 -76499.852 0.0902666 152163.8 10700 0 -76499.852 0 -76499.852 0.071352364 152163.8 10800 0 -76499.852 0 -76499.852 0.24332471 152163.79 10900 0 -76499.852 0 -76499.852 0.49505568 152163.77 11000 0 -76499.852 0 -76499.852 0.086916015 152163.8 11100 0 -76499.852 0 -76499.852 0.080149033 152163.8 11200 0 -76499.852 0 -76499.852 0.077943803 152163.8 11300 0 -76499.852 0 -76499.852 0.49204963 152163.77 11400 0 -76499.852 0 -76499.852 0.077667672 152163.8 11500 0 -76499.852 0 -76499.852 0.10374127 152163.8 11600 0 -76499.852 0 -76499.852 0.31781671 152163.79 11700 0 -76499.852 0 -76499.852 0.083422811 152163.8 11800 0 -76499.852 0 -76499.852 0.506205 152163.78 11900 0 -76499.852 0 -76499.852 0.12034363 152163.8 12000 0 -76499.852 0 -76499.852 0.11138828 152163.8 12100 0 -76499.852 0 -76499.852 0.097607364 152163.8 12200 0 -76499.852 0 -76499.852 0.31269112 152163.79 12300 0 -76499.852 0 -76499.852 -0.32830741 152163.82 12400 0 -76499.852 0 -76499.852 0.019879153 152163.8 12500 0 -76499.852 0 -76499.852 0.032288484 152163.81 12600 0 -76499.852 0 -76499.852 0.018902485 152163.81 12700 0 -76499.852 0 -76499.852 0.0093253164 152163.8 12800 0 -76499.852 0 -76499.852 -0.04603811 152163.81 12900 0 -76499.853 0 -76499.853 -0.011323893 152163.81 13000 0 -76499.853 0 -76499.853 -0.00042545514 152163.81 13100 0 -76499.853 0 -76499.853 -0.29303805 152163.82 13200 0 -76499.853 0 -76499.853 -0.043400252 152163.81 13300 0 -76499.853 0 -76499.853 0.010573659 152163.81 13400 0 -76499.853 0 -76499.853 -0.062191866 152163.81 13500 0 -76499.853 0 -76499.853 0.07235261 152163.8 13600 0 -76499.853 0 -76499.853 0.35231918 152163.79 13700 0 -76499.853 0 -76499.853 0.49154527 152163.78 13800 0 -76499.853 0 -76499.853 0.51684522 152163.78 13900 0 -76499.853 0 -76499.853 0.0485905 152163.81 14000 0 -76499.853 0 -76499.853 -0.039427911 152163.81 14100 0 -76499.853 0 -76499.853 0.12921471 152163.8 14200 0 -76499.853 0 -76499.853 -0.065495912 152163.81 14300 0 -76499.853 0 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0.012144455 152163.83 16200 0 -76499.853 0 -76499.853 -0.031587596 152163.83 16300 0 -76499.853 0 -76499.853 -0.00061653432 152163.83 16400 0 -76499.853 0 -76499.853 -0.00099281625 152163.83 16500 0 -76499.853 0 -76499.853 -0.0022554356 152163.83 16600 0 -76499.853 0 -76499.853 -0.013199778 152163.83 16700 0 -76499.853 0 -76499.853 -0.023665758 152163.83 16800 0 -76499.853 0 -76499.853 -0.0044744386 152163.83 16900 0 -76499.853 0 -76499.853 -0.0076058327 152163.83 17000 0 -76499.853 0 -76499.853 -0.0059631185 152163.83 17100 0 -76499.853 0 -76499.853 -0.026332386 152163.83 17200 0 -76499.853 0 -76499.853 -0.046370353 152163.83 17300 0 -76499.853 0 -76499.853 -0.0015153509 152163.83 17400 0 -76499.853 0 -76499.853 -0.039712463 152163.83 17500 0 -76499.853 0 -76499.853 0.17114466 152163.82 17600 0 -76499.853 0 -76499.853 -0.025249552 152163.83 17700 0 -76499.853 0 -76499.853 0.018543105 152163.83 17800 0 -76499.853 0 -76499.853 0.046930984 152163.83 17900 0 -76499.853 0 -76499.853 -0.080794728 152163.83 18000 0 -76499.853 0 -76499.853 0.04264415 152163.82 18100 0 -76499.853 0 -76499.853 -0.32931987 152163.84 18200 0 -76499.853 0 -76499.853 0.0028279556 152163.83 18300 0 -76499.853 0 -76499.853 0.13064853 152163.82 18400 0 -76499.853 0 -76499.853 0.0044338655 152163.83 18500 0 -76499.853 0 -76499.853 0.0020213827 152163.83 18600 0 -76499.853 0 -76499.853 -0.0048709466 152163.83 18700 0 -76499.853 0 -76499.853 -0.0049770795 152163.83 18800 0 -76499.853 0 -76499.853 -0.21667826 152163.84 18900 0 -76499.853 0 -76499.853 -0.0026346112 152163.83 19000 0 -76499.853 0 -76499.853 -0.0014795501 152163.83 19100 0 -76499.853 0 -76499.853 0.011867872 152163.83 19200 0 -76499.853 0 -76499.853 0.017411908 152163.83 19300 0 -76499.853 0 -76499.853 -0.0064060379 152163.83 19400 0 -76499.853 0 -76499.853 -0.23033523 152163.84 19500 0 -76499.853 0 -76499.853 -0.0034007655 152163.83 19600 0 -76499.853 0 -76499.853 -0.0069162088 152163.83 19700 0 -76499.853 0 -76499.853 0.038134792 152163.82 19800 0 -76499.853 0 -76499.853 0.0073876659 152163.83 19900 0 -76499.853 0 -76499.853 0.071068135 152163.82 20000 0 -76499.853 0 -76499.853 -0.0072611983 152163.83 20100 0 -76499.853 0 -76499.853 0.19097606 152163.82 20200 0 -76499.853 0 -76499.853 -0.0010728775 152163.83 20300 0 -76499.853 0 -76499.853 -0.038189095 152163.83 20400 0 -76499.853 0 -76499.853 0.04565527 152163.82 20500 0 -76499.853 0 -76499.853 -0.006486467 152163.83 20600 0 -76499.853 0 -76499.853 -0.11105354 152163.83 20700 0 -76499.853 0 -76499.853 0.018654987 152163.82 20800 0 -76499.853 0 -76499.853 0.021953599 152163.82 20900 0 -76499.853 0 -76499.853 0.00017001487 152163.83 21000 0 -76499.853 0 -76499.853 0.0057315185 152163.83 21100 0 -76499.853 0 -76499.853 -0.013081193 152163.82 21200 0 -76499.853 0 -76499.853 -0.05454567 152163.83 21300 0 -76499.853 0 -76499.853 0.0062555033 152163.82 21400 0 -76499.853 0 -76499.853 -0.0057293922 152163.82 21500 0 -76499.853 0 -76499.853 0.03831122 152163.82 21600 0 -76499.853 0 -76499.853 0.19090521 152163.81 21666 0 -76457.142 0 -76457.142 -401.79681 152163.83 Loop time of 259.273 on 32 procs for 18442 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6526669 -76499.8525315 -76457.1417945 Force two-norm initial, final = 343.804 67.6709 Force max component initial, final = 327.122 46.978 Final line search alpha, max atom move = 8.526e-06 0.000400534 Iterations, force evaluations = 18442 49412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.04 | 180.29 | 194.17 | 114.4 | 69.54 Neigh | 14.901 | 32.297 | 38.399 | 141.8 | 12.46 Comm | 15.623 | 33.658 | 76.557 | 359.4 | 12.98 Output | 0.018222 | 0.018457 | 0.019773 | 0.2 | 0.01 Modify | 0.065703 | 0.10151 | 0.15893 | 7.9 | 0.04 Other | | 12.9 | | | 4.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.1 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089954 Ave neighs/atom = 126.152 Neighbor list builds = 17870 Dangerous builds = 15020 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21666 0 -76499.853 0 -76499.853 -0.15912213 152163.83 21700 0 -76499.853 0 -76499.853 -0.053864996 152163.83 21800 0 -76499.853 0 -76499.853 -0.010593311 152163.82 21888 0 -76499.853 0 -76499.853 -0.00012798999 152163.82 Loop time of 2.90022 on 32 procs for 222 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8525315 -76499.8525315 -76499.8525315 Force two-norm initial, final = 0.035745 8.64082e-05 Force max component initial, final = 0.0344931 2.27846e-05 Final line search alpha, max atom move = 1 2.27846e-05 Iterations, force evaluations = 222 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 2.1255 | 2.3358 | 16.1 | 73.29 Neigh | 0.086547 | 0.18781 | 0.22338 | 10.8 | 6.48 Comm | 0.16172 | 0.38546 | 0.8908 | 39.6 | 13.29 Output | 0.00018382 | 0.00020096 | 0.00032616 | 0.2 | 0.01 Modify | 0.00076532 | 0.0012138 | 0.0018065 | 0.8 | 0.04 Other | | 0.2 | | | 6.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 104 Dangerous builds = 65 print "GAMMA: $a $b ${ener}" GAMMA: 1 17 -76499.8525314864 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 18*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-18y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76179.021 0 -76179.021 3810.3315 100 0 -76490.97 0 -76490.97 -3939.8734 200 0 -76496.849 0 -76496.849 -4329.5317 300 0 -76497.864 0 -76497.864 -3758.7036 400 0 -76499.516 0 -76499.516 -1379.6162 500 0 -76499.555 0 -76499.555 -1282.0096 600 0 -76499.597 0 -76499.597 -1116.7218 700 0 -76499.759 0 -76499.759 -112.87731 800 0 -76499.769 0 -76499.769 13.105204 900 0 -76499.777 0 -76499.777 151.97862 1000 0 -76499.787 0 -76499.787 377.4351 1100 0 -76499.788 0 -76499.788 409.62943 1200 0 -76499.789 0 -76499.789 473.35373 1300 0 -76499.791 0 -76499.791 527.54488 1400 0 -76499.792 0 -76499.792 619.952 1500 0 -76499.793 0 -76499.793 632.93053 1600 0 -76499.793 0 -76499.793 659.12862 1700 0 -76499.793 0 -76499.793 789.89962 1800 0 -76499.793 0 -76499.793 788.08981 1900 0 -76499.793 0 -76499.793 786.02531 2000 0 -76499.793 0 -76499.793 784.48831 2100 0 -76499.793 0 -76499.793 778.47794 2200 0 -76499.793 0 -76499.793 777.66372 2300 0 -76499.793 0 -76499.793 775.22956 2400 0 -76499.793 0 -76499.793 774.90096 2500 0 -76499.793 0 -76499.793 774.47757 2600 0 -76499.793 0 -76499.793 774.16345 2700 0 -76499.793 0 -76499.793 773.74295 2800 0 -76499.793 0 -76499.793 773.54451 2900 0 -76499.793 0 -76499.793 773.48629 3000 0 -76499.793 0 -76499.793 773.48383 3100 0 -76499.793 0 -76499.793 773.45996 3200 0 -76499.793 0 -76499.793 773.45518 3267 0 -76499.793 0 -76499.793 773.46201 Loop time of 60.282 on 32 procs for 3267 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76179.0208718 -76499.7934756 -76499.7934756 Force two-norm initial, final = 178.145 9.79944e-05 Force max component initial, final = 21.1624 1.30056e-05 Final line search alpha, max atom move = 1 1.30056e-05 Iterations, force evaluations = 3267 14081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.452 | 49.505 | 55.219 | 95.3 | 82.12 Neigh | 0.0016608 | 0.0036812 | 0.0044949 | 1.5 | 0.01 Comm | 3.4627 | 8.7335 | 21.149 | 200.0 | 14.49 Output | 0.0031028 | 0.0031727 | 0.0034032 | 0.1 | 0.01 Modify | 0.018126 | 0.027876 | 0.042763 | 3.8 | 0.05 Other | | 2.009 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34058.3 ave 39718 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089866 Ave neighs/atom = 126.142 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3267 0 -76499.793 0 -76499.793 773.46201 3268 0 -76499.793 0 -76499.793 773.46255 Loop time of 0.0265212 on 32 procs for 1 steps with 8640 atoms 57.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7934756 -76499.7934756 -76499.7934756 Force two-norm initial, final = 9.79944e-05 9.18966e-05 Force max component initial, final = 1.30056e-05 1.28396e-05 Final line search alpha, max atom move = 1 1.28396e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081098 | 0.011398 | 0.013026 | 1.5 | 42.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077128 | 0.0022066 | 0.0050921 | 2.9 | 8.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.5549e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01291 | | | 48.68 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3268 0 -76499.793 0 -76499.793 773.46255 152119.73 3300 0 -76499.99 0 -76499.99 -3.1628366 152163.23 3400 0 -76499.99 0 -76499.99 -0.78689959 152162.96 3500 0 -76499.99 0 -76499.99 5.2529265 152162.82 3600 0 -76499.991 0 -76499.991 0.36402425 152162.96 3700 0 -76499.991 0 -76499.991 0.020331425 152163 3800 0 -76499.991 0 -76499.991 1.2290906 152162.93 3900 0 -76499.991 0 -76499.991 -0.31958857 152163.14 4000 0 -76499.991 0 -76499.991 -0.91808366 152163.22 4100 0 -76499.991 0 -76499.991 -15.395087 152163.92 4200 0 -76499.991 0 -76499.991 0.037219878 152163.21 4300 0 -76499.991 0 -76499.991 -0.01333584 152163.21 4400 0 -76499.991 0 -76499.991 -0.0070316324 152163.21 4500 0 -76499.991 0 -76499.991 0.022693992 152163.4 4600 0 -76499.991 0 -76499.991 0.22852113 152163.42 4700 0 -76499.991 0 -76499.991 0.067489901 152163.42 4800 0 -76499.991 0 -76499.991 0.10625341 152163.44 4900 0 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152163.59 8700 0 -76499.991 0 -76499.991 -0.1576255 152163.59 8800 0 -76499.991 0 -76499.991 -0.051711378 152163.59 8900 0 -76499.991 0 -76499.991 -0.1168347 152163.59 9000 0 -76499.991 0 -76499.991 -0.13641081 152163.59 9100 0 -76499.991 0 -76499.991 -0.16275851 152163.59 9200 0 -76499.991 0 -76499.991 -0.08527909 152163.59 9300 0 -76499.991 0 -76499.991 -0.067712774 152163.59 9400 0 -76499.991 0 -76499.991 -0.27086765 152163.6 9500 0 -76499.991 0 -76499.991 -0.063642207 152163.59 9600 0 -76499.991 0 -76499.991 -0.10800001 152163.59 9700 0 -76499.991 0 -76499.991 -0.40605317 152163.61 9800 0 -76499.991 0 -76499.991 -0.047691729 152163.59 9900 0 -76499.991 0 -76499.991 -0.13024304 152163.59 10000 0 -76499.991 0 -76499.991 -0.058201844 152163.59 10100 0 -76499.991 0 -76499.991 -0.68577557 152163.62 10200 0 -76499.991 0 -76499.991 -0.033896249 152163.58 10300 0 -76499.991 0 -76499.991 -0.050021532 152163.59 10400 0 -76499.991 0 -76499.991 -0.38234404 152163.6 10500 0 -76499.991 0 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-76499.991 0.045966768 152163.6 32600 0 -76499.991 0 -76499.991 0.0026683513 152163.61 32700 0 -76499.991 0 -76499.991 -0.090308045 152163.61 32800 0 -76499.991 0 -76499.991 0.0053429899 152163.61 32900 0 -76499.991 0 -76499.991 0.019831217 152163.6 33000 0 -76499.991 0 -76499.991 -5.3025401e-05 152163.61 33100 0 -76499.991 0 -76499.991 0.00091437298 152163.61 33200 0 -76499.991 0 -76499.991 0.1477401 152163.6 33268 0 -76499.991 0 -76499.991 -0.0031573129 152163.61 Loop time of 401.477 on 32 procs for 30000 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76499.7934756 -76499.9913867 -76499.9913867 Force two-norm initial, final = 342.201 0.00533091 Force max component initial, final = 325.601 0.00457676 Final line search alpha, max atom move = 1 0.00457676 Iterations, force evaluations = 30000 78464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.28 | 284.52 | 308.69 | 156.5 | 70.87 Neigh | 19.927 | 43.522 | 51.666 | 164.3 | 10.84 Comm | 23.593 | 53.096 | 123.27 | 459.6 | 13.23 Output | 0.029395 | 0.030056 | 0.032206 | 0.3 | 0.01 Modify | 0.10324 | 0.15941 | 0.24146 | 9.6 | 0.04 Other | | 20.15 | | | 5.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 24043 Dangerous builds = 19329 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33268 0 -76499.991 0 -76499.991 -0.0031573129 152163.61 33300 0 -76499.991 0 -76499.991 0.13357222 152163.6 33400 0 -76499.991 0 -76499.991 -0.00049894112 152163.61 33500 0 -76499.991 0 -76499.991 -0.059963663 152163.61 33600 0 -76499.991 0 -76499.991 -0.0045890842 152163.61 33700 0 -76499.991 0 -76499.991 -6.0666049e-05 152163.61 33800 0 -76499.991 0 -76499.991 -0.00066742004 152163.61 33900 0 -76499.991 0 -76499.991 -0.18547738 152163.62 34000 0 -76499.991 0 -76499.991 -0.14779469 152163.61 34100 0 -76499.991 0 -76499.991 0.010130939 152163.61 34200 0 -76499.991 0 -76499.991 -0.60420944 152163.64 34300 0 -76499.991 0 -76499.991 0.2229961 152163.59 34400 0 -76499.991 0 -76499.991 -0.0031538667 152163.61 34500 0 -76499.991 0 -76499.991 0.018069148 152163.61 34600 0 -76499.991 0 -76499.991 -0.0025815123 152163.61 34700 0 -76499.991 0 -76499.991 -0.00105489 152163.61 34800 0 -76499.991 0 -76499.991 0.021376527 152163.6 34900 0 -76499.991 0 -76499.991 0.0063729309 152163.61 35000 0 -76499.991 0 -76499.991 0.018164369 152163.6 35100 0 -76499.991 0 -76499.991 -0.23317438 152163.62 35200 0 -76499.991 0 -76499.991 0.016923799 152163.61 35300 0 -76499.991 0 -76499.991 -0.032880765 152163.61 35400 0 -76499.991 0 -76499.991 0.025219049 152163.6 35500 0 -76499.991 0 -76499.991 -0.014089665 152163.61 35600 0 -76499.991 0 -76499.991 -0.00010961043 152163.61 35700 0 -76499.991 0 -76499.991 -0.0077918637 152163.61 35800 0 -76499.991 0 -76499.991 -0.00025637577 152163.61 35900 0 -76499.991 0 -76499.991 0.14984446 152163.6 36000 0 -76499.991 0 -76499.991 -0.058618868 152163.61 36100 0 -76499.991 0 -76499.991 0.0038829233 152163.61 36179 0 -76499.991 0 -76499.991 -0.00011960663 152163.61 Loop time of 35.0699 on 32 procs for 2911 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9913867 -76499.9913874 -76499.9913874 Force two-norm initial, final = 0.00533458 7.59307e-05 Force max component initial, final = 0.00458147 1.89138e-05 Final line search alpha, max atom move = 1 1.89138e-05 Iterations, force evaluations = 2911 7308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.139 | 26.121 | 28.676 | 56.4 | 74.48 Neigh | 1.0347 | 2.2591 | 2.682 | 37.4 | 6.44 Comm | 2.0017 | 4.763 | 11.265 | 142.2 | 13.58 Output | 0.0028195 | 0.0028893 | 0.0030899 | 0.1 | 0.01 Modify | 0.0096705 | 0.014579 | 0.022215 | 2.9 | 0.04 Other | | 1.909 | | | 5.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 1248 Dangerous builds = 795 print "GAMMA: $a $b ${ener}" GAMMA: 1 18 -76499.99138742 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 19*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 1.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-19y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76164.722 0 -76164.722 3943.814 100 0 -76491.083 0 -76491.083 -3954.8322 200 0 -76498.356 0 -76498.356 -3762.2843 300 0 -76499.546 0 -76499.546 -1768.1408 400 0 -76499.672 0 -76499.672 -1332.5785 500 0 -76499.737 0 -76499.737 -965.68559 600 0 -76499.77 0 -76499.77 -860.94953 700 0 -76499.885 0 -76499.885 211.0695 800 0 -76499.89 0 -76499.89 346.66027 900 0 -76499.893 0 -76499.893 437.8971 1000 0 -76499.895 0 -76499.895 496.72434 1100 0 -76499.897 0 -76499.897 770.13759 1200 0 -76499.897 0 -76499.897 770.19698 1300 0 -76499.897 0 -76499.897 770.14741 1400 0 -76499.897 0 -76499.897 769.8045 1500 0 -76499.897 0 -76499.897 769.81708 1600 0 -76499.897 0 -76499.897 769.89225 1700 0 -76499.897 0 -76499.897 769.85484 1800 0 -76499.897 0 -76499.897 769.86028 1900 0 -76499.897 0 -76499.897 769.86923 2000 0 -76499.897 0 -76499.897 769.86087 2100 0 -76499.897 0 -76499.897 769.85596 2200 0 -76499.897 0 -76499.897 769.84461 2300 0 -76499.897 0 -76499.897 769.86102 2400 0 -76499.897 0 -76499.897 769.85855 2500 0 -76499.897 0 -76499.897 769.83158 2600 0 -76499.897 0 -76499.897 769.8608 2700 0 -76499.897 0 -76499.897 769.85771 2776 0 -76499.897 0 -76499.897 769.85669 Loop time of 46.0562 on 32 procs for 2776 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76164.7219697 -76499.8974841 -76499.8974841 Force two-norm initial, final = 186.696 8.49431e-05 Force max component initial, final = 22.6934 2.12834e-05 Final line search alpha, max atom move = 1 2.12834e-05 Iterations, force evaluations = 2776 10734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.097 | 37.814 | 42.152 | 83.0 | 82.10 Neigh | 0.001658 | 0.0036815 | 0.0044992 | 1.5 | 0.01 Comm | 2.6619 | 6.6481 | 16.015 | 173.2 | 14.43 Output | 0.0027542 | 0.0028071 | 0.0029869 | 0.1 | 0.01 Modify | 0.013819 | 0.021817 | 0.034854 | 3.7 | 0.05 Other | | 1.566 | | | 3.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.2 ave 39708 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090023 Ave neighs/atom = 126.16 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2776 0 -76499.897 0 -76499.897 769.85669 2777 0 -76499.897 0 -76499.897 769.85776 Loop time of 0.0262626 on 32 procs for 1 steps with 8640 atoms 54.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8974841 -76499.8974841 -76499.8974841 Force two-norm initial, final = 8.49431e-05 8.94441e-05 Force max component initial, final = 2.12834e-05 2.59205e-05 Final line search alpha, max atom move = 1 2.59205e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079448 | 0.011245 | 0.012908 | 1.5 | 42.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073981 | 0.0021924 | 0.0049872 | 2.8 | 8.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.1973e-06 | 1.0014e-05 | 0.1 | 0.03 Other | | 0.01282 | | | 48.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2777 0 -76499.897 0 -76499.897 769.85776 152119.73 2800 0 -76500.091 0 -76500.091 2.0926936 152163.78 2900 0 -76500.092 0 -76500.092 -0.22232425 152162.84 3000 0 -76500.092 0 -76500.092 0.64699462 152162.71 3100 0 -76500.092 0 -76500.092 -4.3878226 152162.83 3200 0 -76500.093 0 -76500.093 -0.035518914 152162.79 3300 0 -76500.093 0 -76500.093 0.58494418 152162.8 3400 0 -76500.093 0 -76500.093 -0.053589734 152162.87 3500 0 -76500.093 0 -76500.093 1.579573 152162.83 3600 0 -76500.093 0 -76500.093 -1.4164554 152162.98 3700 0 -76500.093 0 -76500.093 -0.03915749 152162.91 3800 0 -76500.093 0 -76500.093 0.42422493 152162.89 3900 0 -76500.093 0 -76500.093 0.60675402 152163.08 4000 0 -76500.093 0 -76500.093 -0.014191476 152163.11 4100 0 -76500.093 0 -76500.093 -9.0558883 152163.59 4200 0 -76500.093 0 -76500.093 -0.43630181 152163.24 4300 0 -76500.093 0 -76500.093 -0.12246019 152163.24 4400 0 -76500.093 0 -76500.093 0.11545812 152163.23 4500 0 -76500.093 0 -76500.093 -0.32889736 152163.26 4600 0 -76500.093 0 -76500.093 0.23624184 152163.24 4700 0 -76500.093 0 -76500.093 -0.1085264 152163.26 4800 0 -76500.093 0 -76500.093 -0.39272542 152163.28 4900 0 -76500.093 0 -76500.093 -0.28684167 152163.38 5000 0 -76500.093 0 -76500.093 -0.96534987 152163.41 5100 0 -76500.093 0 -76500.093 0.011619003 152163.31 5200 0 -76500.093 0 -76500.093 -0.06775217 152163.33 5300 0 -76500.093 0 -76500.093 0.35458057 152163.31 5391 0 -76457.379 0 -76457.379 -401.93249 152163.33 Loop time of 44.3188 on 32 procs for 2614 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8974841 -76500.0931227 -76457.3793563 Force two-norm initial, final = 340.415 67.6888 Force max component initial, final = 323.931 46.9756 Final line search alpha, max atom move = 2.06767e-05 0.000971299 Iterations, force evaluations = 2614 8646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.417 | 31.334 | 33.947 | 51.2 | 70.70 Neigh | 2.247 | 4.9086 | 5.8271 | 55.2 | 11.08 Comm | 2.6135 | 5.8431 | 13.481 | 151.5 | 13.18 Output | 0.0025032 | 0.0025773 | 0.0027232 | 0.1 | 0.01 Modify | 0.011195 | 0.017711 | 0.028124 | 3.3 | 0.04 Other | | 2.213 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089978 Ave neighs/atom = 126.155 Neighbor list builds = 2712 Dangerous builds = 2123 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5391 0 -76500.093 0 -76500.093 0.11952171 152163.33 5400 0 -76500.093 0 -76500.093 -0.95418477 152163.38 5500 0 -76500.093 0 -76500.093 -0.021785192 152163.4 5600 0 -76500.093 0 -76500.093 0.02771729 152163.38 5700 0 -76500.093 0 -76500.093 -0.50338691 152163.4 5800 0 -76500.093 0 -76500.093 -0.014104494 152163.37 5900 0 -76500.093 0 -76500.093 0.064987427 152163.34 6000 0 -76500.093 0 -76500.093 0.09072335 152163.33 6100 0 -76500.093 0 -76500.093 0.00017084951 152163.35 6200 0 -76500.093 0 -76500.093 -0.056127603 152163.4 6300 0 -76500.093 0 -76500.093 -0.25070061 152163.41 6400 0 -76500.093 0 -76500.093 -0.061658314 152163.39 6500 0 -76500.093 0 -76500.093 0.21617081 152163.37 6600 0 -76500.093 0 -76500.093 0.076880147 152163.38 6700 0 -76500.093 0 -76500.093 0.062260755 152163.38 6800 0 -76500.093 0 -76500.093 0.15218583 152163.37 6900 0 -76500.093 0 -76500.093 0.23794291 152163.37 7000 0 -76500.093 0 -76500.093 0.14203929 152163.37 7100 0 -76500.093 0 -76500.093 0.2590646 152163.36 7200 0 -76500.093 0 -76500.093 0.059980744 152163.37 7300 0 -76500.093 0 -76500.093 0.14414875 152163.37 7400 0 -76500.093 0 -76500.093 0.11315666 152163.37 7500 0 -76500.093 0 -76500.093 0.085827642 152163.37 7600 0 -76500.093 0 -76500.093 0.20239165 152163.36 7700 0 -76500.093 0 -76500.093 0.092961639 152163.37 7800 0 -76500.093 0 -76500.093 0.1076795 152163.36 7900 0 -76500.093 0 -76500.093 0.082398661 152163.37 8000 0 -76500.093 0 -76500.093 0.086684229 152163.37 8100 0 -76500.093 0 -76500.093 0.041760281 152163.37 8200 0 -76500.093 0 -76500.093 0.052512462 152163.37 8300 0 -76500.093 0 -76500.093 0.05223744 152163.37 8400 0 -76500.093 0 -76500.093 0.17405077 152163.36 8500 0 -76500.093 0 -76500.093 0.20327434 152163.36 8600 0 -76500.093 0 -76500.093 0.10386042 152163.36 8700 0 -76500.093 0 -76500.093 0.065056511 152163.36 8800 0 -76500.093 0 -76500.093 0.047974909 152163.36 8900 0 -76500.093 0 -76500.093 0.15935888 152163.36 9000 0 -76500.093 0 -76500.093 0.059005694 152163.36 9100 0 -76500.093 0 -76500.093 0.20273526 152163.35 9200 0 -76500.093 0 -76500.093 0.28814094 152163.35 9300 0 -76500.093 0 -76500.093 0.044225214 152163.36 9400 0 -76500.093 0 -76500.093 0.085347696 152163.36 9500 0 -76500.093 0 -76500.093 0.061134744 152163.36 9600 0 -76500.093 0 -76500.093 0.15096938 152163.35 9700 0 -76500.093 0 -76500.093 0.052128599 152163.36 9800 0 -76500.093 0 -76500.093 0.060328326 152163.36 9900 0 -76500.093 0 -76500.093 0.038880199 152163.36 10000 0 -76500.093 0 -76500.093 0.050556501 152163.36 10100 0 -76500.093 0 -76500.093 0.088230909 152163.36 10200 0 -76500.093 0 -76500.093 0.16437305 152163.35 10300 0 -76500.093 0 -76500.093 0.20233601 152163.35 10400 0 -76500.093 0 -76500.093 0.093799406 152163.36 10500 0 -76500.093 0 -76500.093 0.064360855 152163.36 10600 0 -76500.093 0 -76500.093 0.12652928 152163.36 10700 0 -76500.093 0 -76500.093 0.12207383 152163.36 10800 0 -76500.093 0 -76500.093 0.07442708 152163.36 10900 0 -76500.093 0 -76500.093 0.10350499 152163.36 11000 0 -76500.093 0 -76500.093 0.21455709 152163.35 11100 0 -76500.093 0 -76500.093 0.13159587 152163.36 11200 0 -76500.093 0 -76500.093 0.097098957 152163.36 11300 0 -76500.093 0 -76500.093 0.31458258 152163.35 11400 0 -76500.093 0 -76500.093 0.25922143 152163.35 11500 0 -76500.093 0 -76500.093 0.11935251 152163.36 11600 0 -76500.093 0 -76500.093 0.1472423 152163.36 11700 0 -76500.093 0 -76500.093 0.11945655 152163.36 11800 0 -76500.093 0 -76500.093 0.1240223 152163.36 11900 0 -76500.093 0 -76500.093 0.04625181 152163.36 12000 0 -76500.093 0 -76500.093 0.31046401 152163.35 12100 0 -76500.093 0 -76500.093 0.052533756 152163.36 12200 0 -76500.093 0 -76500.093 0.069667097 152163.36 12300 0 -76500.093 0 -76500.093 0.056076651 152163.36 12400 0 -76500.093 0 -76500.093 0.034259016 152163.36 12500 0 -76500.093 0 -76500.093 0.099134474 152163.36 12600 0 -76500.093 0 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27400 0 -76500.093 0 -76500.093 -0.0050390487 152163.39 27500 0 -76500.093 0 -76500.093 -0.0017077822 152163.39 27600 0 -76500.093 0 -76500.093 -0.01012392 152163.39 27700 0 -76500.093 0 -76500.093 -0.0076499205 152163.39 27800 0 -76500.093 0 -76500.093 -0.021851976 152163.39 27900 0 -76500.093 0 -76500.093 0.00062845459 152163.39 28000 0 -76500.093 0 -76500.093 0.017282838 152163.38 28100 0 -76500.093 0 -76500.093 -0.11636377 152163.39 28118 0 -76500.093 0 -76500.093 9.392001e-05 152163.38 Loop time of 301.217 on 32 procs for 22727 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.0931227 -76500.0932233 -76500.0932233 Force two-norm initial, final = 0.0215759 5.21995e-05 Force max component initial, final = 0.0139177 2.62829e-05 Final line search alpha, max atom move = 1 2.62829e-05 Iterations, force evaluations = 22727 51358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.86 | 191.99 | 203.22 | 74.1 | 63.74 Neigh | 26.224 | 57.256 | 67.976 | 188.4 | 19.01 Comm | 19.741 | 37.983 | 83.399 | 352.1 | 12.61 Output | 0.022336 | 0.022937 | 0.024759 | 0.3 | 0.01 Modify | 0.066098 | 0.11941 | 0.17697 | 9.5 | 0.04 Other | | 13.85 | | | 4.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 31638 Dangerous builds = 29809 print "GAMMA: $a $b ${ener}" GAMMA: 1 19 -76500.0932233125 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 20*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-20y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76153.379 0 -76153.379 4066.818 100 0 -76491.804 0 -76491.804 -4094.417 200 0 -76498.139 0 -76498.139 -4146.1041 300 0 -76499.455 0 -76499.455 -2305.3064 400 0 -76499.517 0 -76499.517 -2158.9712 500 0 -76499.721 0 -76499.721 -1431.6218 600 0 -76499.793 0 -76499.793 -1139.2607 700 0 -76499.793 0 -76499.793 -1139.3945 800 0 -76499.802 0 -76499.802 -1097.8131 900 0 -76499.853 0 -76499.853 -818.32531 1000 0 -76499.915 0 -76499.915 -318.80971 1100 0 -76499.923 0 -76499.923 -243.86627 1200 0 -76499.959 0 -76499.959 456.28699 1300 0 -76499.959 0 -76499.959 461.88584 1400 0 -76499.959 0 -76499.959 461.88584 1500 0 -76499.959 0 -76499.959 461.88584 1600 0 -76499.959 0 -76499.959 461.88584 1700 0 -76499.959 0 -76499.959 461.88584 1800 0 -76499.959 0 -76499.959 461.88584 1900 0 -76499.959 0 -76499.959 461.88584 2000 0 -76499.959 0 -76499.959 461.88584 2100 0 -76499.959 0 -76499.959 461.88584 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461.88584 9500 0 -76499.959 0 -76499.959 461.88584 9600 0 -76499.959 0 -76499.959 461.88584 9700 0 -76499.959 0 -76499.959 461.88584 9800 0 -76499.959 0 -76499.959 461.88584 9900 0 -76499.959 0 -76499.959 461.88584 10000 0 -76499.959 0 -76499.959 461.88584 10100 0 -76499.959 0 -76499.959 461.88584 10200 0 -76499.959 0 -76499.959 461.88584 10300 0 -76499.959 0 -76499.959 461.88584 10400 0 -76499.959 0 -76499.959 461.88584 10500 0 -76499.959 0 -76499.959 461.88584 10600 0 -76499.959 0 -76499.959 461.88584 10700 0 -76499.959 0 -76499.959 461.88584 10800 0 -76499.959 0 -76499.959 461.88584 10900 0 -76499.959 0 -76499.959 461.88584 11000 0 -76499.959 0 -76499.959 461.88584 11100 0 -76499.959 0 -76499.959 461.88584 11200 0 -76499.959 0 -76499.959 461.88584 11300 0 -76499.959 0 -76499.959 461.88584 11400 0 -76499.959 0 -76499.959 461.88584 11500 0 -76499.959 0 -76499.959 461.88584 11600 0 -76499.959 0 -76499.959 461.88584 11700 0 -76499.959 0 -76499.959 461.88584 11795 0 -76499.959 0 -76499.959 461.88584 Loop time of 427.771 on 32 procs for 11795 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76153.3790612 -76499.9592153 -76499.9592153 Force two-norm initial, final = 193.519 0.036581 Force max component initial, final = 23.9124 0.0119527 Final line search alpha, max atom move = 0.0130724 0.00015625 Iterations, force evaluations = 11795 100002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.86 | 351.62 | 391.82 | 252.6 | 82.20 Neigh | 0.0016639 | 0.0036821 | 0.0044951 | 1.5 | 0.00 Comm | 27.349 | 62.398 | 148.87 | 520.0 | 14.59 Output | 0.011425 | 0.011625 | 0.012456 | 0.2 | 0.00 Modify | 0.12982 | 0.22347 | 0.35634 | 10.8 | 0.05 Other | | 13.51 | | | 3.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2618.25 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.9 ave 39697 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089981 Ave neighs/atom = 126.155 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11795 0 -76499.959 0 -76499.959 461.88584 11800 0 -76499.959 0 -76499.959 461.88584 11900 0 -76499.959 0 -76499.959 461.88584 12000 0 -76499.959 0 -76499.959 461.88584 12100 0 -76499.959 0 -76499.959 461.88584 12200 0 -76499.959 0 -76499.959 461.88584 12300 0 -76499.959 0 -76499.959 461.88584 12400 0 -76499.959 0 -76499.959 461.88584 12500 0 -76499.959 0 -76499.959 461.88584 12600 0 -76499.959 0 -76499.959 461.88584 12700 0 -76499.959 0 -76499.959 461.88584 12800 0 -76499.959 0 -76499.959 461.88584 12900 0 -76499.959 0 -76499.959 461.88584 13000 0 -76499.959 0 -76499.959 461.88584 13100 0 -76499.959 0 -76499.959 461.88584 13200 0 -76499.959 0 -76499.959 461.88584 13300 0 -76499.959 0 -76499.959 461.88584 13400 0 -76499.959 0 -76499.959 461.88584 13500 0 -76499.959 0 -76499.959 461.88584 13600 0 -76499.959 0 -76499.959 461.88584 13700 0 -76499.959 0 -76499.959 461.88584 13800 0 -76499.959 0 -76499.959 461.88584 13900 0 -76499.959 0 -76499.959 461.88584 14000 0 -76499.959 0 -76499.959 461.88584 14100 0 -76499.959 0 -76499.959 461.88584 14200 0 -76499.959 0 -76499.959 461.88584 14300 0 -76499.959 0 -76499.959 461.88584 14400 0 -76499.959 0 -76499.959 461.88584 14500 0 -76499.959 0 -76499.959 461.88584 14600 0 -76499.959 0 -76499.959 461.88584 14700 0 -76499.959 0 -76499.959 461.88584 14800 0 -76499.959 0 -76499.959 461.88584 14900 0 -76499.959 0 -76499.959 461.88584 15000 0 -76499.959 0 -76499.959 461.88584 15100 0 -76499.959 0 -76499.959 461.88584 15200 0 -76499.959 0 -76499.959 461.88584 15300 0 -76499.959 0 -76499.959 461.88584 15400 0 -76499.959 0 -76499.959 461.88584 15500 0 -76499.959 0 -76499.959 461.88584 15600 0 -76499.959 0 -76499.959 461.88584 15700 0 -76499.959 0 -76499.959 461.88584 15800 0 -76499.959 0 -76499.959 461.88584 15900 0 -76499.959 0 -76499.959 461.88584 16000 0 -76499.959 0 -76499.959 461.88584 16100 0 -76499.959 0 -76499.959 461.88584 16200 0 -76499.959 0 -76499.959 461.88584 16300 0 -76499.959 0 -76499.959 461.88584 16400 0 -76499.959 0 -76499.959 461.88584 16500 0 -76499.959 0 -76499.959 461.88584 16600 0 -76499.959 0 -76499.959 461.88584 16700 0 -76499.959 0 -76499.959 461.88584 16800 0 -76499.959 0 -76499.959 461.88584 16900 0 -76499.959 0 -76499.959 461.88584 17000 0 -76499.959 0 -76499.959 461.88584 17100 0 -76499.959 0 -76499.959 461.88584 17200 0 -76499.959 0 -76499.959 461.88584 17300 0 -76499.959 0 -76499.959 461.88584 17400 0 -76499.959 0 -76499.959 461.88584 17500 0 -76499.959 0 -76499.959 461.88584 17600 0 -76499.959 0 -76499.959 461.88584 17700 0 -76499.959 0 -76499.959 461.88584 17800 0 -76499.959 0 -76499.959 461.88584 17900 0 -76499.959 0 -76499.959 461.88584 18000 0 -76499.959 0 -76499.959 461.88584 18100 0 -76499.959 0 -76499.959 461.88584 18200 0 -76499.959 0 -76499.959 461.88584 18300 0 -76499.959 0 -76499.959 461.88584 18400 0 -76499.959 0 -76499.959 461.88584 18500 0 -76499.959 0 -76499.959 461.88584 18600 0 -76499.959 0 -76499.959 461.88584 18700 0 -76499.959 0 -76499.959 461.88584 18800 0 -76499.959 0 -76499.959 461.88584 18900 0 -76499.959 0 -76499.959 461.88584 19000 0 -76499.959 0 -76499.959 461.88584 19100 0 -76499.959 0 -76499.959 461.88584 19200 0 -76499.959 0 -76499.959 461.88584 19300 0 -76499.959 0 -76499.959 461.88584 19400 0 -76499.959 0 -76499.959 461.88584 19500 0 -76499.959 0 -76499.959 461.88584 19600 0 -76499.959 0 -76499.959 461.88584 19700 0 -76499.959 0 -76499.959 461.88584 19800 0 -76499.959 0 -76499.959 461.88584 19900 0 -76499.959 0 -76499.959 461.88584 20000 0 -76499.959 0 -76499.959 461.88584 20100 0 -76499.959 0 -76499.959 461.88584 20200 0 -76499.959 0 -76499.959 461.88584 20300 0 -76499.959 0 -76499.959 461.88584 20400 0 -76499.959 0 -76499.959 461.88584 20500 0 -76499.959 0 -76499.959 461.88584 20600 0 -76499.959 0 -76499.959 461.88584 20700 0 -76499.959 0 -76499.959 461.88584 20800 0 -76499.959 0 -76499.959 461.88584 20900 0 -76499.959 0 -76499.959 461.88584 21000 0 -76499.959 0 -76499.959 461.88584 21100 0 -76499.959 0 -76499.959 461.88584 21200 0 -76499.959 0 -76499.959 461.88584 21300 0 -76499.959 0 -76499.959 461.88584 21400 0 -76499.959 0 -76499.959 461.88584 21500 0 -76499.959 0 -76499.959 461.88584 21600 0 -76499.959 0 -76499.959 461.88584 21700 0 -76499.959 0 -76499.959 461.88584 21800 0 -76499.959 0 -76499.959 461.88584 21900 0 -76499.959 0 -76499.959 461.88584 22000 0 -76499.959 0 -76499.959 461.88584 22100 0 -76499.959 0 -76499.959 461.88584 22200 0 -76499.959 0 -76499.959 461.88584 22300 0 -76499.959 0 -76499.959 461.88584 22400 0 -76499.959 0 -76499.959 461.88584 22500 0 -76499.959 0 -76499.959 461.88584 22600 0 -76499.959 0 -76499.959 461.88584 22700 0 -76499.959 0 -76499.959 461.88584 22800 0 -76499.959 0 -76499.959 461.88584 22900 0 -76499.959 0 -76499.959 461.88584 22907 0 -76499.959 0 -76499.959 461.88584 Loop time of 423.695 on 32 procs for 11112 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.9592153 -76499.9592153 -76499.9592153 Force two-norm initial, final = 0.036581 0.0365808 Force max component initial, final = 0.0119527 0.0119525 Final line search alpha, max atom move = 0.0130725 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.09 | 349.21 | 387.61 | 248.6 | 82.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.59 | 61.519 | 146.77 | 524.1 | 14.52 Output | 0.010988 | 0.011192 | 0.012001 | 0.2 | 0.00 Modify | 0.12974 | 0.23522 | 0.38937 | 14.7 | 0.06 Other | | 12.72 | | | 3.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39747 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22907 0 -76499.959 0 -76499.959 461.88584 152119.73 23000 0 -76500.155 0 -76500.155 -20.297443 152146.52 23100 0 -76500.155 0 -76500.155 -0.98294105 152145.33 23200 0 -76500.155 0 -76500.155 -0.13831826 152144.76 23300 0 -76500.156 0 -76500.156 -0.21251958 152144.11 23400 0 -76500.156 0 -76500.156 1.1934972 152143.89 23500 0 -76500.156 0 -76500.156 -0.10387978 152143.92 23600 0 -76500.156 0 -76500.156 0.52930353 152143.82 23700 0 -76500.156 0 -76500.156 0.0088920543 152143.82 23800 0 -76500.156 0 -76500.156 0.42963033 152143.58 23900 0 -76500.156 0 -76500.156 -0.020376114 152143.57 24000 0 -76500.156 0 -76500.156 0.066309317 152143.56 24100 0 -76500.156 0 -76500.156 -1.0226699 152143.55 24200 0 -76500.156 0 -76500.156 -0.16236982 152143.49 24300 0 -76500.156 0 -76500.156 0.40218183 152143.44 24400 0 -76500.156 0 -76500.156 -0.40356841 152143.35 24500 0 -76500.156 0 -76500.156 0.013369462 152143.31 24600 0 -76500.156 0 -76500.156 -6.2997591 152143.59 24700 0 -76500.156 0 -76500.156 -0.008951788 152143.23 24800 0 -76500.156 0 -76500.156 0.11621374 152143.22 24900 0 -76500.156 0 -76500.156 -0.1729464 152143.21 25000 0 -76500.156 0 -76500.156 0.17604143 152143.2 25100 0 -76500.156 0 -76500.156 -0.0056712194 152143.19 25200 0 -76500.156 0 -76500.156 -0.65975341 152143.23 25300 0 -76500.156 0 -76500.156 -0.011688532 152143.11 25400 0 -76500.156 0 -76500.156 -0.0062165574 152143.1 25500 0 -76500.156 0 -76500.156 0.64814809 152143.06 25600 0 -76500.156 0 -76500.156 -0.02673271 152143.08 25700 0 -76500.156 0 -76500.156 -0.028526868 152143.06 25800 0 -76500.156 0 -76500.156 0.012414021 152143.06 25900 0 -76500.156 0 -76500.156 0.054141884 152143.06 26000 0 -76500.156 0 -76500.156 -0.051828226 152143.06 26100 0 -76500.156 0 -76500.156 -0.01796455 152143.06 26200 0 -76500.156 0 -76500.156 -0.11885874 152143.07 26300 0 -76500.156 0 -76500.156 0.26158929 152143.05 26400 0 -76500.156 0 -76500.156 -0.010837133 152143.06 26500 0 -76500.156 0 -76500.156 0.1490036 152143.06 26600 0 -76500.156 0 -76500.156 -0.0019068489 152143.06 26700 0 -76500.156 0 -76500.156 0.16948252 152143.08 26800 0 -76500.156 0 -76500.156 0.14169392 152143.07 26900 0 -76500.156 0 -76500.156 -0.10376434 152143.09 27000 0 -76500.156 0 -76500.156 0.077673858 152143.08 27100 0 -76500.156 0 -76500.156 0.31702704 152143.07 27200 0 -76500.156 0 -76500.156 -0.16410837 152143.09 27300 0 -76500.156 0 -76500.156 -0.093913717 152143.09 27400 0 -76500.156 0 -76500.156 0.01613448 152143.09 27500 0 -76500.156 0 -76500.156 -0.19684576 152143.1 27600 0 -76500.156 0 -76500.156 0.0020247161 152143.09 27700 0 -76500.156 0 -76500.156 0.06057146 152143.08 27800 0 -76500.156 0 -76500.156 -0.073278137 152143.09 27900 0 -76500.156 0 -76500.156 -0.054814629 152143.08 28000 0 -76500.156 0 -76500.156 0.016360245 152143.08 28100 0 -76500.156 0 -76500.156 -0.10190602 152143.09 28200 0 -76500.156 0 -76500.156 0.014406031 152143.09 28300 0 -76500.156 0 -76500.156 0.09538895 152143.08 28400 0 -76500.156 0 -76500.156 -0.0022226948 152143.09 28500 0 -76500.156 0 -76500.156 -0.0036500399 152143.09 28600 0 -76500.156 0 -76500.156 -0.0074571944 152143.09 28700 0 -76500.156 0 -76500.156 -0.074650141 152143.09 28800 0 -76500.156 0 -76500.156 0.011723809 152143.08 28900 0 -76500.156 0 -76500.156 0.27442147 152143.07 29000 0 -76500.156 0 -76500.156 0.041440078 152143.08 29100 0 -76500.156 0 -76500.156 0.032117602 152143.08 29200 0 -76500.156 0 -76500.156 0.024395606 152143.08 29300 0 -76500.156 0 -76500.156 0.0089684321 152143.08 29400 0 -76500.156 0 -76500.156 0.17222342 152143.07 29500 0 -76500.156 0 -76500.156 0.18018839 152143.07 29600 0 -76500.156 0 -76500.156 0.033631656 152143.08 29700 0 -76500.156 0 -76500.156 -0.060368332 152143.09 29800 0 -76500.156 0 -76500.156 -0.12031504 152143.09 29900 0 -76500.156 0 -76500.156 0.058731617 152143.08 30000 0 -76500.156 0 -76500.156 0.054140679 152143.08 30100 0 -76500.156 0 -76500.156 0.40216541 152143.06 30200 0 -76500.156 0 -76500.156 -0.0016792053 152143.08 30300 0 -76500.156 0 -76500.156 0.016450801 152143.08 30400 0 -76500.156 0 -76500.156 0.0765201 152143.08 30500 0 -76500.156 0 -76500.156 0.080222077 152143.08 30600 0 -76500.156 0 -76500.156 -0.0059550946 152143.09 30700 0 -76500.156 0 -76500.156 -0.046252402 152143.09 30800 0 -76500.156 0 -76500.156 -0.0093215024 152143.09 30900 0 -76500.156 0 -76500.156 -0.021221789 152143.09 31000 0 -76500.156 0 -76500.156 0.016673848 152143.08 31100 0 -76500.156 0 -76500.156 0.076539889 152143.08 31200 0 -76500.156 0 -76500.156 -0.031532242 152143.09 31300 0 -76500.156 0 -76500.156 0.0012167745 152143.09 31400 0 -76500.156 0 -76500.156 -0.0029422484 152143.09 31500 0 -76500.156 0 -76500.156 -0.03317667 152143.09 31524 0 -76500.156 0 -76500.156 0.05889053 152143.08 Loop time of 123.806 on 32 procs for 8617 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9592153 -76500.1559187 -76500.1559187 Force two-norm initial, final = 331.56 0.0126793 Force max component initial, final = 303.813 0.00975612 Final line search alpha, max atom move = 8.46524e-05 8.25879e-07 Iterations, force evaluations = 8617 24780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.926 | 89.409 | 97.172 | 95.0 | 72.22 Neigh | 5.081 | 11.098 | 13.173 | 83.0 | 8.96 Comm | 8.272 | 16.747 | 38.25 | 253.5 | 13.53 Output | 0.0084844 | 0.0085975 | 0.0091915 | 0.1 | 0.01 Modify | 0.033009 | 0.062101 | 0.10206 | 8.0 | 0.05 Other | | 6.481 | | | 5.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.6 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090546 Ave neighs/atom = 126.221 Neighbor list builds = 6129 Dangerous builds = 4511 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31524 0 -76500.156 0 -76500.156 0.05889053 152143.08 31529 0 -76500.156 0 -76500.156 -0.00042962878 152143.09 Loop time of 0.110581 on 32 procs for 5 steps with 8640 atoms 73.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.1559187 -76500.1559187 -76500.1559187 Force two-norm initial, final = 0.0126801 0.00307472 Force max component initial, final = 0.00975052 0.00219254 Final line search alpha, max atom move = 0.000976562 2.14115e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056137 | 0.075207 | 0.083537 | 3.3 | 68.01 Neigh | 0.0016561 | 0.0036325 | 0.0043089 | 1.5 | 3.28 Comm | 0.0063794 | 0.014089 | 0.032359 | 7.3 | 12.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 5.8331e-05 | 0.00020242 | 0.5 | 0.05 Other | | 0.01759 | | | 15.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.6 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090546 Ave neighs/atom = 126.221 Neighbor list builds = 2 Dangerous builds = 1 print "GAMMA: $a $b ${ener}" GAMMA: 1 20 -76500.1559187402 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 21*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-21y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76145.46 0 -76145.46 4127.4432 100 0 -76492.549 0 -76492.549 -4259.0928 200 0 -76498.979 0 -76498.979 -3430.3104 300 0 -76499.292 0 -76499.292 -2825.7091 400 0 -76499.755 0 -76499.755 -1506.2938 500 0 -76499.842 0 -76499.842 -1101.2813 600 0 -76499.944 0 -76499.944 -345.28834 700 0 -76499.954 0 -76499.954 -250.22015 800 0 -76499.96 0 -76499.96 -183.65794 900 0 -76499.968 0 -76499.968 -75.699282 1000 0 -76499.978 0 -76499.978 97.826306 1100 0 -76499.983 0 -76499.983 195.04835 1200 0 -76499.987 0 -76499.987 317.54242 1300 0 -76499.989 0 -76499.989 360.04562 1400 0 -76499.993 0 -76499.993 688.40121 1500 0 -76499.993 0 -76499.993 711.68633 1600 0 -76499.993 0 -76499.993 724.73424 1700 0 -76499.993 0 -76499.993 729.51473 1800 0 -76499.993 0 -76499.993 734.52415 1900 0 -76499.993 0 -76499.993 756.81266 2000 0 -76499.993 0 -76499.993 757.83629 2100 0 -76499.993 0 -76499.993 758.54672 2200 0 -76499.993 0 -76499.993 758.96061 2300 0 -76499.993 0 -76499.993 759.11565 2400 0 -76499.993 0 -76499.993 760.12974 2500 0 -76499.993 0 -76499.993 760.37376 2600 0 -76499.993 0 -76499.993 760.92054 2700 0 -76499.993 0 -76499.993 761.4112 2800 0 -76499.993 0 -76499.993 761.46449 2900 0 -76499.993 0 -76499.993 761.60653 3000 0 -76499.993 0 -76499.993 761.70266 3100 0 -76499.993 0 -76499.993 761.72144 3200 0 -76499.993 0 -76499.993 761.73969 3238 0 -76499.993 0 -76499.993 761.74668 Loop time of 58.9492 on 32 procs for 3238 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76145.45955 -76499.9934587 -76499.9934587 Force two-norm initial, final = 198.209 9.99719e-05 Force max component initial, final = 24.7476 1.38803e-05 Final line search alpha, max atom move = 1 1.38803e-05 Iterations, force evaluations = 3238 13741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.633 | 48.21 | 53.732 | 93.3 | 81.78 Neigh | 0.0016623 | 0.0036837 | 0.0045052 | 1.5 | 0.01 Comm | 3.9033 | 8.6419 | 20.24 | 187.8 | 14.66 Output | 0.0030737 | 0.0031635 | 0.0033906 | 0.1 | 0.01 Modify | 0.017953 | 0.030368 | 0.049508 | 4.2 | 0.05 Other | | 2.06 | | | 3.49 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2620 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.8 ave 39691 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090200 Ave neighs/atom = 126.181 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3238 0 -76499.993 0 -76499.993 761.74668 3240 0 -76499.993 0 -76499.993 761.7475 Loop time of 0.0342567 on 32 procs for 2 steps with 8640 atoms 58.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9934587 -76499.9934587 -76499.9934587 Force two-norm initial, final = 9.99719e-05 7.81721e-05 Force max component initial, final = 1.38803e-05 1.83834e-05 Final line search alpha, max atom move = 1 1.83834e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012972 | 0.018159 | 0.020578 | 1.8 | 53.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013511 | 0.003412 | 0.0078321 | 3.6 | 9.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.4e-05 | 2.861e-05 | 0.2 | 0.04 Other | | 0.01267 | | | 36.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39748 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3240 0 -76499.993 0 -76499.993 761.7475 152119.73 3300 0 -76500.183 0 -76500.183 -1.3030389 152162.89 3400 0 -76500.183 0 -76500.183 -4.8961294 152162.51 3500 0 -76500.184 0 -76500.184 0.56343688 152162.3 3600 0 -76500.184 0 -76500.184 0.050396044 152162.35 3700 0 -76500.184 0 -76500.184 0.19483504 152162.35 3800 0 -76500.184 0 -76500.184 0.10912646 152162.37 3900 0 -76500.184 0 -76500.184 0.15987548 152162.38 4000 0 -76500.184 0 -76500.184 -0.25700558 152162.52 4100 0 -76500.184 0 -76500.184 0.39702511 152162.49 4200 0 -76500.184 0 -76500.184 1.0532239 152162.46 4300 0 -76500.184 0 -76500.184 0.098527828 152162.51 4400 0 -76500.184 0 -76500.184 -0.76578562 152162.57 4500 0 -76500.184 0 -76500.184 -0.4573333 152162.62 4600 0 -76500.184 0 -76500.184 -0.3419596 152162.62 4700 0 -76500.184 0 -76500.184 1.0438943 152162.55 4800 0 -76500.184 0 -76500.184 -0.35759119 152162.63 4900 0 -76500.184 0 -76500.184 0.32700859 152162.6 5000 0 -76500.184 0 -76500.184 -0.23612695 152162.64 5100 0 -76500.184 0 -76500.184 -0.64445513 152162.69 5200 0 -76500.184 0 -76500.184 0.028020946 152162.66 5300 0 -76500.184 0 -76500.184 0.012437557 152162.66 5400 0 -76500.184 0 -76500.184 -0.012194493 152162.67 5500 0 -76500.184 0 -76500.184 -0.051630693 152162.69 5600 0 -76500.184 0 -76500.184 -0.04551834 152162.69 5700 0 -76500.184 0 -76500.184 0.029839539 152162.92 5800 0 -76500.184 0 -76500.184 -0.11732924 152162.88 5900 0 -76500.184 0 -76500.184 0.088553661 152162.86 6000 0 -76500.184 0 -76500.184 0.15157247 152162.85 6100 0 -76500.184 0 -76500.184 0.0077197834 152162.85 6200 0 -76500.184 0 -76500.184 0.54644629 152162.82 6300 0 -76500.184 0 -76500.184 -0.040607471 152162.85 6400 0 -76500.184 0 -76500.184 0.009467718 152162.85 6500 0 -76500.184 0 -76500.184 -0.0025584816 152162.85 6600 0 -76500.184 0 -76500.184 0.63791139 152162.82 6700 0 -76500.184 0 -76500.184 -0.010420115 152162.85 6800 0 -76500.184 0 -76500.184 0.011074691 152162.85 6900 0 -76500.184 0 -76500.184 0.022731586 152162.85 7000 0 -76500.184 0 -76500.184 -0.0012811488 152162.86 7100 0 -76500.184 0 -76500.184 0.0055244195 152162.86 7200 0 -76500.184 0 -76500.184 -0.041181657 152162.86 7300 0 -76500.184 0 -76500.184 -0.10138112 152162.86 7400 0 -76500.184 0 -76500.184 -0.22590232 152162.88 7500 0 -76500.184 0 -76500.184 -0.15343685 152162.87 7600 0 -76500.184 0 -76500.184 -0.063774152 152162.87 7700 0 -76500.184 0 -76500.184 -0.10311146 152162.87 7800 0 -76500.184 0 -76500.184 -0.25066362 152162.87 7900 0 -76500.184 0 -76500.184 -0.2288766 152162.87 8000 0 -76500.184 0 -76500.184 -0.032921283 152162.86 8100 0 -76500.184 0 -76500.184 -0.16832252 152162.87 8200 0 -76500.184 0 -76500.184 -0.11468316 152162.87 8300 0 -76500.184 0 -76500.184 -0.19771517 152162.87 8400 0 -76500.184 0 -76500.184 -0.03400762 152162.87 8500 0 -76500.184 0 -76500.184 -0.042274004 152162.87 8600 0 -76500.184 0 -76500.184 -0.063271657 152162.87 8700 0 -76500.184 0 -76500.184 -0.11883363 152162.87 8800 0 -76500.184 0 -76500.184 -0.0360834 152162.87 8900 0 -76500.184 0 -76500.184 -0.10331485 152162.87 9000 0 -76500.184 0 -76500.184 -0.083587227 152162.87 9100 0 -76500.184 0 -76500.184 -0.093027691 152162.87 9200 0 -76500.184 0 -76500.184 -0.067081217 152162.87 9300 0 -76500.184 0 -76500.184 -0.076978668 152162.87 9400 0 -76500.184 0 -76500.184 -0.15208147 152162.87 9500 0 -76500.184 0 -76500.184 -0.055329827 152162.87 9600 0 -76500.184 0 -76500.184 -0.1071971 152162.87 9700 0 -76500.184 0 -76500.184 -0.067619976 152162.87 9800 0 -76500.184 0 -76500.184 -0.055586779 152162.87 9900 0 -76500.184 0 -76500.184 -0.030317188 152162.87 10000 0 -76500.184 0 -76500.184 -0.062421672 152162.87 10100 0 -76500.184 0 -76500.184 -0.035254074 152162.87 10200 0 -76500.184 0 -76500.184 -0.19622655 152162.88 10300 0 -76500.184 0 -76500.184 -0.020134398 152162.87 10400 0 -76500.184 0 -76500.184 -0.017912423 152162.87 10500 0 -76500.184 0 -76500.184 -0.23545869 152162.88 10600 0 -76500.184 0 -76500.184 0.0087138796 152162.86 10700 0 -76500.184 0 -76500.184 -0.029419673 152162.87 10800 0 -76500.184 0 -76500.184 -0.20493492 152162.88 10877 0 -76500.184 0 -76500.184 -0.26644548 152162.88 Loop time of 115.051 on 32 procs for 7637 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9934587 -76500.1841546 -76500.1841546 Force two-norm initial, final = 336.236 0.0450091 Force max component initial, final = 320.048 0.0333049 Final line search alpha, max atom move = 1.84188e-05 6.13435e-07 Iterations, force evaluations = 7637 21021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.572 | 77.358 | 82.868 | 65.5 | 67.24 Neigh | 7.7461 | 16.976 | 20.288 | 103.0 | 14.75 Comm | 7.7846 | 15.016 | 33.398 | 227.8 | 13.05 Output | 0.0075085 | 0.0076322 | 0.008178 | 0.1 | 0.01 Modify | 0.028094 | 0.051722 | 0.081293 | 6.6 | 0.04 Other | | 5.643 | | | 4.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 9345 Dangerous builds = 8260 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10877 0 -76500.184 0 -76500.184 -0.26644548 152162.88 10900 0 -76500.184 0 -76500.184 0.00056692183 152162.87 11000 0 -76500.184 0 -76500.184 0.041231506 152162.86 11100 0 -76500.184 0 -76500.184 -0.065437351 152162.87 11200 0 -76500.184 0 -76500.184 0.18488879 152162.86 11300 0 -76500.184 0 -76500.184 0.014515987 152162.87 11400 0 -76500.184 0 -76500.184 0.061538583 152162.87 11500 0 -76500.184 0 -76500.184 0.0090337443 152162.87 11574 0 -76500.184 0 -76500.184 -0.057891932 152162.87 Loop time of 10.3909 on 32 procs for 697 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.1841546 -76500.1841585 -76500.1841585 Force two-norm initial, final = 0.0450059 0.0253066 Force max component initial, final = 0.033286 0.0183839 Final line search alpha, max atom move = 5.15183e-05 9.47107e-07 Iterations, force evaluations = 697 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.953 | 7.601 | 8.2814 | 28.8 | 73.15 Neigh | 0.37458 | 0.81969 | 0.97827 | 22.6 | 7.89 Comm | 0.67111 | 1.3952 | 3.2451 | 75.5 | 13.43 Output | 0.00064397 | 0.00066983 | 0.00071073 | 0.1 | 0.01 Modify | 0.0028183 | 0.0054358 | 0.0086625 | 2.4 | 0.05 Other | | 0.5689 | | | 5.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 452 Dangerous builds = 322 print "GAMMA: $a $b ${ener}" GAMMA: 1 21 -76500.1841585215 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 22*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-22y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76141.646 0 -76141.646 4190.2865 100 0 -76492.008 0 -76492.008 -4181.8598 200 0 -76498.747 0 -76498.747 -3839.5247 300 0 -76499.363 0 -76499.363 -2633.3027 400 0 -76499.624 0 -76499.624 -1896.7855 500 0 -76499.766 0 -76499.766 -1354.8795 600 0 -76499.788 0 -76499.788 -1303.6321 700 0 -76499.869 0 -76499.869 -842.43205 800 0 -76499.969 0 -76499.969 355.25032 900 0 -76499.975 0 -76499.975 702.62661 1000 0 -76499.976 0 -76499.976 751.52896 1100 0 -76499.976 0 -76499.976 755.53865 1200 0 -76499.976 0 -76499.976 752.66231 1224 0 -76499.976 0 -76499.976 752.464 Loop time of 16.9199 on 32 procs for 1224 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76141.6455564 -76499.9755169 -76499.9755169 Force two-norm initial, final = 200.53 9.26521e-05 Force max component initial, final = 25.1461 1.27157e-05 Final line search alpha, max atom move = 1 1.27157e-05 Iterations, force evaluations = 1224 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7967 | 13.674 | 15.281 | 50.0 | 80.82 Neigh | 0.0016623 | 0.0036835 | 0.0045009 | 1.5 | 0.02 Comm | 1.1701 | 2.5296 | 5.7311 | 96.2 | 14.95 Output | 0.001116 | 0.0011661 | 0.0012224 | 0.1 | 0.01 Modify | 0.0050542 | 0.008795 | 0.014895 | 2.4 | 0.05 Other | | 0.7024 | | | 4.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2618.25 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.1 ave 39717 max 17816 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090147 Ave neighs/atom = 126.174 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1224 0 -76499.976 0 -76499.976 752.464 1225 0 -76499.976 0 -76499.976 752.46382 Loop time of 0.0269525 on 32 procs for 1 steps with 8640 atoms 50.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9755169 -76499.9755169 -76499.9755169 Force two-norm initial, final = 9.26521e-05 4.66413e-05 Force max component initial, final = 1.27157e-05 5.94783e-06 Final line search alpha, max atom move = 1 5.94783e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079427 | 0.011202 | 0.012848 | 1.5 | 41.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081873 | 0.0022031 | 0.004926 | 2.8 | 8.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.3165e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01354 | | | 50.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1225 0 -76499.976 0 -76499.976 752.46382 152119.73 1300 0 -76500.162 0 -76500.162 -0.58508881 152161.85 1400 0 -76500.162 0 -76500.162 -0.072507618 152161.93 1500 0 -76500.163 0 -76500.163 0.58694215 152161.84 1600 0 -76500.163 0 -76500.163 -1.3975735 152162.02 1700 0 -76500.163 0 -76500.163 -0.42813834 152162.02 1800 0 -76500.163 0 -76500.163 -0.013828702 152162.02 1900 0 -76500.163 0 -76500.163 -0.011756729 152162.09 2000 0 -76500.163 0 -76500.163 -0.060354462 152162.25 2100 0 -76500.163 0 -76500.163 0.014369945 152162.27 2200 0 -76500.163 0 -76500.163 0.0039269349 152162.29 2300 0 -76500.163 0 -76500.163 -0.0016685827 152162.3 2400 0 -76500.163 0 -76500.163 0.063727687 152162.3 2500 0 -76500.163 0 -76500.163 -0.039279489 152162.31 2600 0 -76500.163 0 -76500.163 -0.031328859 152162.31 2700 0 -76500.163 0 -76500.163 0.035180006 152162.32 2800 0 -76500.163 0 -76500.163 0.013864569 152162.32 2900 0 -76500.163 0 -76500.163 -0.0076549293 152162.32 3000 0 -76500.163 0 -76500.163 -0.0045456006 152162.32 3100 0 -76500.163 0 -76500.163 -0.0025835399 152162.31 3200 0 -76500.163 0 -76500.163 -0.090122566 152162.32 3300 0 -76500.163 0 -76500.163 -0.029560171 152162.32 3400 0 -76500.163 0 -76500.163 0.025350891 152162.32 3500 0 -76500.163 0 -76500.163 0.051289091 152162.31 3600 0 -76500.163 0 -76500.163 1.9866756 152162.2 3700 0 -76500.163 0 -76500.163 -0.070282439 152162.32 3800 0 -76500.163 0 -76500.163 0.0086582191 152162.31 3900 0 -76500.163 0 -76500.163 0.037786155 152162.3 4000 0 -76500.163 0 -76500.163 -0.040833455 152162.3 4100 0 -76500.163 0 -76500.163 -0.0014847437 152162.3 4200 0 -76500.163 0 -76500.163 0.014546736 152162.3 4300 0 -76500.163 0 -76500.163 0.0028273961 152162.3 4400 0 -76500.163 0 -76500.163 -0.026307908 152162.3 4500 0 -76500.163 0 -76500.163 -0.0096497193 152162.31 4600 0 -76500.163 0 -76500.163 0.0042816389 152162.31 4700 0 -76500.163 0 -76500.163 0.046428975 152162.31 4800 0 -76500.163 0 -76500.163 0.0053170462 152162.32 4900 0 -76500.163 0 -76500.163 0.012805155 152162.32 5000 0 -76500.163 0 -76500.163 0.013763798 152162.32 5100 0 -76500.163 0 -76500.163 0.0092044655 152162.32 5200 0 -76500.163 0 -76500.163 0.0080816008 152162.32 5300 0 -76500.163 0 -76500.163 0.0055041958 152162.32 5400 0 -76500.163 0 -76500.163 0.0094576994 152162.31 5500 0 -76500.163 0 -76500.163 0.025805219 152162.3 5600 0 -76500.163 0 -76500.163 0.016750428 152162.29 5700 0 -76500.163 0 -76500.163 0.018130651 152162.29 5800 0 -76500.163 0 -76500.163 0.036641852 152162.29 5900 0 -76500.163 0 -76500.163 0.0046281175 152162.29 6000 0 -76500.163 0 -76500.163 -0.0021859651 152162.3 6100 0 -76500.163 0 -76500.163 0.00047097449 152162.3 6200 0 -76500.163 0 -76500.163 -0.12333934 152162.31 6273 0 -76500.163 0 -76500.163 -0.0002459302 152162.31 Loop time of 47.1868 on 32 procs for 5048 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9755169 -76500.1627785 -76500.1627785 Force two-norm initial, final = 333.191 9.62587e-05 Force max component initial, final = 316.976 5.32352e-05 Final line search alpha, max atom move = 1 5.32352e-05 Iterations, force evaluations = 5048 10096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.122 | 35.941 | 39.634 | 71.1 | 76.17 Neigh | 0.9051 | 1.9875 | 2.3738 | 35.3 | 4.21 Comm | 2.9687 | 6.5189 | 15.086 | 163.5 | 13.82 Output | 0.004827 | 0.0049164 | 0.0053267 | 0.1 | 0.01 Modify | 0.013064 | 0.02477 | 0.040718 | 4.9 | 0.05 Other | | 2.71 | | | 5.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 1092 Dangerous builds = 678 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6273 0 -76500.163 0 -76500.163 -0.0002459302 152162.31 6300 0 -76500.163 0 -76500.163 0.00022482347 152162.31 6305 0 -76500.163 0 -76500.163 -0.00027852644 152162.31 Loop time of 0.301854 on 32 procs for 32 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1627785 -76500.1627785 -76500.1627785 Force two-norm initial, final = 9.62423e-05 8.76401e-05 Force max component initial, final = 5.32051e-05 3.13856e-05 Final line search alpha, max atom move = 1 3.13856e-05 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16722 | 0.22897 | 0.25406 | 6.2 | 75.85 Neigh | 0.0016508 | 0.0036309 | 0.0043101 | 1.5 | 1.20 Comm | 0.018054 | 0.040875 | 0.096915 | 13.3 | 13.54 Output | 8.9884e-05 | 9.9711e-05 | 0.00010896 | 0.0 | 0.03 Modify | 7.844e-05 | 0.00016124 | 0.00026035 | 0.4 | 0.05 Other | | 0.02812 | | | 9.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17972 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 2 Dangerous builds = 1 print "GAMMA: $a $b ${ener}" GAMMA: 1 22 -76500.162778547 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 23*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-23y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76142.263 0 -76142.263 4180.0913 100 0 -76492.127 0 -76492.127 -4196.5169 200 0 -76498.948 0 -76498.948 -3464.3344 300 0 -76499.45 0 -76499.45 -2464.4629 400 0 -76499.649 0 -76499.649 -1903.8774 500 0 -76499.779 0 -76499.779 -1389.9674 600 0 -76499.788 0 -76499.788 -1359.9428 700 0 -76499.967 0 -76499.967 -48.675052 800 0 -76499.973 0 -76499.973 73.431992 900 0 -76499.973 0 -76499.973 77.294213 1000 0 -76499.973 0 -76499.973 77.294213 1100 0 -76499.973 0 -76499.973 77.294213 1200 0 -76499.973 0 -76499.973 77.294213 1300 0 -76499.973 0 -76499.973 77.294213 1400 0 -76499.973 0 -76499.973 77.294213 1500 0 -76499.973 0 -76499.973 77.294213 1600 0 -76499.973 0 -76499.973 77.294213 1700 0 -76499.973 0 -76499.973 77.294213 1800 0 -76499.973 0 -76499.973 77.294213 1900 0 -76499.973 0 -76499.973 77.294213 2000 0 -76499.973 0 -76499.973 77.294213 2100 0 -76499.973 0 -76499.973 77.294213 2200 0 -76499.973 0 -76499.973 77.294213 2300 0 -76499.973 0 -76499.973 77.294213 2400 0 -76499.973 0 -76499.973 77.294213 2500 0 -76499.973 0 -76499.973 77.294213 2600 0 -76499.973 0 -76499.973 77.294213 2700 0 -76499.973 0 -76499.973 77.294213 2800 0 -76499.973 0 -76499.973 77.294213 2900 0 -76499.973 0 -76499.973 77.294213 3000 0 -76499.973 0 -76499.973 77.294213 3100 0 -76499.973 0 -76499.973 77.294213 3200 0 -76499.973 0 -76499.973 77.294213 3300 0 -76499.973 0 -76499.973 77.294213 3400 0 -76499.973 0 -76499.973 77.294213 3500 0 -76499.973 0 -76499.973 77.294213 3600 0 -76499.973 0 -76499.973 77.294213 3700 0 -76499.973 0 -76499.973 77.294213 3800 0 -76499.973 0 -76499.973 77.294213 3900 0 -76499.973 0 -76499.973 77.294213 4000 0 -76499.973 0 -76499.973 77.294213 4100 0 -76499.973 0 -76499.973 77.294213 4200 0 -76499.973 0 -76499.973 77.294213 4300 0 -76499.973 0 -76499.973 77.294213 4400 0 -76499.973 0 -76499.973 77.294213 4500 0 -76499.973 0 -76499.973 77.294213 4600 0 -76499.973 0 -76499.973 77.294213 4700 0 -76499.973 0 -76499.973 77.294213 4800 0 -76499.973 0 -76499.973 77.294213 4900 0 -76499.973 0 -76499.973 77.294213 5000 0 -76499.973 0 -76499.973 77.294213 5100 0 -76499.973 0 -76499.973 77.294213 5200 0 -76499.973 0 -76499.973 77.294213 5300 0 -76499.973 0 -76499.973 77.294213 5400 0 -76499.973 0 -76499.973 77.294213 5500 0 -76499.973 0 -76499.973 77.294213 5600 0 -76499.973 0 -76499.973 77.294213 5700 0 -76499.973 0 -76499.973 77.294213 5800 0 -76499.973 0 -76499.973 77.294213 5900 0 -76499.973 0 -76499.973 77.294213 6000 0 -76499.973 0 -76499.973 77.294213 6100 0 -76499.973 0 -76499.973 77.294213 6200 0 -76499.973 0 -76499.973 77.294213 6300 0 -76499.973 0 -76499.973 77.294213 6400 0 -76499.973 0 -76499.973 77.294213 6500 0 -76499.973 0 -76499.973 77.294213 6600 0 -76499.973 0 -76499.973 77.294213 6700 0 -76499.973 0 -76499.973 77.294213 6800 0 -76499.973 0 -76499.973 77.294213 6900 0 -76499.973 0 -76499.973 77.294213 7000 0 -76499.973 0 -76499.973 77.294213 7100 0 -76499.973 0 -76499.973 77.294213 7200 0 -76499.973 0 -76499.973 77.294213 7300 0 -76499.973 0 -76499.973 77.294213 7400 0 -76499.973 0 -76499.973 77.294213 7500 0 -76499.973 0 -76499.973 77.294213 7600 0 -76499.973 0 -76499.973 77.294213 7700 0 -76499.973 0 -76499.973 77.294213 7800 0 -76499.973 0 -76499.973 77.294213 7900 0 -76499.973 0 -76499.973 77.294213 8000 0 -76499.973 0 -76499.973 77.294213 8100 0 -76499.973 0 -76499.973 77.294213 8200 0 -76499.973 0 -76499.973 77.294213 8300 0 -76499.973 0 -76499.973 77.294213 8400 0 -76499.973 0 -76499.973 77.294213 8500 0 -76499.973 0 -76499.973 77.294213 8600 0 -76499.973 0 -76499.973 77.294213 8700 0 -76499.973 0 -76499.973 77.294213 8800 0 -76499.973 0 -76499.973 77.294213 8900 0 -76499.973 0 -76499.973 77.294213 9000 0 -76499.973 0 -76499.973 77.294213 9100 0 -76499.973 0 -76499.973 77.294213 9200 0 -76499.973 0 -76499.973 77.294213 9300 0 -76499.973 0 -76499.973 77.294213 9400 0 -76499.973 0 -76499.973 77.294213 9500 0 -76499.973 0 -76499.973 77.294213 9600 0 -76499.973 0 -76499.973 77.294213 9700 0 -76499.973 0 -76499.973 77.294213 9800 0 -76499.973 0 -76499.973 77.294213 9900 0 -76499.973 0 -76499.973 77.294213 10000 0 -76499.973 0 -76499.973 77.294213 10100 0 -76499.973 0 -76499.973 77.294213 10200 0 -76499.973 0 -76499.973 77.294213 10300 0 -76499.973 0 -76499.973 77.294213 10400 0 -76499.973 0 -76499.973 77.294213 10500 0 -76499.973 0 -76499.973 77.294213 10600 0 -76499.973 0 -76499.973 77.294213 10700 0 -76499.973 0 -76499.973 77.294213 10800 0 -76499.973 0 -76499.973 77.294213 10900 0 -76499.973 0 -76499.973 77.294213 11000 0 -76499.973 0 -76499.973 77.294213 11100 0 -76499.973 0 -76499.973 77.294213 11200 0 -76499.973 0 -76499.973 77.294213 11300 0 -76499.973 0 -76499.973 77.294213 11400 0 -76499.973 0 -76499.973 77.294213 11500 0 -76499.973 0 -76499.973 77.294213 11558 0 -76499.973 0 -76499.973 77.294213 Loop time of 430.329 on 32 procs for 11558 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76142.2626257 -76499.9734701 -76499.9734701 Force two-norm initial, final = 200.152 0.0508604 Force max component initial, final = 25.0814 0.0214966 Final line search alpha, max atom move = 0.0072686 0.00015625 Iterations, force evaluations = 11558 100007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.89 | 352.51 | 394.02 | 253.4 | 81.92 Neigh | 0.0017009 | 0.0037047 | 0.004503 | 1.5 | 0.00 Comm | 27.726 | 63.315 | 148.47 | 507.0 | 14.71 Output | 0.011234 | 0.011372 | 0.012233 | 0.2 | 0.00 Modify | 0.12923 | 0.22106 | 0.34251 | 11.3 | 0.05 Other | | 14.27 | | | 3.32 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2620 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.5 ave 39695 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090223 Ave neighs/atom = 126.183 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11558 0 -76499.973 0 -76499.973 77.294213 11600 0 -76499.973 0 -76499.973 77.294213 11700 0 -76499.973 0 -76499.973 77.294213 11800 0 -76499.973 0 -76499.973 77.294213 11900 0 -76499.973 0 -76499.973 77.294213 12000 0 -76499.973 0 -76499.973 77.294213 12100 0 -76499.973 0 -76499.973 77.294213 12200 0 -76499.973 0 -76499.973 77.294213 12300 0 -76499.973 0 -76499.973 77.294213 12400 0 -76499.973 0 -76499.973 77.294213 12500 0 -76499.973 0 -76499.973 77.294213 12600 0 -76499.973 0 -76499.973 77.294213 12700 0 -76499.973 0 -76499.973 77.294213 12800 0 -76499.973 0 -76499.973 77.294213 12900 0 -76499.973 0 -76499.973 77.294213 13000 0 -76499.973 0 -76499.973 77.294213 13100 0 -76499.973 0 -76499.973 77.294213 13200 0 -76499.973 0 -76499.973 77.294213 13300 0 -76499.973 0 -76499.973 77.294213 13400 0 -76499.973 0 -76499.973 77.294213 13500 0 -76499.973 0 -76499.973 77.294213 13600 0 -76499.973 0 -76499.973 77.294213 13700 0 -76499.973 0 -76499.973 77.294213 13800 0 -76499.973 0 -76499.973 77.294213 13900 0 -76499.973 0 -76499.973 77.294213 14000 0 -76499.973 0 -76499.973 77.294213 14100 0 -76499.973 0 -76499.973 77.294213 14200 0 -76499.973 0 -76499.973 77.294213 14300 0 -76499.973 0 -76499.973 77.294213 14400 0 -76499.973 0 -76499.973 77.294213 14500 0 -76499.973 0 -76499.973 77.294213 14600 0 -76499.973 0 -76499.973 77.294213 14700 0 -76499.973 0 -76499.973 77.294213 14800 0 -76499.973 0 -76499.973 77.294213 14900 0 -76499.973 0 -76499.973 77.294213 15000 0 -76499.973 0 -76499.973 77.294213 15100 0 -76499.973 0 -76499.973 77.294213 15200 0 -76499.973 0 -76499.973 77.294213 15300 0 -76499.973 0 -76499.973 77.294213 15400 0 -76499.973 0 -76499.973 77.294213 15500 0 -76499.973 0 -76499.973 77.294213 15600 0 -76499.973 0 -76499.973 77.294213 15700 0 -76499.973 0 -76499.973 77.294213 15800 0 -76499.973 0 -76499.973 77.294213 15900 0 -76499.973 0 -76499.973 77.294213 16000 0 -76499.973 0 -76499.973 77.294213 16100 0 -76499.973 0 -76499.973 77.294213 16200 0 -76499.973 0 -76499.973 77.294213 16300 0 -76499.973 0 -76499.973 77.294213 16400 0 -76499.973 0 -76499.973 77.294213 16500 0 -76499.973 0 -76499.973 77.294213 16600 0 -76499.973 0 -76499.973 77.294213 16700 0 -76499.973 0 -76499.973 77.294213 16800 0 -76499.973 0 -76499.973 77.294213 16900 0 -76499.973 0 -76499.973 77.294213 17000 0 -76499.973 0 -76499.973 77.294213 17100 0 -76499.973 0 -76499.973 77.294213 17200 0 -76499.973 0 -76499.973 77.294213 17300 0 -76499.973 0 -76499.973 77.294213 17400 0 -76499.973 0 -76499.973 77.294213 17500 0 -76499.973 0 -76499.973 77.294213 17600 0 -76499.973 0 -76499.973 77.294213 17700 0 -76499.973 0 -76499.973 77.294213 17800 0 -76499.973 0 -76499.973 77.294213 17900 0 -76499.973 0 -76499.973 77.294213 18000 0 -76499.973 0 -76499.973 77.294213 18100 0 -76499.973 0 -76499.973 77.294213 18200 0 -76499.973 0 -76499.973 77.294213 18300 0 -76499.973 0 -76499.973 77.294213 18400 0 -76499.973 0 -76499.973 77.294213 18500 0 -76499.973 0 -76499.973 77.294213 18600 0 -76499.973 0 -76499.973 77.294213 18700 0 -76499.973 0 -76499.973 77.294213 18800 0 -76499.973 0 -76499.973 77.294213 18900 0 -76499.973 0 -76499.973 77.294213 19000 0 -76499.973 0 -76499.973 77.294213 19100 0 -76499.973 0 -76499.973 77.294213 19200 0 -76499.973 0 -76499.973 77.294213 19300 0 -76499.973 0 -76499.973 77.294213 19400 0 -76499.973 0 -76499.973 77.294213 19500 0 -76499.973 0 -76499.973 77.294213 19600 0 -76499.973 0 -76499.973 77.294213 19700 0 -76499.973 0 -76499.973 77.294213 19800 0 -76499.973 0 -76499.973 77.294213 19900 0 -76499.973 0 -76499.973 77.294213 20000 0 -76499.973 0 -76499.973 77.294213 20100 0 -76499.973 0 -76499.973 77.294213 20200 0 -76499.973 0 -76499.973 77.294213 20300 0 -76499.973 0 -76499.973 77.294213 20400 0 -76499.973 0 -76499.973 77.294213 20500 0 -76499.973 0 -76499.973 77.294213 20600 0 -76499.973 0 -76499.973 77.294213 20700 0 -76499.973 0 -76499.973 77.294213 20800 0 -76499.973 0 -76499.973 77.294213 20900 0 -76499.973 0 -76499.973 77.294213 21000 0 -76499.973 0 -76499.973 77.294213 21100 0 -76499.973 0 -76499.973 77.294213 21200 0 -76499.973 0 -76499.973 77.294213 21300 0 -76499.973 0 -76499.973 77.294213 21400 0 -76499.973 0 -76499.973 77.294213 21500 0 -76499.973 0 -76499.973 77.294213 21600 0 -76499.973 0 -76499.973 77.294213 21700 0 -76499.973 0 -76499.973 77.294213 21800 0 -76499.973 0 -76499.973 77.294213 21900 0 -76499.973 0 -76499.973 77.294213 22000 0 -76499.973 0 -76499.973 77.294213 22100 0 -76499.973 0 -76499.973 77.294213 22200 0 -76499.973 0 -76499.973 77.294213 22300 0 -76499.973 0 -76499.973 77.294213 22400 0 -76499.973 0 -76499.973 77.294213 22500 0 -76499.973 0 -76499.973 77.294213 22600 0 -76499.973 0 -76499.973 77.294213 22670 0 -76499.973 0 -76499.973 77.294213 Loop time of 424.629 on 32 procs for 11112 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.9734701 -76499.9734701 -76499.9734701 Force two-norm initial, final = 0.0508604 0.0508604 Force max component initial, final = 0.0214966 0.0214966 Final line search alpha, max atom move = 0.0072686 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.47 | 349 | 388.37 | 247.6 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.716 | 62.237 | 146.69 | 511.6 | 14.66 Output | 0.01087 | 0.011092 | 0.011868 | 0.2 | 0.00 Modify | 0.12862 | 0.23125 | 0.35079 | 14.5 | 0.05 Other | | 13.15 | | | 3.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.9 ave 39751 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090622 Ave neighs/atom = 126.229 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22670 0 -76499.973 0 -76499.973 77.294213 152119.73 22700 0 -76500.173 0 -76500.173 2.5734273 152124.7 22800 0 -76500.176 0 -76500.176 38.540769 152121.57 22900 0 -76500.176 0 -76500.176 1.0213108 152123.28 23000 0 -76500.176 0 -76500.176 0.89770639 152123.29 23100 0 -76500.177 0 -76500.177 -0.39627417 152120.62 23200 0 -76500.177 0 -76500.177 1.7283866 152120.76 23300 0 -76500.178 0 -76500.178 -0.68227893 152120.75 23400 0 -76500.178 0 -76500.178 -0.32070716 152120.65 23500 0 -76500.178 0 -76500.178 -0.095833176 152120.35 23600 0 -76500.178 0 -76500.178 0.80271196 152120.24 23700 0 -76500.178 0 -76500.178 -0.48659663 152120.21 23800 0 -76500.178 0 -76500.178 -0.18292677 152119.81 23900 0 -76500.178 0 -76500.178 -0.53383225 152117.49 24000 0 -76500.178 0 -76500.178 0.65008013 152117.44 24100 0 -76500.178 0 -76500.178 0.077697854 152117.58 24200 0 -76500.178 0 -76500.178 0.095139564 152117.59 24300 0 -76500.178 0 -76500.178 -0.082967229 152117.64 24400 0 -76500.178 0 -76500.178 0.19226037 152117.93 24500 0 -76500.178 0 -76500.178 -0.36156827 152117.95 24582 0 -76500.178 0 -76500.178 -1.3369445 152118 Loop time of 31.7045 on 32 procs for 1912 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9734701 -76500.1784861 -76500.1784861 Force two-norm initial, final = 331.582 0.236432 Force max component initial, final = 277.043 0.197755 Final line search alpha, max atom move = 2.5519e-06 5.04652e-07 Iterations, force evaluations = 1912 6172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 22.331 | 24.208 | 43.5 | 70.44 Neigh | 1.6316 | 3.4983 | 4.138 | 46.5 | 11.03 Comm | 2.1015 | 4.2341 | 9.6165 | 124.7 | 13.36 Output | 0.0018151 | 0.0018585 | 0.0020025 | 0.1 | 0.01 Modify | 0.0081344 | 0.015531 | 0.024601 | 4.2 | 0.05 Other | | 1.623 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.9 ave 39755 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090620 Ave neighs/atom = 126.229 Neighbor list builds = 1924 Dangerous builds = 1511 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24582 0 -76500.178 0 -76500.178 -1.3369445 152118 24600 0 -76500.178 0 -76500.178 0.022673719 152117.93 24700 0 -76500.178 0 -76500.178 -0.043248229 152117.93 24800 0 -76500.178 0 -76500.178 0.017380142 152117.92 24900 0 -76500.178 0 -76500.178 -0.24194688 152117.9 25000 0 -76500.179 0 -76500.179 0.6915983 152117.85 25100 0 -76500.179 0 -76500.179 -0.051285539 152117.88 25200 0 -76500.179 0 -76500.179 -0.94622043 152117.93 25300 0 -76500.179 0 -76500.179 0.0050915086 152117.84 25400 0 -76500.179 0 -76500.179 -0.054289129 152117.84 25500 0 -76500.179 0 -76500.179 -0.02063619 152117.84 25600 0 -76500.179 0 -76500.179 -0.0099416693 152117.85 25700 0 -76500.179 0 -76500.179 0.082989105 152117.89 25800 0 -76500.179 0 -76500.179 -0.0029592081 152117.9 25900 0 -76500.179 0 -76500.179 0.52846383 152117.87 26000 0 -76500.179 0 -76500.179 0.044607898 152117.88 26100 0 -76500.179 0 -76500.179 0.074884587 152117.88 26200 0 -76500.179 0 -76500.179 -0.13444761 152117.91 26300 0 -76500.179 0 -76500.179 0.087250204 152117.83 26400 0 -76500.179 0 -76500.179 -0.050799798 152117.84 26500 0 -76500.179 0 -76500.179 -0.37420062 152117.87 26600 0 -76500.179 0 -76500.179 -0.51147382 152117.98 26700 0 -76500.179 0 -76500.179 0.042697972 152117.95 26800 0 -76500.179 0 -76500.179 -0.086522637 152117.95 26900 0 -76500.179 0 -76500.179 0.085359854 152117.93 27000 0 -76500.179 0 -76500.179 0.048262279 152117.93 27100 0 -76500.179 0 -76500.179 0.017152476 152117.88 27200 0 -76500.179 0 -76500.179 -0.13921236 152117.89 27300 0 -76500.179 0 -76500.179 0.26534744 152117.88 27400 0 -76500.179 0 -76500.179 0.0088802247 152117.89 27500 0 -76500.179 0 -76500.179 0.42643351 152117.87 27600 0 -76500.179 0 -76500.179 -0.38815711 152117.92 27700 0 -76500.179 0 -76500.179 -0.040717469 152117.9 27800 0 -76500.179 0 -76500.179 0.0058495784 152117.9 27900 0 -76500.179 0 -76500.179 0.014759647 152117.9 27912 0 -76500.179 0 -76500.179 0.859604 152117.85 Loop time of 53.9254 on 32 procs for 3330 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.1784861 -76500.178675 -76500.178675 Force two-norm initial, final = 0.236561 0.142799 Force max component initial, final = 0.197953 0.0928703 Final line search alpha, max atom move = 5.11959e-06 4.75457e-07 Iterations, force evaluations = 3330 10783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.868 | 38.862 | 42.353 | 62.0 | 72.07 Neigh | 2.2934 | 4.9175 | 5.8144 | 55.1 | 9.12 Comm | 3.5186 | 7.2907 | 16.649 | 165.4 | 13.52 Output | 0.010639 | 0.010828 | 0.011915 | 0.3 | 0.02 Modify | 0.014147 | 0.025089 | 0.036865 | 4.5 | 0.05 Other | | 2.819 | | | 5.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39755 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090629 Ave neighs/atom = 126.23 Neighbor list builds = 2704 Dangerous builds = 1995 print "GAMMA: $a $b ${ener}" GAMMA: 1 23 -76500.1786750265 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 24*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-24y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76147.281 0 -76147.281 4097.5992 100 0 -76492.517 0 -76492.517 -4271.0536 200 0 -76498.87 0 -76498.87 -3537.3492 300 0 -76499.596 0 -76499.596 -2047.0679 400 0 -76499.694 0 -76499.694 -1725.5711 500 0 -76499.877 0 -76499.877 -866.54157 600 0 -76499.954 0 -76499.954 -161.17204 700 0 -76499.962 0 -76499.962 -98.787015 800 0 -76499.972 0 -76499.972 76.086045 900 0 -76499.987 0 -76499.987 587.69888 1000 0 -76499.987 0 -76499.987 611.34641 1100 0 -76499.987 0 -76499.987 641.84027 1200 0 -76499.989 0 -76499.989 650.12367 1300 0 -76499.989 0 -76499.989 662.19263 1400 0 -76499.989 0 -76499.989 706.15083 1500 0 -76499.989 0 -76499.989 706.15083 1600 0 -76499.989 0 -76499.989 706.15083 1700 0 -76499.989 0 -76499.989 706.15083 1800 0 -76499.989 0 -76499.989 706.15083 1900 0 -76499.989 0 -76499.989 706.15083 2000 0 -76499.989 0 -76499.989 706.15083 2100 0 -76499.989 0 -76499.989 706.15083 2200 0 -76499.989 0 -76499.989 706.15083 2300 0 -76499.989 0 -76499.989 706.15083 2400 0 -76499.989 0 -76499.989 706.15083 2500 0 -76499.989 0 -76499.989 706.15083 2600 0 -76499.989 0 -76499.989 706.15083 2700 0 -76499.989 0 -76499.989 706.15083 2800 0 -76499.989 0 -76499.989 706.15083 2900 0 -76499.989 0 -76499.989 706.15083 3000 0 -76499.989 0 -76499.989 706.15083 3100 0 -76499.989 0 -76499.989 706.15083 3200 0 -76499.989 0 -76499.989 706.15083 3300 0 -76499.989 0 -76499.989 706.15083 3400 0 -76499.989 0 -76499.989 706.15083 3500 0 -76499.989 0 -76499.989 706.15083 3600 0 -76499.989 0 -76499.989 706.15083 3700 0 -76499.989 0 -76499.989 706.15083 3800 0 -76499.989 0 -76499.989 706.15083 3900 0 -76499.989 0 -76499.989 706.15083 4000 0 -76499.989 0 -76499.989 706.15083 4100 0 -76499.989 0 -76499.989 706.15083 4200 0 -76499.989 0 -76499.989 706.15083 4300 0 -76499.989 0 -76499.989 706.15083 4400 0 -76499.989 0 -76499.989 706.15083 4500 0 -76499.989 0 -76499.989 706.15083 4600 0 -76499.989 0 -76499.989 706.15083 4700 0 -76499.989 0 -76499.989 706.15083 4800 0 -76499.989 0 -76499.989 706.15083 4900 0 -76499.989 0 -76499.989 706.15083 5000 0 -76499.989 0 -76499.989 706.15083 5100 0 -76499.989 0 -76499.989 706.15083 5200 0 -76499.989 0 -76499.989 706.15083 5300 0 -76499.989 0 -76499.989 706.15083 5400 0 -76499.989 0 -76499.989 706.15083 5500 0 -76499.989 0 -76499.989 706.15083 5600 0 -76499.989 0 -76499.989 706.15083 5700 0 -76499.989 0 -76499.989 706.15083 5800 0 -76499.989 0 -76499.989 706.15083 5900 0 -76499.989 0 -76499.989 706.15083 6000 0 -76499.989 0 -76499.989 706.15083 6100 0 -76499.989 0 -76499.989 706.15083 6200 0 -76499.989 0 -76499.989 706.15083 6300 0 -76499.989 0 -76499.989 706.15083 6400 0 -76499.989 0 -76499.989 706.15083 6500 0 -76499.989 0 -76499.989 706.15083 6600 0 -76499.989 0 -76499.989 706.15083 6700 0 -76499.989 0 -76499.989 706.15083 6800 0 -76499.989 0 -76499.989 706.15083 6900 0 -76499.989 0 -76499.989 706.15083 7000 0 -76499.989 0 -76499.989 706.15083 7100 0 -76499.989 0 -76499.989 706.15083 7200 0 -76499.989 0 -76499.989 706.15083 7300 0 -76499.989 0 -76499.989 706.15083 7400 0 -76499.989 0 -76499.989 706.15083 7500 0 -76499.989 0 -76499.989 706.15083 7600 0 -76499.989 0 -76499.989 706.15083 7700 0 -76499.989 0 -76499.989 706.15083 7800 0 -76499.989 0 -76499.989 706.15083 7900 0 -76499.989 0 -76499.989 706.15083 8000 0 -76499.989 0 -76499.989 706.15083 8100 0 -76499.989 0 -76499.989 706.15083 8200 0 -76499.989 0 -76499.989 706.15083 8300 0 -76499.989 0 -76499.989 706.15083 8400 0 -76499.989 0 -76499.989 706.15083 8500 0 -76499.989 0 -76499.989 706.15083 8600 0 -76499.989 0 -76499.989 706.15083 8700 0 -76499.989 0 -76499.989 706.15083 8800 0 -76499.989 0 -76499.989 706.15083 8900 0 -76499.989 0 -76499.989 706.15083 9000 0 -76499.989 0 -76499.989 706.15083 9100 0 -76499.989 0 -76499.989 706.15083 9200 0 -76499.989 0 -76499.989 706.15083 9300 0 -76499.989 0 -76499.989 706.15083 9400 0 -76499.989 0 -76499.989 706.15083 9500 0 -76499.989 0 -76499.989 706.15083 9600 0 -76499.989 0 -76499.989 706.15083 9700 0 -76499.989 0 -76499.989 706.15083 9800 0 -76499.989 0 -76499.989 706.15083 9900 0 -76499.989 0 -76499.989 706.15083 10000 0 -76499.989 0 -76499.989 706.15083 10100 0 -76499.989 0 -76499.989 706.15083 10200 0 -76499.989 0 -76499.989 706.15083 10300 0 -76499.989 0 -76499.989 706.15083 10400 0 -76499.989 0 -76499.989 706.15083 10500 0 -76499.989 0 -76499.989 706.15083 10600 0 -76499.989 0 -76499.989 706.15083 10700 0 -76499.989 0 -76499.989 706.15083 10800 0 -76499.989 0 -76499.989 706.15083 10900 0 -76499.989 0 -76499.989 706.15083 11000 0 -76499.989 0 -76499.989 706.15083 11100 0 -76499.989 0 -76499.989 706.15083 11200 0 -76499.989 0 -76499.989 706.15083 11300 0 -76499.989 0 -76499.989 706.15083 11400 0 -76499.989 0 -76499.989 706.15083 11500 0 -76499.989 0 -76499.989 706.15083 11600 0 -76499.989 0 -76499.989 706.15083 11700 0 -76499.989 0 -76499.989 706.15083 11737 0 -76499.989 0 -76499.989 706.15083 Loop time of 428.709 on 32 procs for 11737 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76147.2808228 -76499.9888766 -76499.9888766 Force two-norm initial, final = 197.111 0.0398396 Force max component initial, final = 24.558 0.0156994 Final line search alpha, max atom move = 0.00995259 0.00015625 Iterations, force evaluations = 11737 100003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.96 | 351.67 | 392.82 | 253.6 | 82.03 Neigh | 0.001708 | 0.0037038 | 0.004503 | 1.5 | 0.00 Comm | 27.489 | 63.027 | 148.97 | 512.7 | 14.70 Output | 0.011349 | 0.011593 | 0.012362 | 0.2 | 0.00 Modify | 0.12951 | 0.22535 | 0.34625 | 11.1 | 0.05 Other | | 13.77 | | | 3.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2620 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069 ave 39707 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090207 Ave neighs/atom = 126.181 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11737 0 -76499.989 0 -76499.989 706.15083 11800 0 -76499.989 0 -76499.989 706.15083 11900 0 -76499.989 0 -76499.989 706.15083 12000 0 -76499.989 0 -76499.989 706.15083 12100 0 -76499.989 0 -76499.989 706.15083 12200 0 -76499.989 0 -76499.989 706.15083 12300 0 -76499.989 0 -76499.989 706.15083 12400 0 -76499.989 0 -76499.989 706.15083 12500 0 -76499.989 0 -76499.989 706.15083 12600 0 -76499.989 0 -76499.989 706.15083 12700 0 -76499.989 0 -76499.989 706.15083 12800 0 -76499.989 0 -76499.989 706.15083 12900 0 -76499.989 0 -76499.989 706.15083 13000 0 -76499.989 0 -76499.989 706.15083 13100 0 -76499.989 0 -76499.989 706.15083 13200 0 -76499.989 0 -76499.989 706.15083 13300 0 -76499.989 0 -76499.989 706.15083 13400 0 -76499.989 0 -76499.989 706.15083 13500 0 -76499.989 0 -76499.989 706.15083 13600 0 -76499.989 0 -76499.989 706.15083 13700 0 -76499.989 0 -76499.989 706.15083 13800 0 -76499.989 0 -76499.989 706.15083 13900 0 -76499.989 0 -76499.989 706.15083 14000 0 -76499.989 0 -76499.989 706.15083 14100 0 -76499.989 0 -76499.989 706.15083 14200 0 -76499.989 0 -76499.989 706.15083 14300 0 -76499.989 0 -76499.989 706.15083 14400 0 -76499.989 0 -76499.989 706.15083 14500 0 -76499.989 0 -76499.989 706.15083 14600 0 -76499.989 0 -76499.989 706.15083 14700 0 -76499.989 0 -76499.989 706.15083 14800 0 -76499.989 0 -76499.989 706.15083 14900 0 -76499.989 0 -76499.989 706.15083 15000 0 -76499.989 0 -76499.989 706.15083 15100 0 -76499.989 0 -76499.989 706.15083 15200 0 -76499.989 0 -76499.989 706.15083 15300 0 -76499.989 0 -76499.989 706.15083 15400 0 -76499.989 0 -76499.989 706.15083 15500 0 -76499.989 0 -76499.989 706.15083 15600 0 -76499.989 0 -76499.989 706.15083 15700 0 -76499.989 0 -76499.989 706.15083 15800 0 -76499.989 0 -76499.989 706.15083 15900 0 -76499.989 0 -76499.989 706.15083 16000 0 -76499.989 0 -76499.989 706.15083 16100 0 -76499.989 0 -76499.989 706.15083 16200 0 -76499.989 0 -76499.989 706.15083 16300 0 -76499.989 0 -76499.989 706.15083 16400 0 -76499.989 0 -76499.989 706.15083 16500 0 -76499.989 0 -76499.989 706.15083 16600 0 -76499.989 0 -76499.989 706.15083 16700 0 -76499.989 0 -76499.989 706.15083 16800 0 -76499.989 0 -76499.989 706.15083 16900 0 -76499.989 0 -76499.989 706.15083 17000 0 -76499.989 0 -76499.989 706.15083 17100 0 -76499.989 0 -76499.989 706.15083 17200 0 -76499.989 0 -76499.989 706.15083 17300 0 -76499.989 0 -76499.989 706.15083 17400 0 -76499.989 0 -76499.989 706.15083 17500 0 -76499.989 0 -76499.989 706.15083 17600 0 -76499.989 0 -76499.989 706.15083 17700 0 -76499.989 0 -76499.989 706.15083 17800 0 -76499.989 0 -76499.989 706.15083 17900 0 -76499.989 0 -76499.989 706.15083 18000 0 -76499.989 0 -76499.989 706.15083 18100 0 -76499.989 0 -76499.989 706.15083 18200 0 -76499.989 0 -76499.989 706.15083 18300 0 -76499.989 0 -76499.989 706.15083 18400 0 -76499.989 0 -76499.989 706.15083 18500 0 -76499.989 0 -76499.989 706.15083 18600 0 -76499.989 0 -76499.989 706.15083 18700 0 -76499.989 0 -76499.989 706.15083 18800 0 -76499.989 0 -76499.989 706.15083 18900 0 -76499.989 0 -76499.989 706.15083 19000 0 -76499.989 0 -76499.989 706.15083 19100 0 -76499.989 0 -76499.989 706.15083 19200 0 -76499.989 0 -76499.989 706.15083 19300 0 -76499.989 0 -76499.989 706.15083 19400 0 -76499.989 0 -76499.989 706.15083 19500 0 -76499.989 0 -76499.989 706.15083 19600 0 -76499.989 0 -76499.989 706.15083 19700 0 -76499.989 0 -76499.989 706.15083 19800 0 -76499.989 0 -76499.989 706.15083 19900 0 -76499.989 0 -76499.989 706.15083 20000 0 -76499.989 0 -76499.989 706.15083 20100 0 -76499.989 0 -76499.989 706.15083 20200 0 -76499.989 0 -76499.989 706.15083 20300 0 -76499.989 0 -76499.989 706.15083 20400 0 -76499.989 0 -76499.989 706.15083 20500 0 -76499.989 0 -76499.989 706.15083 20600 0 -76499.989 0 -76499.989 706.15083 20700 0 -76499.989 0 -76499.989 706.15083 20800 0 -76499.989 0 -76499.989 706.15083 20900 0 -76499.989 0 -76499.989 706.15083 21000 0 -76499.989 0 -76499.989 706.15083 21100 0 -76499.989 0 -76499.989 706.15083 21200 0 -76499.989 0 -76499.989 706.15083 21300 0 -76499.989 0 -76499.989 706.15083 21400 0 -76499.989 0 -76499.989 706.15083 21500 0 -76499.989 0 -76499.989 706.15083 21600 0 -76499.989 0 -76499.989 706.15083 21700 0 -76499.989 0 -76499.989 706.15083 21800 0 -76499.989 0 -76499.989 706.15083 21900 0 -76499.989 0 -76499.989 706.15083 22000 0 -76499.989 0 -76499.989 706.15083 22100 0 -76499.989 0 -76499.989 706.15083 22200 0 -76499.989 0 -76499.989 706.15083 22300 0 -76499.989 0 -76499.989 706.15083 22400 0 -76499.989 0 -76499.989 706.15083 22500 0 -76499.989 0 -76499.989 706.15083 22600 0 -76499.989 0 -76499.989 706.15083 22700 0 -76499.989 0 -76499.989 706.15083 22800 0 -76499.989 0 -76499.989 706.15083 22849 0 -76499.989 0 -76499.989 706.15083 Loop time of 423.528 on 32 procs for 11112 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.9888766 -76499.9888766 -76499.9888766 Force two-norm initial, final = 0.0398396 0.0398396 Force max component initial, final = 0.0156994 0.0156994 Final line search alpha, max atom move = 0.00995259 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.21 | 349 | 387.14 | 247.9 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.783 | 61.654 | 146.8 | 521.3 | 14.56 Output | 0.010897 | 0.011051 | 0.011792 | 0.1 | 0.00 Modify | 0.12669 | 0.25842 | 0.41824 | 18.1 | 0.06 Other | | 12.61 | | | 2.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39737 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22849 0 -76499.989 0 -76499.989 706.15083 152119.73 22900 0 -76500.179 0 -76500.179 10.721225 152158.72 23000 0 -76500.18 0 -76500.18 2.9427577 152158.99 23100 0 -76500.18 0 -76500.18 -1.2509157 152159.19 23200 0 -76500.18 0 -76500.18 0.22147561 152159.09 23300 0 -76500.18 0 -76500.18 4.1428417 152158.86 23400 0 -76500.18 0 -76500.18 6.0936111 152158.68 23500 0 -76500.18 0 -76500.18 0.114294 152159 23600 0 -76500.18 0 -76500.18 -0.033138088 152159 23700 0 -76500.18 0 -76500.18 -3.3931885 152159.19 23800 0 -76500.18 0 -76500.18 1.5489435 152158.91 23900 0 -76500.18 0 -76500.18 -0.48992804 152159.02 24000 0 -76500.18 0 -76500.18 0.033996887 152158.99 24100 0 -76500.18 0 -76500.18 0.63535034 152158.97 24200 0 -76500.18 0 -76500.18 -0.15720291 152159.01 24300 0 -76500.18 0 -76500.18 0.22409165 152159 24400 0 -76500.18 0 -76500.18 0.8684855 152158.96 24500 0 -76500.18 0 -76500.18 0.23706515 152158.99 24600 0 -76500.18 0 -76500.18 0.089066622 152159 24700 0 -76500.18 0 -76500.18 0.086047868 152159 24800 0 -76500.18 0 -76500.18 -0.9303915 152159.06 24900 0 -76500.18 0 -76500.18 -0.20385491 152159.14 25000 0 -76500.18 0 -76500.18 -0.84558014 152159.17 25100 0 -76500.18 0 -76500.18 -0.0013376992 152159.13 25200 0 -76500.18 0 -76500.18 -0.58722707 152159.16 25300 0 -76500.18 0 -76500.18 -0.054896562 152159.13 25400 0 -76500.18 0 -76500.18 -0.077252211 152159.14 25500 0 -76500.18 0 -76500.18 -0.38564882 152159.15 25600 0 -76500.18 0 -76500.18 -0.29392511 152159.15 25700 0 -76500.18 0 -76500.18 -0.082873789 152159.14 25800 0 -76500.18 0 -76500.18 -0.17777367 152159.14 25900 0 -76500.18 0 -76500.18 -0.30208411 152159.15 26000 0 -76500.18 0 -76500.18 -0.23212526 152159.15 26100 0 -76500.18 0 -76500.18 -0.029363485 152159.13 26200 0 -76500.18 0 -76500.18 -0.71397907 152159.17 26300 0 -76500.18 0 -76500.18 -0.041572266 152159.13 26400 0 -76500.18 0 -76500.18 -0.076486589 152159.14 26500 0 -76500.18 0 -76500.18 -0.03910741 152159.13 26600 0 -76500.18 0 -76500.18 -0.30384673 152159.15 26700 0 -76500.18 0 -76500.18 -0.14895694 152159.14 26800 0 -76500.18 0 -76500.18 0.60809047 152159.1 26900 0 -76500.18 0 -76500.18 -0.031755403 152159.13 27000 0 -76500.18 0 -76500.18 0.49123133 152159.11 27100 0 -76500.18 0 -76500.18 -0.028016966 152159.14 27200 0 -76500.18 0 -76500.18 0.023752496 152159.13 27300 0 -76500.18 0 -76500.18 0.14014164 152159.13 27400 0 -76500.18 0 -76500.18 -0.28961985 152159.15 27500 0 -76500.18 0 -76500.18 0.3271961 152159.16 27600 0 -76500.18 0 -76500.18 -0.010261224 152159.16 27700 0 -76500.18 0 -76500.18 0.20775421 152159.15 27800 0 -76500.18 0 -76500.18 -0.12567067 152159.16 27900 0 -76500.18 0 -76500.18 0.1319632 152159.15 28000 0 -76500.18 0 -76500.18 -0.13263774 152159.16 28100 0 -76500.18 0 -76500.18 -0.012956175 152159.16 28200 0 -76500.18 0 -76500.18 0.12187693 152159.15 28300 0 -76500.18 0 -76500.18 0.36678348 152159.13 28400 0 -76500.18 0 -76500.18 -0.23487772 152159.17 28500 0 -76500.18 0 -76500.18 0.010533145 152159.15 28600 0 -76500.18 0 -76500.18 -0.17815462 152159.17 28700 0 -76500.18 0 -76500.18 -0.0027071865 152159.17 28800 0 -76500.18 0 -76500.18 -0.13994697 152159.18 28900 0 -76500.18 0 -76500.18 -0.057219535 152159.17 29000 0 -76500.18 0 -76500.18 0.0087471711 152159.17 29100 0 -76500.18 0 -76500.18 0.0087959899 152159.17 29200 0 -76500.18 0 -76500.18 -0.035855613 152159.17 29300 0 -76500.18 0 -76500.18 -0.082341177 152159.17 29400 0 -76500.18 0 -76500.18 -0.12588154 152159.17 29500 0 -76500.18 0 -76500.18 -0.0050891454 152159.17 29600 0 -76500.18 0 -76500.18 -0.015454376 152159.17 29700 0 -76500.18 0 -76500.18 -0.13120834 152159.17 29800 0 -76500.18 0 -76500.18 -0.003677203 152159.17 29900 0 -76500.18 0 -76500.18 0.0057176852 152159.17 30000 0 -76500.18 0 -76500.18 -0.00873404 152159.17 30013 0 -76500.18 0 -76500.18 -0.03540607 152159.17 Loop time of 106.34 on 32 procs for 7164 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9888766 -76500.1804957 -76500.1804957 Force two-norm initial, final = 334.948 0.014802 Force max component initial, final = 317.265 0.0102748 Final line search alpha, max atom move = 8.18934e-05 8.41442e-07 Iterations, force evaluations = 7164 20585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.609 | 74.445 | 80.817 | 77.9 | 70.01 Neigh | 5.7482 | 12.38 | 14.552 | 87.6 | 11.64 Comm | 7.0848 | 14.147 | 32.214 | 231.0 | 13.30 Output | 0.0069842 | 0.0071346 | 0.0076764 | 0.1 | 0.01 Modify | 0.027066 | 0.054188 | 0.089175 | 8.1 | 0.05 Other | | 5.306 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.6 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090546 Ave neighs/atom = 126.221 Neighbor list builds = 6782 Dangerous builds = 5553 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30013 0 -76500.18 0 -76500.18 -0.03540607 152159.17 30019 0 -76500.18 0 -76500.18 -0.038397905 152159.17 Loop time of 0.117766 on 32 procs for 6 steps with 8640 atoms 75.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.1804957 -76500.1804957 -76500.1804957 Force two-norm initial, final = 0.0148025 0.0090073 Force max component initial, final = 0.010273 0.00676627 Final line search alpha, max atom move = 0.000163454 1.10597e-06 Iterations, force evaluations = 6 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061104 | 0.08216 | 0.091105 | 3.5 | 69.77 Neigh | 0.0016999 | 0.0036612 | 0.0042892 | 1.5 | 3.11 Comm | 0.0066636 | 0.014987 | 0.03545 | 8.0 | 12.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 5.9314e-05 | 9.6083e-05 | 0.3 | 0.05 Other | | 0.0169 | | | 14.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.6 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090546 Ave neighs/atom = 126.221 Neighbor list builds = 2 Dangerous builds = 2 print "GAMMA: $a $b ${ener}" GAMMA: 1 24 -76500.1804956909 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 25*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-25y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76156.192 0 -76156.192 4041.9164 100 0 -76491.608 0 -76491.608 -4064.9466 200 0 -76498.577 0 -76498.577 -3724.0648 300 0 -76499.612 0 -76499.612 -1735.8606 400 0 -76499.726 0 -76499.726 -1348.7104 500 0 -76499.849 0 -76499.849 -739.3308 600 0 -76499.864 0 -76499.864 -640.83709 700 0 -76499.94 0 -76499.94 341.35579 800 0 -76499.942 0 -76499.942 353.45894 900 0 -76499.942 0 -76499.942 353.45894 1000 0 -76499.942 0 -76499.942 353.45894 1100 0 -76499.942 0 -76499.942 353.45894 1200 0 -76499.942 0 -76499.942 353.45894 1300 0 -76499.942 0 -76499.942 353.45894 1400 0 -76499.942 0 -76499.942 353.45894 1500 0 -76499.942 0 -76499.942 353.45894 1600 0 -76499.942 0 -76499.942 353.45894 1700 0 -76499.942 0 -76499.942 353.45894 1800 0 -76499.942 0 -76499.942 353.45894 1900 0 -76499.942 0 -76499.942 353.45894 2000 0 -76499.942 0 -76499.942 353.45894 2100 0 -76499.942 0 -76499.942 353.45894 2200 0 -76499.942 0 -76499.942 353.45894 2300 0 -76499.942 0 -76499.942 353.45894 2400 0 -76499.942 0 -76499.942 353.45894 2500 0 -76499.942 0 -76499.942 353.45894 2600 0 -76499.942 0 -76499.942 353.45894 2700 0 -76499.942 0 -76499.942 353.45894 2800 0 -76499.942 0 -76499.942 353.45894 2900 0 -76499.942 0 -76499.942 353.45894 3000 0 -76499.942 0 -76499.942 353.45894 3100 0 -76499.942 0 -76499.942 353.45894 3200 0 -76499.942 0 -76499.942 353.45894 3300 0 -76499.942 0 -76499.942 353.45894 3400 0 -76499.942 0 -76499.942 353.45894 3500 0 -76499.942 0 -76499.942 353.45894 3600 0 -76499.942 0 -76499.942 353.45894 3700 0 -76499.942 0 -76499.942 353.45894 3800 0 -76499.942 0 -76499.942 353.45894 3900 0 -76499.942 0 -76499.942 353.45894 4000 0 -76499.942 0 -76499.942 353.45894 4100 0 -76499.942 0 -76499.942 353.45894 4200 0 -76499.942 0 -76499.942 353.45894 4300 0 -76499.942 0 -76499.942 353.45894 4400 0 -76499.942 0 -76499.942 353.45894 4500 0 -76499.942 0 -76499.942 353.45894 4600 0 -76499.942 0 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353.45894 7100 0 -76499.942 0 -76499.942 353.45894 7200 0 -76499.942 0 -76499.942 353.45894 7300 0 -76499.942 0 -76499.942 353.45894 7400 0 -76499.942 0 -76499.942 353.45894 7500 0 -76499.942 0 -76499.942 353.45894 7600 0 -76499.942 0 -76499.942 353.45894 7700 0 -76499.942 0 -76499.942 353.45894 7800 0 -76499.942 0 -76499.942 353.45894 7900 0 -76499.942 0 -76499.942 353.45894 8000 0 -76499.942 0 -76499.942 353.45894 8100 0 -76499.942 0 -76499.942 353.45894 8200 0 -76499.942 0 -76499.942 353.45894 8300 0 -76499.942 0 -76499.942 353.45894 8400 0 -76499.942 0 -76499.942 353.45894 8500 0 -76499.942 0 -76499.942 353.45894 8600 0 -76499.942 0 -76499.942 353.45894 8700 0 -76499.942 0 -76499.942 353.45894 8800 0 -76499.942 0 -76499.942 353.45894 8900 0 -76499.942 0 -76499.942 353.45894 9000 0 -76499.942 0 -76499.942 353.45894 9100 0 -76499.942 0 -76499.942 353.45894 9200 0 -76499.942 0 -76499.942 353.45894 9300 0 -76499.942 0 -76499.942 353.45894 9400 0 -76499.942 0 -76499.942 353.45894 9500 0 -76499.942 0 -76499.942 353.45894 9600 0 -76499.942 0 -76499.942 353.45894 9700 0 -76499.942 0 -76499.942 353.45894 9800 0 -76499.942 0 -76499.942 353.45894 9900 0 -76499.942 0 -76499.942 353.45894 10000 0 -76499.942 0 -76499.942 353.45894 10100 0 -76499.942 0 -76499.942 353.45894 10200 0 -76499.942 0 -76499.942 353.45894 10300 0 -76499.942 0 -76499.942 353.45894 10400 0 -76499.942 0 -76499.942 353.45894 10500 0 -76499.942 0 -76499.942 353.45894 10600 0 -76499.942 0 -76499.942 353.45894 10700 0 -76499.942 0 -76499.942 353.45894 10800 0 -76499.942 0 -76499.942 353.45894 10900 0 -76499.942 0 -76499.942 353.45894 11000 0 -76499.942 0 -76499.942 353.45894 11100 0 -76499.942 0 -76499.942 353.45894 11200 0 -76499.942 0 -76499.942 353.45894 11300 0 -76499.942 0 -76499.942 353.45894 11400 0 -76499.942 0 -76499.942 353.45894 11500 0 -76499.942 0 -76499.942 353.45894 11543 0 -76499.942 0 -76499.942 353.45894 Loop time of 430.677 on 32 procs for 11543 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76156.1923319 -76499.9416539 -76499.9416539 Force two-norm initial, final = 191.828 0.0438317 Force max component initial, final = 23.61 0.012667 Final line search alpha, max atom move = 0.0123352 0.00015625 Iterations, force evaluations = 11543 100007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.3 | 353.07 | 394.62 | 255.8 | 81.98 Neigh | 0.0017111 | 0.003702 | 0.0044992 | 1.5 | 0.00 Comm | 27.285 | 63.339 | 150.19 | 518.7 | 14.71 Output | 0.011501 | 0.011698 | 0.012546 | 0.2 | 0.00 Modify | 0.13101 | 0.22452 | 0.35224 | 11.0 | 0.05 Other | | 14.03 | | | 3.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34062 ave 39729 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089983 Ave neighs/atom = 126.155 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11543 0 -76499.942 0 -76499.942 353.45894 11600 0 -76499.942 0 -76499.942 353.45894 11700 0 -76499.942 0 -76499.942 353.45894 11800 0 -76499.942 0 -76499.942 353.45894 11900 0 -76499.942 0 -76499.942 353.45894 12000 0 -76499.942 0 -76499.942 353.45894 12100 0 -76499.942 0 -76499.942 353.45894 12200 0 -76499.942 0 -76499.942 353.45894 12300 0 -76499.942 0 -76499.942 353.45894 12400 0 -76499.942 0 -76499.942 353.45894 12500 0 -76499.942 0 -76499.942 353.45894 12600 0 -76499.942 0 -76499.942 353.45894 12700 0 -76499.942 0 -76499.942 353.45894 12800 0 -76499.942 0 -76499.942 353.45894 12900 0 -76499.942 0 -76499.942 353.45894 13000 0 -76499.942 0 -76499.942 353.45894 13100 0 -76499.942 0 -76499.942 353.45894 13200 0 -76499.942 0 -76499.942 353.45894 13300 0 -76499.942 0 -76499.942 353.45894 13400 0 -76499.942 0 -76499.942 353.45894 13500 0 -76499.942 0 -76499.942 353.45894 13600 0 -76499.942 0 -76499.942 353.45894 13700 0 -76499.942 0 -76499.942 353.45894 13800 0 -76499.942 0 -76499.942 353.45894 13900 0 -76499.942 0 -76499.942 353.45894 14000 0 -76499.942 0 -76499.942 353.45894 14100 0 -76499.942 0 -76499.942 353.45894 14200 0 -76499.942 0 -76499.942 353.45894 14300 0 -76499.942 0 -76499.942 353.45894 14400 0 -76499.942 0 -76499.942 353.45894 14500 0 -76499.942 0 -76499.942 353.45894 14600 0 -76499.942 0 -76499.942 353.45894 14700 0 -76499.942 0 -76499.942 353.45894 14800 0 -76499.942 0 -76499.942 353.45894 14900 0 -76499.942 0 -76499.942 353.45894 15000 0 -76499.942 0 -76499.942 353.45894 15100 0 -76499.942 0 -76499.942 353.45894 15200 0 -76499.942 0 -76499.942 353.45894 15300 0 -76499.942 0 -76499.942 353.45894 15400 0 -76499.942 0 -76499.942 353.45894 15500 0 -76499.942 0 -76499.942 353.45894 15600 0 -76499.942 0 -76499.942 353.45894 15700 0 -76499.942 0 -76499.942 353.45894 15800 0 -76499.942 0 -76499.942 353.45894 15900 0 -76499.942 0 -76499.942 353.45894 16000 0 -76499.942 0 -76499.942 353.45894 16100 0 -76499.942 0 -76499.942 353.45894 16200 0 -76499.942 0 -76499.942 353.45894 16300 0 -76499.942 0 -76499.942 353.45894 16400 0 -76499.942 0 -76499.942 353.45894 16500 0 -76499.942 0 -76499.942 353.45894 16600 0 -76499.942 0 -76499.942 353.45894 16700 0 -76499.942 0 -76499.942 353.45894 16800 0 -76499.942 0 -76499.942 353.45894 16900 0 -76499.942 0 -76499.942 353.45894 17000 0 -76499.942 0 -76499.942 353.45894 17100 0 -76499.942 0 -76499.942 353.45894 17200 0 -76499.942 0 -76499.942 353.45894 17300 0 -76499.942 0 -76499.942 353.45894 17400 0 -76499.942 0 -76499.942 353.45894 17500 0 -76499.942 0 -76499.942 353.45894 17600 0 -76499.942 0 -76499.942 353.45894 17700 0 -76499.942 0 -76499.942 353.45894 17800 0 -76499.942 0 -76499.942 353.45894 17900 0 -76499.942 0 -76499.942 353.45894 18000 0 -76499.942 0 -76499.942 353.45894 18100 0 -76499.942 0 -76499.942 353.45894 18200 0 -76499.942 0 -76499.942 353.45894 18300 0 -76499.942 0 -76499.942 353.45894 18400 0 -76499.942 0 -76499.942 353.45894 18500 0 -76499.942 0 -76499.942 353.45894 18600 0 -76499.942 0 -76499.942 353.45894 18700 0 -76499.942 0 -76499.942 353.45894 18800 0 -76499.942 0 -76499.942 353.45894 18900 0 -76499.942 0 -76499.942 353.45894 19000 0 -76499.942 0 -76499.942 353.45894 19100 0 -76499.942 0 -76499.942 353.45894 19200 0 -76499.942 0 -76499.942 353.45894 19300 0 -76499.942 0 -76499.942 353.45894 19400 0 -76499.942 0 -76499.942 353.45894 19500 0 -76499.942 0 -76499.942 353.45894 19600 0 -76499.942 0 -76499.942 353.45894 19700 0 -76499.942 0 -76499.942 353.45894 19800 0 -76499.942 0 -76499.942 353.45894 19900 0 -76499.942 0 -76499.942 353.45894 20000 0 -76499.942 0 -76499.942 353.45894 20100 0 -76499.942 0 -76499.942 353.45894 20200 0 -76499.942 0 -76499.942 353.45894 20300 0 -76499.942 0 -76499.942 353.45894 20400 0 -76499.942 0 -76499.942 353.45894 20500 0 -76499.942 0 -76499.942 353.45894 20600 0 -76499.942 0 -76499.942 353.45894 20700 0 -76499.942 0 -76499.942 353.45894 20800 0 -76499.942 0 -76499.942 353.45894 20900 0 -76499.942 0 -76499.942 353.45894 21000 0 -76499.942 0 -76499.942 353.45894 21100 0 -76499.942 0 -76499.942 353.45894 21200 0 -76499.942 0 -76499.942 353.45894 21300 0 -76499.942 0 -76499.942 353.45894 21400 0 -76499.942 0 -76499.942 353.45894 21500 0 -76499.942 0 -76499.942 353.45894 21600 0 -76499.942 0 -76499.942 353.45894 21700 0 -76499.942 0 -76499.942 353.45894 21800 0 -76499.942 0 -76499.942 353.45894 21900 0 -76499.942 0 -76499.942 353.45894 22000 0 -76499.942 0 -76499.942 353.45894 22100 0 -76499.942 0 -76499.942 353.45894 22200 0 -76499.942 0 -76499.942 353.45894 22300 0 -76499.942 0 -76499.942 353.45894 22400 0 -76499.942 0 -76499.942 353.45894 22500 0 -76499.942 0 -76499.942 353.45894 22600 0 -76499.942 0 -76499.942 353.45894 22655 0 -76499.942 0 -76499.942 353.45894 Loop time of 424.387 on 32 procs for 11112 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.9416539 -76499.9416539 -76499.9416539 Force two-norm initial, final = 0.0438317 0.0438317 Force max component initial, final = 0.012667 0.012667 Final line search alpha, max atom move = 0.0123352 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.59 | 350 | 387.98 | 249.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.643 | 61.625 | 147.87 | 528.5 | 14.52 Output | 0.010739 | 0.010997 | 0.011691 | 0.2 | 0.00 Modify | 0.12853 | 0.26109 | 0.4353 | 17.8 | 0.06 Other | | 12.49 | | | 2.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22655 0 -76499.942 0 -76499.942 353.45894 152119.73 22700 0 -76500.14 0 -76500.14 -7.5901091 152140.11 22800 0 -76500.14 0 -76500.14 -2.897952 152139.42 22900 0 -76500.141 0 -76500.141 1.262952 152138.91 23000 0 -76500.141 0 -76500.141 0.97163259 152138.67 23100 0 -76500.141 0 -76500.141 1.1634908 152138.29 23200 0 -76500.141 0 -76500.141 -1.9267926 152138.32 23300 0 -76500.141 0 -76500.141 -0.052593507 152138.07 23400 0 -76500.141 0 -76500.141 -0.020753808 152137.93 23500 0 -76500.141 0 -76500.141 -1.2981345 152137.75 23600 0 -76500.141 0 -76500.141 -1.4437086 152137.77 23700 0 -76500.141 0 -76500.141 0.83258869 152137.61 23800 0 -76500.141 0 -76500.141 -2.4281581 152137.75 23900 0 -76500.142 0 -76500.142 -0.46966655 152137.62 24000 0 -76500.142 0 -76500.142 1.1436864 152137.37 24100 0 -76500.142 0 -76500.142 -0.42706237 152136.13 24200 0 -76500.142 0 -76500.142 0.30618063 152136.18 24300 0 -76500.142 0 -76500.142 -0.48401414 152136.23 24400 0 -76500.142 0 -76500.142 -0.56853665 152136.23 24500 0 -76500.142 0 -76500.142 -0.0017518123 152136.22 24600 0 -76500.142 0 -76500.142 0.35161281 152136.18 24700 0 -76500.142 0 -76500.142 -0.035072435 152136.19 24800 0 -76500.142 0 -76500.142 0.0857769 152136.19 24900 0 -76500.142 0 -76500.142 -0.02325253 152136.19 25000 0 -76500.142 0 -76500.142 -1.5766728 152136.11 25100 0 -76500.142 0 -76500.142 0.01685028 152136.01 25200 0 -76500.142 0 -76500.142 -0.015284138 152136.02 25300 0 -76500.142 0 -76500.142 0.18221883 152136.01 25400 0 -76500.142 0 -76500.142 0.091288316 152136.02 25500 0 -76500.142 0 -76500.142 -0.019766906 152136.02 25600 0 -76500.142 0 -76500.142 0.31930358 152136.01 25700 0 -76500.142 0 -76500.142 -0.13382846 152136.04 25800 0 -76500.142 0 -76500.142 -0.0035211287 152136.04 25900 0 -76500.142 0 -76500.142 -0.028367682 152136.04 26000 0 -76500.142 0 -76500.142 -0.32159125 152136.1 26100 0 -76500.142 0 -76500.142 0.017707741 152136.08 26200 0 -76500.142 0 -76500.142 -0.0053609021 152136.07 26300 0 -76500.142 0 -76500.142 0.068230663 152136.07 26400 0 -76500.142 0 -76500.142 -0.20595392 152136.01 26500 0 -76500.142 0 -76500.142 -0.065056153 152136.01 26600 0 -76500.142 0 -76500.142 0.067656288 152136.03 26700 0 -76500.142 0 -76500.142 -0.0085063894 152136.03 26800 0 -76500.142 0 -76500.142 -0.0092290389 152136.03 26900 0 -76500.142 0 -76500.142 -0.30522783 152136.05 27000 0 -76500.142 0 -76500.142 -0.10087793 152136.04 27053 0 -76500.142 0 -76500.142 -0.019345508 152136.04 Loop time of 67.3743 on 32 procs for 4398 steps with 8640 atoms 80.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9416539 -76500.1419115 -76500.1419115 Force two-norm initial, final = 331.805 0.0534504 Force max component initial, final = 297.693 0.0396662 Final line search alpha, max atom move = 1.93229e-05 7.66468e-07 Iterations, force evaluations = 4398 13307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.458 | 48.056 | 52.356 | 66.9 | 71.33 Neigh | 3.203 | 6.8968 | 8.0912 | 65.4 | 10.24 Comm | 4.413 | 9.0063 | 20.84 | 188.5 | 13.37 Output | 0.0042775 | 0.0043482 | 0.0046489 | 0.1 | 0.01 Modify | 0.017598 | 0.034875 | 0.058999 | 6.5 | 0.05 Other | | 3.376 | | | 5.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.7 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090517 Ave neighs/atom = 126.217 Neighbor list builds = 3779 Dangerous builds = 2884 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27053 0 -76500.142 0 -76500.142 -0.019345508 152136.04 27100 0 -76500.142 0 -76500.142 -0.073468916 152136.04 27200 0 -76500.142 0 -76500.142 0.0025900892 152136.04 27300 0 -76500.142 0 -76500.142 0.13072398 152136.03 27400 0 -76500.142 0 -76500.142 0.0051754474 152136.04 27500 0 -76500.142 0 -76500.142 0.0046996433 152136.04 27600 0 -76500.142 0 -76500.142 -0.019267925 152136.04 27700 0 -76500.142 0 -76500.142 -0.0099555895 152136.04 27800 0 -76500.142 0 -76500.142 0.20848526 152136.07 27900 0 -76500.142 0 -76500.142 0.043714635 152136.08 28000 0 -76500.142 0 -76500.142 0.0085806182 152136.08 28100 0 -76500.142 0 -76500.142 -0.26167543 152136.09 28200 0 -76500.142 0 -76500.142 0.0076475781 152136.08 28300 0 -76500.142 0 -76500.142 -0.089264378 152136.08 28400 0 -76500.142 0 -76500.142 0.12405104 152136.03 28500 0 -76500.142 0 -76500.142 -0.4313401 152136.06 28600 0 -76500.142 0 -76500.142 -0.0038152529 152136.04 28700 0 -76500.142 0 -76500.142 -0.16160025 152136.05 28800 0 -76500.142 0 -76500.142 -0.015067376 152136.04 28900 0 -76500.142 0 -76500.142 -0.021335483 152136.04 29000 0 -76500.142 0 -76500.142 0.010803864 152136.04 29100 0 -76500.142 0 -76500.142 -0.013958754 152136.04 29200 0 -76500.142 0 -76500.142 0.11944052 152136.04 29300 0 -76500.142 0 -76500.142 0.003795859 152136.04 29400 0 -76500.142 0 -76500.142 -0.041098424 152136.06 29500 0 -76500.142 0 -76500.142 0.036235203 152136.05 29600 0 -76500.142 0 -76500.142 -0.037879293 152136.06 29700 0 -76500.142 0 -76500.142 -0.020612849 152136.06 29800 0 -76500.142 0 -76500.142 -0.0042562838 152136.06 29900 0 -76500.142 0 -76500.142 0.06331475 152136.05 30000 0 -76500.142 0 -76500.142 -0.014705202 152136.06 30100 0 -76500.142 0 -76500.142 -0.017910163 152136.06 30200 0 -76500.142 0 -76500.142 -0.0091711156 152136.06 30300 0 -76500.142 0 -76500.142 -0.0082587491 152136.06 30400 0 -76500.142 0 -76500.142 0.099076545 152136.05 30500 0 -76500.142 0 -76500.142 -0.028083786 152136.06 30600 0 -76500.142 0 -76500.142 0.077380004 152136.05 30700 0 -76500.142 0 -76500.142 -0.030429002 152136.06 30800 0 -76500.142 0 -76500.142 -0.24300024 152136.07 30900 0 -76500.142 0 -76500.142 -0.0017514375 152136.06 31000 0 -76500.142 0 -76500.142 -0.11438352 152136.06 31100 0 -76500.142 0 -76500.142 0.0042646852 152136.06 31200 0 -76500.142 0 -76500.142 0.041213225 152136.05 31300 0 -76500.142 0 -76500.142 0.026788509 152136.05 31400 0 -76500.142 0 -76500.142 0.005526481 152136.06 31500 0 -76500.142 0 -76500.142 0.010299557 152136.06 31600 0 -76500.142 0 -76500.142 -0.1031358 152136.06 31700 0 -76500.142 0 -76500.142 0.34749944 152136.04 31800 0 -76500.142 0 -76500.142 0.15477178 152136.05 31900 0 -76500.142 0 -76500.142 -0.006548211 152136.06 32000 0 -76500.142 0 -76500.142 0.0075877562 152136.06 32100 0 -76500.142 0 -76500.142 0.026409187 152136.05 32200 0 -76500.142 0 -76500.142 -0.0032924443 152136.06 32300 0 -76500.142 0 -76500.142 0.0045522797 152136.06 32400 0 -76500.142 0 -76500.142 0.0088146885 152136.06 32500 0 -76500.142 0 -76500.142 -0.0034541877 152136.06 32600 0 -76500.142 0 -76500.142 0.009399644 152136.06 32700 0 -76500.142 0 -76500.142 0.025268571 152136.06 32800 0 -76500.142 0 -76500.142 0.0017631967 152136.06 32900 0 -76500.142 0 -76500.142 -0.0087955036 152136.06 33000 0 -76500.142 0 -76500.142 0.0058187424 152136.06 33100 0 -76500.142 0 -76500.142 -0.23361053 152136.07 33200 0 -76500.142 0 -76500.142 -0.087607239 152136.06 33300 0 -76500.142 0 -76500.142 0.02404337 152136.06 33400 0 -76500.142 0 -76500.142 -0.23722959 152136.07 33500 0 -76500.142 0 -76500.142 0.049561767 152136.05 33600 0 -76500.142 0 -76500.142 -0.0017033042 152136.06 33700 0 -76500.142 0 -76500.142 0.057554784 152136.05 33800 0 -76500.142 0 -76500.142 -0.039300355 152136.06 33900 0 -76500.142 0 -76500.142 -0.008603486 152136.06 34000 0 -76500.142 0 -76500.142 -0.03743883 152136.06 34100 0 -76500.142 0 -76500.142 0.027606883 152136.06 34200 0 -76500.142 0 -76500.142 0.14996507 152136.05 34300 0 -76500.142 0 -76500.142 -0.08924754 152136.06 34400 0 -76500.142 0 -76500.142 -0.01387377 152136.06 34500 0 -76500.142 0 -76500.142 0.038611707 152136.05 34600 0 -76500.142 0 -76500.142 0.12454687 152136.05 34700 0 -76500.142 0 -76500.142 -0.21440478 152136.07 34800 0 -76500.142 0 -76500.142 0.027589865 152136.06 34900 0 -76500.142 0 -76500.142 -3.9826761e-05 152136.06 35000 0 -76500.142 0 -76500.142 -0.0077176254 152136.06 35100 0 -76500.142 0 -76500.142 -0.0089295529 152136.06 35200 0 -76500.142 0 -76500.142 0.097226704 152136.05 35300 0 -76500.142 0 -76500.142 0.056527485 152136.05 35400 0 -76500.142 0 -76500.142 -0.010375867 152136.06 35500 0 -76500.142 0 -76500.142 -0.14141642 152136.07 35600 0 -76500.142 0 -76500.142 0.0032025222 152136.06 35700 0 -76500.142 0 -76500.142 0.0032059191 152136.06 35800 0 -76500.142 0 -76500.142 0.015201541 152136.06 35900 0 -76500.142 0 -76500.142 0.01160254 152136.06 36000 0 -76500.142 0 -76500.142 0.019649787 152136.06 36100 0 -76500.142 0 -76500.142 0.004531852 152136.06 36200 0 -76500.142 0 -76500.142 -0.014157867 152136.06 36300 0 -76500.142 0 -76500.142 0.033307049 152136.06 36400 0 -76500.142 0 -76500.142 -0.059638813 152136.06 36500 0 -76500.142 0 -76500.142 -0.14623774 152136.07 36600 0 -76500.142 0 -76500.142 0.16757017 152136.05 36700 0 -76500.142 0 -76500.142 -0.002452037 152136.06 36800 0 -76500.142 0 -76500.142 -0.067275005 152136.06 36839 0 -76500.142 0 -76500.142 0.10503798 152136.05 Loop time of 139.719 on 32 procs for 9786 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.1419115 -76500.1419304 -76500.1419304 Force two-norm initial, final = 0.0534255 0.0180974 Force max component initial, final = 0.0396434 0.0127108 Final line search alpha, max atom move = 5.96311e-05 7.57956e-07 Iterations, force evaluations = 9786 28723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.95 | 102.85 | 112.69 | 108.8 | 73.61 Neigh | 4.8612 | 10.463 | 12.277 | 80.5 | 7.49 Comm | 9.1033 | 18.974 | 44.28 | 279.1 | 13.58 Output | 0.0095935 | 0.00979 | 0.010478 | 0.1 | 0.01 Modify | 0.037104 | 0.074825 | 0.12563 | 9.6 | 0.05 Other | | 7.346 | | | 5.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090513 Ave neighs/atom = 126.217 Neighbor list builds = 5730 Dangerous builds = 3900 print "GAMMA: $a $b ${ener}" GAMMA: 1 25 -76500.1419303857 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 26*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-26y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76168.428 0 -76168.428 3894.9505 100 0 -76491.377 0 -76491.377 -3997.386 200 0 -76498.264 0 -76498.264 -3718.3924 300 0 -76499.614 0 -76499.614 -1245.259 400 0 -76499.802 0 -76499.802 -501.2074 500 0 -76499.845 0 -76499.845 -5.4638797 600 0 -76499.858 0 -76499.858 206.48589 700 0 -76499.864 0 -76499.864 315.79985 800 0 -76499.865 0 -76499.865 351.60883 900 0 -76499.865 0 -76499.865 351.60883 1000 0 -76499.865 0 -76499.865 351.60883 1100 0 -76499.865 0 -76499.865 351.60883 1200 0 -76499.865 0 -76499.865 351.60883 1300 0 -76499.865 0 -76499.865 351.60883 1400 0 -76499.865 0 -76499.865 351.60883 1500 0 -76499.865 0 -76499.865 351.60883 1600 0 -76499.865 0 -76499.865 351.60883 1700 0 -76499.865 0 -76499.865 351.60883 1800 0 -76499.865 0 -76499.865 351.60883 1900 0 -76499.865 0 -76499.865 351.60883 2000 0 -76499.865 0 -76499.865 351.60883 2100 0 -76499.865 0 -76499.865 351.60883 2200 0 -76499.865 0 -76499.865 351.60883 2300 0 -76499.865 0 -76499.865 351.60883 2400 0 -76499.865 0 -76499.865 351.60883 2500 0 -76499.865 0 -76499.865 351.60883 2600 0 -76499.865 0 -76499.865 351.60883 2700 0 -76499.865 0 -76499.865 351.60883 2800 0 -76499.865 0 -76499.865 351.60883 2900 0 -76499.865 0 -76499.865 351.60883 3000 0 -76499.865 0 -76499.865 351.60883 3100 0 -76499.865 0 -76499.865 351.60883 3200 0 -76499.865 0 -76499.865 351.60883 3300 0 -76499.865 0 -76499.865 351.60883 3400 0 -76499.865 0 -76499.865 351.60883 3500 0 -76499.865 0 -76499.865 351.60883 3600 0 -76499.865 0 -76499.865 351.60883 3700 0 -76499.865 0 -76499.865 351.60883 3800 0 -76499.865 0 -76499.865 351.60883 3900 0 -76499.865 0 -76499.865 351.60883 4000 0 -76499.865 0 -76499.865 351.60883 4100 0 -76499.865 0 -76499.865 351.60883 4200 0 -76499.865 0 -76499.865 351.60883 4300 0 -76499.865 0 -76499.865 351.60883 4400 0 -76499.865 0 -76499.865 351.60883 4500 0 -76499.865 0 -76499.865 351.60883 4600 0 -76499.865 0 -76499.865 351.60883 4700 0 -76499.865 0 -76499.865 351.60883 4800 0 -76499.865 0 -76499.865 351.60883 4900 0 -76499.865 0 -76499.865 351.60883 5000 0 -76499.865 0 -76499.865 351.60883 5100 0 -76499.865 0 -76499.865 351.60883 5200 0 -76499.865 0 -76499.865 351.60883 5300 0 -76499.865 0 -76499.865 351.60883 5400 0 -76499.865 0 -76499.865 351.60883 5500 0 -76499.865 0 -76499.865 351.60883 5600 0 -76499.865 0 -76499.865 351.60883 5700 0 -76499.865 0 -76499.865 351.60883 5800 0 -76499.865 0 -76499.865 351.60883 5900 0 -76499.865 0 -76499.865 351.60883 6000 0 -76499.865 0 -76499.865 351.60883 6100 0 -76499.865 0 -76499.865 351.60883 6200 0 -76499.865 0 -76499.865 351.60883 6300 0 -76499.865 0 -76499.865 351.60883 6400 0 -76499.865 0 -76499.865 351.60883 6500 0 -76499.865 0 -76499.865 351.60883 6600 0 -76499.865 0 -76499.865 351.60883 6700 0 -76499.865 0 -76499.865 351.60883 6800 0 -76499.865 0 -76499.865 351.60883 6900 0 -76499.865 0 -76499.865 351.60883 7000 0 -76499.865 0 -76499.865 351.60883 7100 0 -76499.865 0 -76499.865 351.60883 7200 0 -76499.865 0 -76499.865 351.60883 7300 0 -76499.865 0 -76499.865 351.60883 7400 0 -76499.865 0 -76499.865 351.60883 7500 0 -76499.865 0 -76499.865 351.60883 7600 0 -76499.865 0 -76499.865 351.60883 7700 0 -76499.865 0 -76499.865 351.60883 7800 0 -76499.865 0 -76499.865 351.60883 7900 0 -76499.865 0 -76499.865 351.60883 8000 0 -76499.865 0 -76499.865 351.60883 8100 0 -76499.865 0 -76499.865 351.60883 8200 0 -76499.865 0 -76499.865 351.60883 8300 0 -76499.865 0 -76499.865 351.60883 8400 0 -76499.865 0 -76499.865 351.60883 8500 0 -76499.865 0 -76499.865 351.60883 8600 0 -76499.865 0 -76499.865 351.60883 8700 0 -76499.865 0 -76499.865 351.60883 8800 0 -76499.865 0 -76499.865 351.60883 8900 0 -76499.865 0 -76499.865 351.60883 9000 0 -76499.865 0 -76499.865 351.60883 9100 0 -76499.865 0 -76499.865 351.60883 9200 0 -76499.865 0 -76499.865 351.60883 9300 0 -76499.865 0 -76499.865 351.60883 9400 0 -76499.865 0 -76499.865 351.60883 9500 0 -76499.865 0 -76499.865 351.60883 9600 0 -76499.865 0 -76499.865 351.60883 9700 0 -76499.865 0 -76499.865 351.60883 9800 0 -76499.865 0 -76499.865 351.60883 9900 0 -76499.865 0 -76499.865 351.60883 10000 0 -76499.865 0 -76499.865 351.60883 10100 0 -76499.865 0 -76499.865 351.60883 10200 0 -76499.865 0 -76499.865 351.60883 10300 0 -76499.865 0 -76499.865 351.60883 10400 0 -76499.865 0 -76499.865 351.60883 10500 0 -76499.865 0 -76499.865 351.60883 10600 0 -76499.865 0 -76499.865 351.60883 10700 0 -76499.865 0 -76499.865 351.60883 10800 0 -76499.865 0 -76499.865 351.60883 10900 0 -76499.865 0 -76499.865 351.60883 11000 0 -76499.865 0 -76499.865 351.60883 11100 0 -76499.865 0 -76499.865 351.60883 11200 0 -76499.865 0 -76499.865 351.60883 11300 0 -76499.865 0 -76499.865 351.60883 11400 0 -76499.865 0 -76499.865 351.60883 11500 0 -76499.865 0 -76499.865 351.60883 11549 0 -76499.865 0 -76499.865 351.60883 Loop time of 429.958 on 32 procs for 11549 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76168.4278147 -76499.8654558 -76499.8654558 Force two-norm initial, final = 184.489 0.0540419 Force max component initial, final = 22.2967 0.0149957 Final line search alpha, max atom move = 0.0104197 0.00015625 Iterations, force evaluations = 11549 100005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.62 | 353.19 | 394.04 | 255.7 | 82.15 Neigh | 0.001708 | 0.0036989 | 0.0044971 | 1.5 | 0.00 Comm | 27.464 | 62.894 | 150.06 | 523.6 | 14.63 Output | 0.011249 | 0.01144 | 0.012267 | 0.2 | 0.00 Modify | 0.12932 | 0.23316 | 0.359 | 12.1 | 0.05 Other | | 13.62 | | | 3.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059.9 ave 39725 max 17812 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089917 Ave neighs/atom = 126.148 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11549 0 -76499.865 0 -76499.865 351.60883 11600 0 -76499.865 0 -76499.865 351.60883 11700 0 -76499.865 0 -76499.865 351.60883 11800 0 -76499.865 0 -76499.865 351.60883 11900 0 -76499.865 0 -76499.865 351.60883 12000 0 -76499.865 0 -76499.865 351.60883 12100 0 -76499.865 0 -76499.865 351.60883 12200 0 -76499.865 0 -76499.865 351.60883 12300 0 -76499.865 0 -76499.865 351.60883 12400 0 -76499.865 0 -76499.865 351.60883 12500 0 -76499.865 0 -76499.865 351.60883 12600 0 -76499.865 0 -76499.865 351.60883 12700 0 -76499.865 0 -76499.865 351.60883 12800 0 -76499.865 0 -76499.865 351.60883 12900 0 -76499.865 0 -76499.865 351.60883 13000 0 -76499.865 0 -76499.865 351.60883 13100 0 -76499.865 0 -76499.865 351.60883 13200 0 -76499.865 0 -76499.865 351.60883 13300 0 -76499.865 0 -76499.865 351.60883 13400 0 -76499.865 0 -76499.865 351.60883 13500 0 -76499.865 0 -76499.865 351.60883 13600 0 -76499.865 0 -76499.865 351.60883 13700 0 -76499.865 0 -76499.865 351.60883 13800 0 -76499.865 0 -76499.865 351.60883 13900 0 -76499.865 0 -76499.865 351.60883 14000 0 -76499.865 0 -76499.865 351.60883 14100 0 -76499.865 0 -76499.865 351.60883 14200 0 -76499.865 0 -76499.865 351.60883 14300 0 -76499.865 0 -76499.865 351.60883 14400 0 -76499.865 0 -76499.865 351.60883 14500 0 -76499.865 0 -76499.865 351.60883 14600 0 -76499.865 0 -76499.865 351.60883 14700 0 -76499.865 0 -76499.865 351.60883 14800 0 -76499.865 0 -76499.865 351.60883 14900 0 -76499.865 0 -76499.865 351.60883 15000 0 -76499.865 0 -76499.865 351.60883 15100 0 -76499.865 0 -76499.865 351.60883 15200 0 -76499.865 0 -76499.865 351.60883 15300 0 -76499.865 0 -76499.865 351.60883 15400 0 -76499.865 0 -76499.865 351.60883 15500 0 -76499.865 0 -76499.865 351.60883 15600 0 -76499.865 0 -76499.865 351.60883 15700 0 -76499.865 0 -76499.865 351.60883 15800 0 -76499.865 0 -76499.865 351.60883 15900 0 -76499.865 0 -76499.865 351.60883 16000 0 -76499.865 0 -76499.865 351.60883 16100 0 -76499.865 0 -76499.865 351.60883 16200 0 -76499.865 0 -76499.865 351.60883 16300 0 -76499.865 0 -76499.865 351.60883 16400 0 -76499.865 0 -76499.865 351.60883 16500 0 -76499.865 0 -76499.865 351.60883 16600 0 -76499.865 0 -76499.865 351.60883 16700 0 -76499.865 0 -76499.865 351.60883 16800 0 -76499.865 0 -76499.865 351.60883 16900 0 -76499.865 0 -76499.865 351.60883 17000 0 -76499.865 0 -76499.865 351.60883 17100 0 -76499.865 0 -76499.865 351.60883 17200 0 -76499.865 0 -76499.865 351.60883 17300 0 -76499.865 0 -76499.865 351.60883 17400 0 -76499.865 0 -76499.865 351.60883 17500 0 -76499.865 0 -76499.865 351.60883 17600 0 -76499.865 0 -76499.865 351.60883 17700 0 -76499.865 0 -76499.865 351.60883 17800 0 -76499.865 0 -76499.865 351.60883 17900 0 -76499.865 0 -76499.865 351.60883 18000 0 -76499.865 0 -76499.865 351.60883 18100 0 -76499.865 0 -76499.865 351.60883 18200 0 -76499.865 0 -76499.865 351.60883 18300 0 -76499.865 0 -76499.865 351.60883 18400 0 -76499.865 0 -76499.865 351.60883 18500 0 -76499.865 0 -76499.865 351.60883 18600 0 -76499.865 0 -76499.865 351.60883 18700 0 -76499.865 0 -76499.865 351.60883 18800 0 -76499.865 0 -76499.865 351.60883 18900 0 -76499.865 0 -76499.865 351.60883 19000 0 -76499.865 0 -76499.865 351.60883 19100 0 -76499.865 0 -76499.865 351.60883 19200 0 -76499.865 0 -76499.865 351.60883 19300 0 -76499.865 0 -76499.865 351.60883 19400 0 -76499.865 0 -76499.865 351.60883 19500 0 -76499.865 0 -76499.865 351.60883 19600 0 -76499.865 0 -76499.865 351.60883 19700 0 -76499.865 0 -76499.865 351.60883 19800 0 -76499.865 0 -76499.865 351.60883 19900 0 -76499.865 0 -76499.865 351.60883 20000 0 -76499.865 0 -76499.865 351.60883 20100 0 -76499.865 0 -76499.865 351.60883 20200 0 -76499.865 0 -76499.865 351.60883 20300 0 -76499.865 0 -76499.865 351.60883 20400 0 -76499.865 0 -76499.865 351.60883 20500 0 -76499.865 0 -76499.865 351.60883 20600 0 -76499.865 0 -76499.865 351.60883 20700 0 -76499.865 0 -76499.865 351.60883 20800 0 -76499.865 0 -76499.865 351.60883 20900 0 -76499.865 0 -76499.865 351.60883 21000 0 -76499.865 0 -76499.865 351.60883 21100 0 -76499.865 0 -76499.865 351.60883 21200 0 -76499.865 0 -76499.865 351.60883 21300 0 -76499.865 0 -76499.865 351.60883 21400 0 -76499.865 0 -76499.865 351.60883 21500 0 -76499.865 0 -76499.865 351.60883 21600 0 -76499.865 0 -76499.865 351.60883 21700 0 -76499.865 0 -76499.865 351.60883 21800 0 -76499.865 0 -76499.865 351.60883 21900 0 -76499.865 0 -76499.865 351.60883 22000 0 -76499.865 0 -76499.865 351.60883 22100 0 -76499.865 0 -76499.865 351.60883 22200 0 -76499.865 0 -76499.865 351.60883 22300 0 -76499.865 0 -76499.865 351.60883 22400 0 -76499.865 0 -76499.865 351.60883 22500 0 -76499.865 0 -76499.865 351.60883 22600 0 -76499.865 0 -76499.865 351.60883 22661 0 -76499.865 0 -76499.865 351.60883 Loop time of 425.385 on 32 procs for 11112 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76499.8654558 -76499.8654558 -76499.8654558 Force two-norm initial, final = 0.0540419 0.0540419 Force max component initial, final = 0.0149957 0.0149957 Final line search alpha, max atom move = 0.0104197 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.83 | 350.42 | 389.1 | 249.5 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.485 | 61.887 | 147.87 | 526.4 | 14.55 Output | 0.01067 | 0.011072 | 0.01186 | 0.2 | 0.00 Modify | 0.12737 | 0.25964 | 0.44099 | 18.5 | 0.06 Other | | 12.8 | | | 3.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22661 0 -76499.865 0 -76499.865 351.60883 152119.73 22700 0 -76500.066 0 -76500.066 0.95741373 152139.59 22800 0 -76500.067 0 -76500.067 -0.97383129 152139.24 22900 0 -76500.068 0 -76500.068 -0.21700417 152138.25 23000 0 -76500.068 0 -76500.068 9.5905977 152137.74 23100 0 -76500.068 0 -76500.068 4.0557557 152138.01 23200 0 -76500.068 0 -76500.068 -0.29482361 152137.85 23300 0 -76500.068 0 -76500.068 -0.16976822 152137.57 23400 0 -76500.068 0 -76500.068 0.093903422 152137.51 23500 0 -76500.068 0 -76500.068 -0.19865 152137.48 23600 0 -76500.068 0 -76500.068 1.1476082 152137.34 23700 0 -76500.068 0 -76500.068 0.060513259 152137.33 23800 0 -76500.068 0 -76500.068 -0.049747278 152137.23 23900 0 -76500.068 0 -76500.068 -1.0238887 152137.22 24000 0 -76500.069 0 -76500.069 -0.021750902 152135.94 24100 0 -76500.069 0 -76500.069 0.030731391 152135.96 24200 0 -76500.069 0 -76500.069 0.76829779 152135.92 24300 0 -76500.069 0 -76500.069 -0.039206431 152135.97 24400 0 -76500.069 0 -76500.069 0.046310313 152136 24500 0 -76500.069 0 -76500.069 -0.029673342 152135.99 24600 0 -76500.069 0 -76500.069 0.4777038 152135.91 24700 0 -76500.069 0 -76500.069 -0.057528834 152135.9 24800 0 -76500.069 0 -76500.069 0.019393379 152135.88 24900 0 -76500.069 0 -76500.069 -0.028819407 152135.87 24942 0 -76500.069 0 -76500.069 -0.4661912 152135.9 Loop time of 40.1652 on 32 procs for 2281 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8654558 -76500.0686185 -76500.0686185 Force two-norm initial, final = 334.079 0.102174 Force max component initial, final = 299.463 0.0858647 Final line search alpha, max atom move = 9.643e-06 8.27994e-07 Iterations, force evaluations = 2281 7739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.824 | 28.24 | 30.702 | 49.3 | 70.31 Neigh | 2.0811 | 4.4813 | 5.2558 | 52.8 | 11.16 Comm | 2.7317 | 5.3637 | 12.295 | 144.0 | 13.35 Output | 0.0022602 | 0.0023139 | 0.0025187 | 0.1 | 0.01 Modify | 0.010361 | 0.020775 | 0.032974 | 4.9 | 0.05 Other | | 2.057 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 2453 Dangerous builds = 1918 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24942 0 -76500.069 0 -76500.069 -0.4661912 152135.9 25000 0 -76500.069 0 -76500.069 0.32775415 152135.85 25100 0 -76500.069 0 -76500.069 -0.0058350282 152135.87 25200 0 -76500.069 0 -76500.069 0.21963775 152135.85 25300 0 -76500.069 0 -76500.069 -0.026142727 152135.86 25400 0 -76500.069 0 -76500.069 -0.25676402 152135.87 25500 0 -76500.069 0 -76500.069 -0.10145072 152135.86 25600 0 -76500.069 0 -76500.069 0.0071411868 152135.85 25700 0 -76500.069 0 -76500.069 0.020349719 152135.84 25800 0 -76500.069 0 -76500.069 0.3872889 152135.82 25900 0 -76500.069 0 -76500.069 -1.0435207 152135.9 26000 0 -76500.069 0 -76500.069 -0.011552514 152135.84 26100 0 -76500.069 0 -76500.069 -0.23975447 152135.85 26200 0 -76500.069 0 -76500.069 0.039829062 152135.83 26300 0 -76500.069 0 -76500.069 0.059667722 152135.82 26400 0 -76500.069 0 -76500.069 -0.046218577 152135.83 26500 0 -76500.069 0 -76500.069 -0.0076560043 152135.82 26600 0 -76500.069 0 -76500.069 -0.0049812639 152135.82 26700 0 -76500.069 0 -76500.069 -0.0038240152 152135.82 26800 0 -76500.069 0 -76500.069 0.0081676168 152135.82 26900 0 -76500.069 0 -76500.069 0.030104359 152135.82 27000 0 -76500.069 0 -76500.069 -0.0053292198 152135.82 27100 0 -76500.069 0 -76500.069 0.16906521 152135.81 27200 0 -76500.069 0 -76500.069 -0.024713946 152135.82 27300 0 -76500.069 0 -76500.069 0.14083227 152135.81 27400 0 -76500.069 0 -76500.069 0.49107845 152135.79 27500 0 -76500.069 0 -76500.069 0.050450852 152135.81 27600 0 -76500.069 0 -76500.069 -0.003952115 152135.81 27700 0 -76500.069 0 -76500.069 -0.0018782581 152135.81 27800 0 -76500.069 0 -76500.069 -0.0023455529 152135.67 27900 0 -76500.069 0 -76500.069 -0.056843102 152135.68 28000 0 -76500.069 0 -76500.069 -0.015848374 152135.82 28100 0 -76500.069 0 -76500.069 -0.19946164 152135.82 28200 0 -76500.069 0 -76500.069 -0.0061710546 152135.81 28300 0 -76500.069 0 -76500.069 0.13159041 152135.8 28400 0 -76500.069 0 -76500.069 0.040382617 152135.8 28500 0 -76500.069 0 -76500.069 0.1411462 152135.79 28600 0 -76500.069 0 -76500.069 -0.0012462925 152135.8 28700 0 -76500.069 0 -76500.069 -0.12543188 152135.81 28800 0 -76500.069 0 -76500.069 0.00011232202 152135.8 28900 0 -76500.069 0 -76500.069 0.044738387 152135.8 29000 0 -76500.069 0 -76500.069 -0.053169586 152135.8 29100 0 -76500.069 0 -76500.069 0.03334287 152135.8 29200 0 -76500.069 0 -76500.069 -0.091521875 152135.8 29300 0 -76500.069 0 -76500.069 0.16142984 152135.79 29400 0 -76500.069 0 -76500.069 0.039478577 152135.8 29500 0 -76500.069 0 -76500.069 0.021550993 152135.8 29600 0 -76500.069 0 -76500.069 0.015900202 152135.79 29700 0 -76500.069 0 -76500.069 -0.0032043858 152135.79 29800 0 -76500.069 0 -76500.069 -0.029683025 152135.79 29900 0 -76500.069 0 -76500.069 0.064238061 152135.79 30000 0 -76500.069 0 -76500.069 0.31841013 152135.77 30100 0 -76500.069 0 -76500.069 0.12948003 152135.75 30200 0 -76500.069 0 -76500.069 0.028969318 152135.75 30300 0 -76500.069 0 -76500.069 0.011190452 152135.75 30400 0 -76500.069 0 -76500.069 0.0038509551 152135.75 30500 0 -76500.069 0 -76500.069 -0.0056720044 152135.76 30600 0 -76500.069 0 -76500.069 -0.010195526 152135.76 30700 0 -76500.069 0 -76500.069 -0.024515043 152135.76 30800 0 -76500.069 0 -76500.069 -0.094159187 152135.76 30900 0 -76500.069 0 -76500.069 0.12315109 152135.75 31000 0 -76500.069 0 -76500.069 -0.034770574 152135.76 31100 0 -76500.069 0 -76500.069 -0.023528481 152135.78 31200 0 -76500.069 0 -76500.069 0.0081945829 152135.78 31300 0 -76500.069 0 -76500.069 0.029691944 152135.78 31400 0 -76500.069 0 -76500.069 0.04686542 152135.78 31500 0 -76500.069 0 -76500.069 0.026755532 152135.78 31600 0 -76500.069 0 -76500.069 0.0048542782 152135.78 31700 0 -76500.069 0 -76500.069 0.010211941 152135.78 31800 0 -76500.069 0 -76500.069 0.020541242 152135.78 31900 0 -76500.069 0 -76500.069 0.035769051 152135.78 32000 0 -76500.069 0 -76500.069 0.046885466 152135.78 32100 0 -76500.069 0 -76500.069 0.013263564 152135.78 32200 0 -76500.069 0 -76500.069 0.027205409 152135.78 32300 0 -76500.069 0 -76500.069 0.041031237 152135.78 32400 0 -76500.069 0 -76500.069 0.007895716 152135.78 32500 0 -76500.069 0 -76500.069 0.043655619 152135.78 32600 0 -76500.069 0 -76500.069 0.008076875 152135.78 32700 0 -76500.069 0 -76500.069 0.016070248 152135.78 32800 0 -76500.069 0 -76500.069 0.050130061 152135.78 32900 0 -76500.069 0 -76500.069 0.025385007 152135.78 33000 0 -76500.069 0 -76500.069 0.030077742 152135.78 33100 0 -76500.069 0 -76500.069 0.040314458 152135.78 33200 0 -76500.069 0 -76500.069 0.02707633 152135.78 33300 0 -76500.069 0 -76500.069 0.01427504 152135.78 33400 0 -76500.069 0 -76500.069 0.010904492 152135.78 33500 0 -76500.069 0 -76500.069 0.017061157 152135.78 33600 0 -76500.069 0 -76500.069 0.019003615 152135.78 33700 0 -76500.069 0 -76500.069 0.029299559 152135.78 33800 0 -76500.069 0 -76500.069 0.033968722 152135.78 33900 0 -76500.069 0 -76500.069 0.0053147872 152135.78 34000 0 -76500.069 0 -76500.069 -0.28879901 152135.79 34100 0 -76500.069 0 -76500.069 0.092864309 152135.77 34200 0 -76500.069 0 -76500.069 -0.0034720235 152135.78 34300 0 -76500.069 0 -76500.069 -0.0081287042 152135.78 34400 0 -76500.069 0 -76500.069 -0.097874893 152135.79 34500 0 -76500.069 0 -76500.069 -0.0028373444 152135.78 34600 0 -76500.069 0 -76500.069 -0.00085163946 152135.78 34700 0 -76500.069 0 -76500.069 -0.14744617 152135.79 34800 0 -76500.069 0 -76500.069 0.04220792 152135.78 34900 0 -76500.069 0 -76500.069 -0.0051755151 152135.78 35000 0 -76500.069 0 -76500.069 -0.00046762905 152135.78 35100 0 -76500.069 0 -76500.069 0.015129321 152135.78 35200 0 -76500.069 0 -76500.069 -0.0034664937 152135.78 35300 0 -76500.069 0 -76500.069 -0.0037226498 152135.78 35400 0 -76500.069 0 -76500.069 -0.0033239799 152135.8 35500 0 -76500.069 0 -76500.069 -0.11022246 152135.81 35600 0 -76500.069 0 -76500.069 -0.0093045888 152135.8 35700 0 -76500.069 0 -76500.069 -0.019833627 152135.8 35800 0 -76500.069 0 -76500.069 0.0005936512 152135.8 35900 0 -76500.069 0 -76500.069 -0.095394545 152135.8 36000 0 -76500.069 0 -76500.069 -0.004049548 152135.8 36100 0 -76500.069 0 -76500.069 0.075591845 152135.79 36200 0 -76500.069 0 -76500.069 0.00017946722 152135.8 36300 0 -76500.069 0 -76500.069 0.29846895 152135.78 36400 0 -76500.069 0 -76500.069 -0.5778124 152135.83 36500 0 -76500.069 0 -76500.069 0.027847969 152135.79 36600 0 -76500.069 0 -76500.069 0.00063579585 152135.8 36700 0 -76500.069 0 -76500.069 -0.0074465474 152135.8 36800 0 -76500.069 0 -76500.069 -0.024490007 152135.8 36900 0 -76500.069 0 -76500.069 -0.017672043 152135.8 37000 0 -76500.069 0 -76500.069 -0.12036565 152135.8 37100 0 -76500.069 0 -76500.069 -0.0072771819 152135.79 37200 0 -76500.069 0 -76500.069 0.00021019653 152135.79 37300 0 -76500.069 0 -76500.069 0.30666642 152135.78 37400 0 -76500.069 0 -76500.069 -0.037149465 152135.8 37500 0 -76500.069 0 -76500.069 0.0078219947 152135.79 37600 0 -76500.069 0 -76500.069 0.061262348 152135.79 37700 0 -76500.069 0 -76500.069 -0.010316802 152135.79 37800 0 -76500.069 0 -76500.069 -0.040235546 152135.8 37900 0 -76500.069 0 -76500.069 0.1083823 152135.79 38000 0 -76500.069 0 -76500.069 -0.0048518231 152135.79 38100 0 -76500.069 0 -76500.069 0.019060308 152135.79 38200 0 -76500.069 0 -76500.069 -0.01077201 152135.79 38300 0 -76500.069 0 -76500.069 0.072862243 152135.79 38400 0 -76500.069 0 -76500.069 0.064393354 152135.79 38500 0 -76500.069 0 -76500.069 -0.0090973551 152135.79 38600 0 -76500.069 0 -76500.069 0.0040094842 152135.79 38700 0 -76500.069 0 -76500.069 -0.19724728 152135.8 38800 0 -76500.069 0 -76500.069 0.05309337 152135.79 38900 0 -76500.069 0 -76500.069 0.0079431663 152135.79 39000 0 -76500.069 0 -76500.069 0.0088664184 152135.79 39100 0 -76500.069 0 -76500.069 -0.032652793 152135.79 39200 0 -76500.069 0 -76500.069 0.04276922 152135.79 39292 0 -76500.069 0 -76500.069 0.24987678 152135.78 Loop time of 197.242 on 32 procs for 14350 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.0686185 -76500.0687142 -76500.0687142 Force two-norm initial, final = 0.102123 0.0438252 Force max component initial, final = 0.085815 0.0301221 Final line search alpha, max atom move = 1.61997e-05 4.87969e-07 Iterations, force evaluations = 14350 39307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 141.86 | 154.77 | 118.9 | 71.92 Neigh | 8.5938 | 18.5 | 21.718 | 107.0 | 9.38 Comm | 13.013 | 26.684 | 61.306 | 322.4 | 13.53 Output | 0.014036 | 0.01422 | 0.015316 | 0.2 | 0.01 Modify | 0.052343 | 0.10279 | 0.16677 | 10.9 | 0.05 Other | | 10.08 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17967 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 10136 Dangerous builds = 7733 print "GAMMA: $a $b ${ener}" GAMMA: 1 26 -76500.0687142182 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 27*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-27y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76183.396 0 -76183.396 3765.4831 100 0 -76490.222 0 -76490.222 -3810.076 200 0 -76496.834 0 -76496.834 -4297.0631 300 0 -76497.792 0 -76497.792 -3737.0943 400 0 -76499.319 0 -76499.319 -1831.0662 500 0 -76499.608 0 -76499.608 -870.79281 600 0 -76499.692 0 -76499.692 -303.13062 700 0 -76499.712 0 -76499.712 -210.66209 800 0 -76499.719 0 -76499.719 -128.12795 900 0 -76499.753 0 -76499.753 450.12858 1000 0 -76499.755 0 -76499.755 477.23087 1100 0 -76499.758 0 -76499.758 662.58546 1200 0 -76499.758 0 -76499.758 746.36647 1300 0 -76499.758 0 -76499.758 747.19503 1400 0 -76499.758 0 -76499.758 752.78362 1500 0 -76499.758 0 -76499.758 755.05691 1600 0 -76499.758 0 -76499.758 763.33733 1700 0 -76499.758 0 -76499.758 763.90979 1800 0 -76499.758 0 -76499.758 770.296 1900 0 -76499.758 0 -76499.758 772.14937 2000 0 -76499.758 0 -76499.758 773.39158 2100 0 -76499.758 0 -76499.758 773.65367 2200 0 -76499.758 0 -76499.758 774.5669 2300 0 -76499.758 0 -76499.758 774.37594 2397 0 -76499.758 0 -76499.758 774.43518 Loop time of 40.1294 on 32 procs for 2397 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76183.3955597 -76499.7581383 -76499.7581383 Force two-norm initial, final = 175.565 9.78772e-05 Force max component initial, final = 20.6935 2.07969e-05 Final line search alpha, max atom move = 1 2.07969e-05 Iterations, force evaluations = 2397 9269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.524 | 32.756 | 36.654 | 78.1 | 81.63 Neigh | 0.001657 | 0.0036901 | 0.0045009 | 1.5 | 0.01 Comm | 2.6167 | 5.907 | 13.509 | 154.5 | 14.72 Output | 0.0021937 | 0.0022794 | 0.0024683 | 0.1 | 0.01 Modify | 0.011844 | 0.022204 | 0.033968 | 4.2 | 0.06 Other | | 1.438 | | | 3.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34058.2 ave 39697 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089864 Ave neighs/atom = 126.142 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2397 0 -76499.758 0 -76499.758 774.43518 2398 0 -76499.758 0 -76499.758 774.43684 Loop time of 0.0259267 on 32 procs for 1 steps with 8640 atoms 53.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7581383 -76499.7581383 -76499.7581383 Force two-norm initial, final = 9.78772e-05 9.68799e-05 Force max component initial, final = 2.07969e-05 2.03157e-05 Final line search alpha, max atom move = 1 2.03157e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079589 | 0.011328 | 0.013004 | 1.5 | 43.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078321 | 0.0022219 | 0.0050693 | 2.9 | 8.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.5384e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01237 | | | 47.70 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39744 max 18151 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2398 0 -76499.758 0 -76499.758 774.43684 152119.73 2400 0 -76499.949 0 -76499.949 -7.6096089 152166.67 2500 0 -76499.956 0 -76499.956 -0.74881895 152163.01 2600 0 -76499.956 0 -76499.956 -3.194748 152163.13 2700 0 -76499.956 0 -76499.956 0.068337677 152163.09 2800 0 -76499.956 0 -76499.956 -0.13905215 152163.1 2900 0 -76499.956 0 -76499.956 0.065984141 152163.12 3000 0 -76499.956 0 -76499.956 0.054247442 152163.13 3100 0 -76499.956 0 -76499.956 4.9327799 152163.03 3200 0 -76499.956 0 -76499.956 0.010346033 152163.34 3300 0 -76499.956 0 -76499.956 0.46205296 152163.33 3400 0 -76499.956 0 -76499.956 -0.016698896 152163.38 3500 0 -76499.956 0 -76499.956 0.12176297 152163.36 3600 0 -76499.956 0 -76499.956 -0.12729712 152163.4 3700 0 -76499.956 0 -76499.956 -0.02902567 152163.41 3800 0 -76499.956 0 -76499.956 -0.0826835 152163.42 3900 0 -76499.956 0 -76499.956 0.73577041 152163.4 4000 0 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-76499.957 0 -76499.957 0.0098051256 152163.65 22400 0 -76499.957 0 -76499.957 0.013605716 152163.65 22500 0 -76499.957 0 -76499.957 -0.007887033 152163.65 22600 0 -76499.957 0 -76499.957 -0.005296241 152163.65 22700 0 -76499.957 0 -76499.957 -0.0034222755 152163.66 22800 0 -76499.957 0 -76499.957 0.046240706 152163.65 22900 0 -76499.957 0 -76499.957 0.12406932 152163.65 23000 0 -76499.957 0 -76499.957 -0.00391983 152163.66 23100 0 -76499.957 0 -76499.957 0.0035993447 152163.66 23200 0 -76499.957 0 -76499.957 0.0023154702 152163.66 23300 0 -76499.957 0 -76499.957 -0.15066296 152163.66 23400 0 -76499.957 0 -76499.957 0.00039841214 152163.66 23500 0 -76499.957 0 -76499.957 -0.0085370732 152163.66 23600 0 -76499.957 0 -76499.957 0.0059024958 152163.66 23700 0 -76499.957 0 -76499.957 -0.0019491377 152163.66 23701 0 -76499.957 0 -76499.957 0.00017278883 152163.66 Loop time of 281.834 on 32 procs for 21303 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7581383 -76499.956613 -76499.956613 Force two-norm initial, final = 342.663 9.96415e-05 Force max component initial, final = 326.036 4.34354e-05 Final line search alpha, max atom move = 1 4.34354e-05 Iterations, force evaluations = 21303 57412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.28 | 206.36 | 226.1 | 151.9 | 73.22 Neigh | 10.14 | 22.283 | 26.173 | 117.8 | 7.91 Comm | 18.489 | 38.357 | 88.182 | 393.9 | 13.61 Output | 0.021119 | 0.021445 | 0.023056 | 0.2 | 0.01 Modify | 0.077554 | 0.14834 | 0.22055 | 12.0 | 0.05 Other | | 14.67 | | | 5.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18151 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 12216 Dangerous builds = 8355 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23701 0 -76499.957 0 -76499.957 0.00017278883 152163.66 23763 0 -76499.957 0 -76499.957 4.9230754e-05 152163.66 Loop time of 0.634371 on 32 procs for 62 steps with 8640 atoms 76.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.956613 -76499.956613 -76499.956613 Force two-norm initial, final = 9.96562e-05 7.59636e-05 Force max component initial, final = 4.34801e-05 1.08638e-05 Final line search alpha, max atom move = 1 1.08638e-05 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34636 | 0.44776 | 0.49246 | 7.4 | 70.58 Neigh | 0.018233 | 0.040076 | 0.047087 | 5.0 | 6.32 Comm | 0.042161 | 0.084319 | 0.19198 | 18.0 | 13.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016236 | 0.00031798 | 0.00048757 | 0.6 | 0.05 Other | | 0.0619 | | | 9.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18151 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 22 Dangerous builds = 13 print "GAMMA: $a $b ${ener}" GAMMA: 1 27 -76499.9566129897 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 28*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-28y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76200.491 0 -76200.491 3544.3892 100 0 -76488.633 0 -76488.633 -3615.7747 200 0 -76497.152 0 -76497.152 -3958.0134 300 0 -76497.678 0 -76497.678 -3510.8429 400 0 -76498.64 0 -76498.64 -2491.2276 500 0 -76499.445 0 -76499.445 -750.91734 600 0 -76499.5 0 -76499.5 -558.94206 700 0 -76499.526 0 -76499.526 -386.37634 800 0 -76499.568 0 -76499.568 17.312688 900 0 -76499.582 0 -76499.582 78.914762 1000 0 -76499.591 0 -76499.591 211.33408 1100 0 -76499.596 0 -76499.596 301.02519 1200 0 -76499.598 0 -76499.598 343.65877 1300 0 -76499.607 0 -76499.607 700.58703 1400 0 -76499.607 0 -76499.607 716.00679 1500 0 -76499.607 0 -76499.607 794.84386 1600 0 -76499.607 0 -76499.607 788.78997 1700 0 -76499.607 0 -76499.607 788.19116 1800 0 -76499.607 0 -76499.607 786.68113 1900 0 -76499.607 0 -76499.607 784.68118 2000 0 -76499.607 0 -76499.607 783.13711 2100 0 -76499.607 0 -76499.607 781.5628 2200 0 -76499.607 0 -76499.607 780.68407 2300 0 -76499.607 0 -76499.607 780.27479 2400 0 -76499.607 0 -76499.607 779.84134 2500 0 -76499.607 0 -76499.607 779.13555 2600 0 -76499.607 0 -76499.607 778.84971 2700 0 -76499.607 0 -76499.607 778.4707 2800 0 -76499.607 0 -76499.607 778.22528 2900 0 -76499.607 0 -76499.607 778.00277 2988 0 -76499.607 0 -76499.607 778.04882 Loop time of 48.5835 on 32 procs for 2988 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76200.4905868 -76499.6071486 -76499.6071486 Force two-norm initial, final = 165.82 9.30905e-05 Force max component initial, final = 18.8808 1.35711e-05 Final line search alpha, max atom move = 1 1.35711e-05 Iterations, force evaluations = 2988 11151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.398 | 39.548 | 44.229 | 85.7 | 81.40 Neigh | 0.0016623 | 0.0036926 | 0.004494 | 1.5 | 0.01 Comm | 3.2486 | 7.1666 | 16.277 | 167.6 | 14.75 Output | 0.002795 | 0.0029161 | 0.0030701 | 0.1 | 0.01 Modify | 0.01414 | 0.026701 | 0.04148 | 4.6 | 0.05 Other | | 1.835 | | | 3.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39725 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2988 0 -76499.607 0 -76499.607 778.04882 2989 0 -76499.607 0 -76499.607 778.04543 Loop time of 0.0262046 on 32 procs for 1 steps with 8640 atoms 55.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6071486 -76499.6071486 -76499.6071486 Force two-norm initial, final = 9.30905e-05 9.85905e-05 Force max component initial, final = 1.35711e-05 1.60311e-05 Final line search alpha, max atom move = 1 1.60311e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080004 | 0.011285 | 0.012952 | 1.5 | 43.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000808 | 0.0022121 | 0.0049117 | 2.8 | 8.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 9.7901e-06 | 1.7881e-05 | 0.1 | 0.04 Other | | 0.0127 | | | 48.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39737 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2989 0 -76499.607 0 -76499.607 778.04543 152119.73 3000 0 -76499.802 0 -76499.802 -18.642071 152163.68 3100 0 -76499.806 0 -76499.806 -0.88308473 152163.18 3200 0 -76499.807 0 -76499.807 -0.24690815 152163.14 3300 0 -76499.807 0 -76499.807 -2.7182181 152163.43 3400 0 -76499.807 0 -76499.807 -0.43320018 152163.37 3500 0 -76499.807 0 -76499.807 -1.3258407 152163.45 3600 0 -76499.807 0 -76499.807 -0.19600375 152163.38 3700 0 -76499.807 0 -76499.807 0.27105248 152163.37 3800 0 -76499.807 0 -76499.807 -0.15189283 152163.39 3900 0 -76499.807 0 -76499.807 -0.29392669 152163.43 4000 0 -76499.807 0 -76499.807 0.46418796 152163.42 4100 0 -76499.807 0 -76499.807 -0.1942002 152163.6 4200 0 -76499.807 0 -76499.807 0.34995882 152163.56 4300 0 -76499.807 0 -76499.807 0.53848026 152163.57 4400 0 -76499.807 0 -76499.807 -2.0171915 152163.69 4500 0 -76499.807 0 -76499.807 -3.5187051 152163.76 4600 0 -76499.807 0 -76499.807 0.048209559 152163.67 4700 0 -76499.807 0 -76499.807 -0.036206656 152163.68 4800 0 -76499.807 0 -76499.807 -1.1999623 152163.73 4900 0 -76499.807 0 -76499.807 -0.071414211 152163.74 5000 0 -76499.807 0 -76499.807 -0.034014463 152163.74 5100 0 -76499.807 0 -76499.807 -0.46027945 152163.76 5200 0 -76499.807 0 -76499.807 0.046705814 152163.74 5300 0 -76499.807 0 -76499.807 0.014445083 152163.8 5400 0 -76499.807 0 -76499.807 0.028426283 152163.8 5500 0 -76499.807 0 -76499.807 -0.0099055312 152163.81 5600 0 -76499.807 0 -76499.807 0.03718461 152163.83 5700 0 -76499.807 0 -76499.807 0.10903506 152163.82 5800 0 -76499.807 0 -76499.807 -1.1024039 152163.88 5900 0 -76499.807 0 -76499.807 0.05311541 152163.82 6000 0 -76499.807 0 -76499.807 0.30130626 152163.81 6100 0 -76499.807 0 -76499.807 0.00045899232 152163.9 6200 0 -76499.807 0 -76499.807 0.10399366 152163.89 6300 0 -76499.807 0 -76499.807 0.00353504 152163.89 6400 0 -76499.807 0 -76499.807 -0.0079679162 152163.89 6500 0 -76499.807 0 -76499.807 -0.7671102 152163.94 6600 0 -76499.807 0 -76499.807 -0.022867731 152163.89 6700 0 -76499.807 0 -76499.807 0.034300213 152163.89 6800 0 -76499.807 0 -76499.807 -1.0303181 152163.96 6900 0 -76499.807 0 -76499.807 0.0019189639 152163.88 7000 0 -76499.807 0 -76499.807 -0.28952287 152163.9 7100 0 -76499.807 0 -76499.807 0.04354341 152163.88 7200 0 -76499.807 0 -76499.807 0.031059801 152163.88 7300 0 -76499.807 0 -76499.807 0.70741509 152163.84 7400 0 -76499.807 0 -76499.807 0.2930466 152163.86 7500 0 -76499.808 0 -76499.808 -0.1157691 152163.89 7600 0 -76499.808 0 -76499.808 -0.27149413 152163.89 7700 0 -76499.808 0 -76499.808 -0.033192865 152163.88 7800 0 -76499.808 0 -76499.808 0.032987232 152163.87 7900 0 -76499.808 0 -76499.808 0.49587824 152163.85 8000 0 -76499.808 0 -76499.808 -0.0027585677 152163.88 8100 0 -76499.808 0 -76499.808 0.19754893 152163.87 8200 0 -76499.808 0 -76499.808 -0.0024553415 152163.88 8300 0 -76499.808 0 -76499.808 -0.023439621 152163.88 8400 0 -76499.808 0 -76499.808 -0.12712015 152163.89 8500 0 -76499.808 0 -76499.808 -0.27768425 152163.89 8600 0 -76499.808 0 -76499.808 0.11172995 152163.87 8700 0 -76499.808 0 -76499.808 0.10060465 152163.87 8800 0 -76499.808 0 -76499.808 -0.0045200728 152163.88 8900 0 -76499.808 0 -76499.808 0.037326132 152163.88 9000 0 -76499.808 0 -76499.808 -0.058186436 152163.88 9100 0 -76499.808 0 -76499.808 0.0075678603 152163.88 9200 0 -76499.808 0 -76499.808 -0.00054494857 152163.88 9300 0 -76499.808 0 -76499.808 0.1346571 152163.87 9400 0 -76499.808 0 -76499.808 -0.010645266 152163.88 9500 0 -76499.808 0 -76499.808 -0.0056045574 152163.88 9600 0 -76499.808 0 -76499.808 0.0041628658 152163.88 9700 0 -76499.808 0 -76499.808 -0.065782857 152163.88 9800 0 -76499.808 0 -76499.808 -0.10275214 152163.88 9900 0 -76499.808 0 -76499.808 0.0002334779 152163.88 10000 0 -76499.808 0 -76499.808 -0.0079308876 152163.88 10100 0 -76499.808 0 -76499.808 0.095838977 152163.88 10200 0 -76499.808 0 -76499.808 0.029767222 152163.88 10300 0 -76499.808 0 -76499.808 0.0079694897 152163.88 10400 0 -76499.808 0 -76499.808 -0.12988918 152163.89 10439 0 -76499.808 0 -76499.808 -0.31345906 152163.9 Loop time of 115.581 on 32 procs for 7450 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6071486 -76499.8075114 -76499.8075114 Force two-norm initial, final = 344.216 0.0518965 Force max component initial, final = 327.518 0.0322378 Final line search alpha, max atom move = 1.2054e-05 3.88596e-07 Iterations, force evaluations = 7450 23167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.509 | 83.588 | 91.174 | 92.2 | 72.32 Neigh | 4.7695 | 10.476 | 12.316 | 80.7 | 9.06 Comm | 7.6448 | 15.503 | 35.352 | 247.6 | 13.41 Output | 0.0072489 | 0.0073835 | 0.0080225 | 0.2 | 0.01 Modify | 0.031096 | 0.060311 | 0.10065 | 8.2 | 0.05 Other | | 5.945 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 5750 Dangerous builds = 4210 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10439 0 -76499.808 0 -76499.808 -0.31345906 152163.9 10500 0 -76499.808 0 -76499.808 0.027282526 152163.88 10600 0 -76499.808 0 -76499.808 0.027025246 152163.88 10700 0 -76499.808 0 -76499.808 0.05131406 152163.88 10800 0 -76499.808 0 -76499.808 0.043404007 152163.88 10900 0 -76499.808 0 -76499.808 0.010187256 152163.88 11000 0 -76499.808 0 -76499.808 0.027440617 152163.88 11100 0 -76499.808 0 -76499.808 0.0015987329 152163.88 11200 0 -76499.808 0 -76499.808 -0.11155959 152163.89 11300 0 -76499.808 0 -76499.808 -0.047255228 152163.88 11400 0 -76499.808 0 -76499.808 0.053010894 152163.88 11500 0 -76499.808 0 -76499.808 0.043703455 152163.88 11600 0 -76499.808 0 -76499.808 -0.56214878 152163.91 11700 0 -76499.808 0 -76499.808 -0.041919594 152163.88 11800 0 -76499.808 0 -76499.808 0.027678949 152163.88 11900 0 -76499.808 0 -76499.808 -0.0056279723 152163.88 12000 0 -76499.808 0 -76499.808 -0.0230931 152163.88 12100 0 -76499.808 0 -76499.808 0.071451233 152163.88 12200 0 -76499.808 0 -76499.808 0.023346766 152163.88 12300 0 -76499.808 0 -76499.808 -0.013569659 152163.88 12305 0 -76499.808 0 -76499.808 -0.03126219 152163.88 Loop time of 23.3618 on 32 procs for 1866 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8075114 -76499.8075119 -76499.8075119 Force two-norm initial, final = 0.0518942 0.00704212 Force max component initial, final = 0.0322327 0.0068897 Final line search alpha, max atom move = 0.000226721 1.56204e-06 Iterations, force evaluations = 1866 4671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.431 | 16.873 | 18.432 | 41.5 | 72.23 Neigh | 0.94723 | 2.0806 | 2.446 | 36.0 | 8.91 Comm | 1.5243 | 3.117 | 7.0981 | 111.1 | 13.34 Output | 0.0018163 | 0.0018712 | 0.0020094 | 0.1 | 0.01 Modify | 0.0060313 | 0.012149 | 0.020142 | 3.8 | 0.05 Other | | 1.277 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 1142 Dangerous builds = 894 print "GAMMA: $a $b ${ener}" GAMMA: 1 28 -76499.8075118567 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 29*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 2.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-29y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76219.191 0 -76219.191 3340.3927 100 0 -76487.588 0 -76487.588 -3546.0153 200 0 -76497.162 0 -76497.162 -3689.0468 300 0 -76497.726 0 -76497.726 -3159.235 400 0 -76498.572 0 -76498.572 -2033.75 500 0 -76499.233 0 -76499.233 -734.562 600 0 -76499.33 0 -76499.33 -311.39487 700 0 -76499.341 0 -76499.341 -282.69571 800 0 -76499.396 0 -76499.396 156.3823 900 0 -76499.403 0 -76499.403 252.85261 1000 0 -76499.417 0 -76499.417 560.92689 1100 0 -76499.417 0 -76499.417 583.09686 1200 0 -76499.418 0 -76499.418 597.89028 1300 0 -76499.418 0 -76499.418 625.07715 1400 0 -76499.418 0 -76499.418 641.94821 1500 0 -76499.419 0 -76499.419 666.38687 1600 0 -76499.419 0 -76499.419 675.52735 1700 0 -76499.419 0 -76499.419 704.26726 1800 0 -76499.419 0 -76499.419 716.15489 1900 0 -76499.419 0 -76499.419 723.16124 2000 0 -76499.419 0 -76499.419 738.32312 2100 0 -76499.419 0 -76499.419 749.72515 2200 0 -76499.419 0 -76499.419 763.44401 2300 0 -76499.419 0 -76499.419 772.14771 2400 0 -76499.419 0 -76499.419 773.65865 2500 0 -76499.419 0 -76499.419 777.35153 2600 0 -76499.419 0 -76499.419 781.48166 2700 0 -76499.419 0 -76499.419 781.48306 2800 0 -76499.419 0 -76499.419 781.52584 2900 0 -76499.419 0 -76499.419 781.51535 3000 0 -76499.419 0 -76499.419 781.5248 3100 0 -76499.419 0 -76499.419 781.52936 3200 0 -76499.419 0 -76499.419 781.53214 3207 0 -76499.419 0 -76499.419 781.53354 Loop time of 57.1445 on 32 procs for 3207 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76219.1905429 -76499.4194787 -76499.4194787 Force two-norm initial, final = 155.43 9.84103e-05 Force max component initial, final = 17.0819 1.37598e-05 Final line search alpha, max atom move = 1 1.37598e-05 Iterations, force evaluations = 3207 13164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.432 | 46.608 | 52.066 | 92.9 | 81.56 Neigh | 0.0016601 | 0.0036926 | 0.004499 | 1.5 | 0.01 Comm | 3.6653 | 8.2771 | 19.281 | 187.2 | 14.48 Output | 0.0031054 | 0.0031792 | 0.0033925 | 0.1 | 0.01 Modify | 0.016746 | 0.029685 | 0.04306 | 4.2 | 0.05 Other | | 2.223 | | | 3.89 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34051.5 ave 39725 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089648 Ave neighs/atom = 126.117 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3207 0 -76499.419 0 -76499.419 781.53354 3208 0 -76499.419 0 -76499.419 781.53252 Loop time of 0.0262862 on 32 procs for 1 steps with 8640 atoms 51.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4194787 -76499.4194787 -76499.4194787 Force two-norm initial, final = 9.84103e-05 9.75818e-05 Force max component initial, final = 1.37598e-05 1.68416e-05 Final line search alpha, max atom move = 1 1.68416e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007983 | 0.011412 | 0.013092 | 1.6 | 43.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081444 | 0.0022343 | 0.0051079 | 3.0 | 8.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.9423e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01263 | | | 48.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3208 0 -76499.419 0 -76499.419 781.53252 152119.73 3300 0 -76499.62 0 -76499.62 -22.845259 152164.76 3400 0 -76499.62 0 -76499.62 0.72379503 152163.34 3500 0 -76499.621 0 -76499.621 1.2622214 152163.37 3600 0 -76499.621 0 -76499.621 0.17749497 152163.39 3700 0 -76499.621 0 -76499.621 0.35991531 152163.41 3800 0 -76499.621 0 -76499.621 -0.19609465 152163.45 3900 0 -76499.621 0 -76499.621 -1.9481405 152163.53 4000 0 -76499.621 0 -76499.621 0.14202261 152163.65 4100 0 -76499.621 0 -76499.621 -0.40481705 152163.68 4200 0 -76499.621 0 -76499.621 0.5037386 152163.64 4300 0 -76499.621 0 -76499.621 1.4547401 152163.59 4400 0 -76499.621 0 -76499.621 -1.9629574 152163.82 4500 0 -76499.621 0 -76499.621 -0.69106491 152163.8 4600 0 -76499.621 0 -76499.621 -0.019236126 152164.21 4700 0 -76499.621 0 -76499.621 -0.065759034 152164.25 4800 0 -76499.621 0 -76499.621 -0.0073984381 152164.21 4900 0 -76499.621 0 -76499.621 0.7349082 152164.17 5000 0 -76499.621 0 -76499.621 -0.40314341 152164.21 5100 0 -76499.621 0 -76499.621 0.2712852 152164.19 5200 0 -76499.621 0 -76499.621 0.039127521 152164.2 5300 0 -76499.621 0 -76499.621 -0.018890832 152164.17 5400 0 -76499.621 0 -76499.621 1.311702 152164.09 5500 0 -76499.621 0 -76499.621 -0.00664369 152164.16 5600 0 -76499.621 0 -76499.621 0.40676735 152164.13 5700 0 -76499.621 0 -76499.621 -0.1417865 152164.16 5800 0 -76499.621 0 -76499.621 -0.017775074 152164.15 5900 0 -76499.621 0 -76499.621 -0.0070182206 152164.15 6000 0 -76499.621 0 -76499.621 0.025402661 152164.14 6100 0 -76499.621 0 -76499.621 -0.059563837 152164.14 6200 0 -76499.621 0 -76499.621 -0.071034146 152164.14 6300 0 -76499.621 0 -76499.621 0.12248247 152164.13 6400 0 -76499.621 0 -76499.621 -0.052098493 152164.13 6500 0 -76499.621 0 -76499.621 0.010499814 152164.13 6600 0 -76499.621 0 -76499.621 -0.063644824 152164.12 6700 0 -76499.621 0 -76499.621 0.21559181 152163.98 6800 0 -76499.621 0 -76499.621 0.063256641 152163.99 6900 0 -76499.621 0 -76499.621 0.13745178 152163.99 7000 0 -76499.621 0 -76499.621 -0.021569717 152164 7100 0 -76499.621 0 -76499.621 0.19536628 152163.99 7200 0 -76499.621 0 -76499.621 0.29644925 152164.01 7300 0 -76499.621 0 -76499.621 0.029321312 152164.02 7400 0 -76499.621 0 -76499.621 0.044549499 152164.02 7500 0 -76499.621 0 -76499.621 -1.0089834 152164.08 7600 0 -76499.621 0 -76499.621 0.12897864 152164.02 7700 0 -76499.621 0 -76499.621 0.019164751 152164.03 7800 0 -76499.621 0 -76499.621 0.0404493 152164.03 7900 0 -76499.621 0 -76499.621 -0.60294298 152164.06 8000 0 -76499.621 0 -76499.621 0.0086916338 152164.03 8100 0 -76499.621 0 -76499.621 0.066584281 152164.04 8200 0 -76499.621 0 -76499.621 -0.18143758 152164.06 8300 0 -76499.621 0 -76499.621 -0.022785535 152164.05 8400 0 -76499.621 0 -76499.621 -0.21808366 152164.06 8500 0 -76499.621 0 -76499.621 -0.01414483 152164.05 8600 0 -76499.621 0 -76499.621 0.27812647 152164.03 8700 0 -76499.621 0 -76499.621 0.40743102 152164.03 8800 0 -76499.621 0 -76499.621 0.015857534 152164.05 8900 0 -76499.621 0 -76499.621 -0.36465026 152164.07 9000 0 -76499.621 0 -76499.621 -0.42990774 152164.16 9100 0 -76499.621 0 -76499.621 0.075943889 152164.13 9200 0 -76499.621 0 -76499.621 -0.38838081 152164.15 9300 0 -76499.621 0 -76499.621 -0.011841645 152164.13 9400 0 -76499.621 0 -76499.621 0.2633729 152164.11 9500 0 -76499.621 0 -76499.621 1.2355933e-05 152164.13 9600 0 -76499.622 0 -76499.622 0.071799633 152164.12 9700 0 -76499.622 0 -76499.622 -0.4792954 152164.15 9800 0 -76499.622 0 -76499.622 0.0048166473 152164.13 9900 0 -76499.622 0 -76499.622 -0.0040480589 152164.12 10000 0 -76499.622 0 -76499.622 -0.06598188 152164.13 10100 0 -76499.622 0 -76499.622 -0.010337248 152164.12 10200 0 -76499.622 0 -76499.622 0.0006067771 152164.12 10300 0 -76499.622 0 -76499.622 0.096419328 152164.04 10400 0 -76499.622 0 -76499.622 0.058006567 152164.04 10500 0 -76499.622 0 -76499.622 0.032121752 152164.04 10600 0 -76499.622 0 -76499.622 0.01035978 152164.05 10700 0 -76499.622 0 -76499.622 0.021233463 152164.05 10800 0 -76499.622 0 -76499.622 0.0062313348 152164.05 10900 0 -76499.622 0 -76499.622 -0.052680754 152164.05 11000 0 -76499.622 0 -76499.622 -0.14013544 152164.06 11100 0 -76499.622 0 -76499.622 0.096895191 152164.05 11200 0 -76499.622 0 -76499.622 -0.0010414579 152164.06 11300 0 -76499.622 0 -76499.622 -0.014227738 152164.06 11400 0 -76499.622 0 -76499.622 0.00544432 152164.06 11500 0 -76499.622 0 -76499.622 -0.0022335306 152164.06 11600 0 -76499.622 0 -76499.622 0.32490029 152164.04 11700 0 -76499.622 0 -76499.622 0.16636269 152164.05 11800 0 -76499.622 0 -76499.622 0.297836 152164.05 11900 0 -76499.622 0 -76499.622 0.14114273 152164.06 12000 0 -76499.622 0 -76499.622 -0.040655301 152164.07 12100 0 -76499.622 0 -76499.622 -0.0010246092 152164.06 12200 0 -76499.622 0 -76499.622 0.024691479 152164.06 12300 0 -76499.622 0 -76499.622 0.025819105 152164.06 12400 0 -76499.622 0 -76499.622 -0.0073505324 152164.07 12500 0 -76499.622 0 -76499.622 -0.019157056 152164.07 12600 0 -76499.622 0 -76499.622 0.00069732763 152164.07 12700 0 -76499.622 0 -76499.622 0.0027130767 152164.07 12800 0 -76499.622 0 -76499.622 0.16056859 152164.06 12900 0 -76499.622 0 -76499.622 0.077815197 152164.06 13000 0 -76499.622 0 -76499.622 0.038688934 152164.07 13100 0 -76499.622 0 -76499.622 -0.14949294 152164.08 13200 0 -76499.622 0 -76499.622 0.087323989 152164.06 13300 0 -76499.622 0 -76499.622 0.20919174 152164.06 13400 0 -76499.622 0 -76499.622 0.0028356353 152164.07 13500 0 -76499.622 0 -76499.622 -0.085877331 152164.08 13600 0 -76499.622 0 -76499.622 -0.099529505 152164.08 13700 0 -76499.622 0 -76499.622 -0.026918524 152164.09 13800 0 -76499.622 0 -76499.622 0.022225775 152164.09 13900 0 -76499.622 0 -76499.622 -0.018847665 152164.09 14000 0 -76499.622 0 -76499.622 -0.0041147519 152164.09 14100 0 -76499.622 0 -76499.622 -0.04082755 152164.09 14200 0 -76499.622 0 -76499.622 -0.046494685 152164.09 14269 0 -76499.622 0 -76499.622 0.29668541 152164.07 Loop time of 178.873 on 32 procs for 11061 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.4194787 -76499.6215143 -76499.6215143 Force two-norm initial, final = 345.582 0.050018 Force max component initial, final = 328.847 0.0354335 Final line search alpha, max atom move = 1.65792e-05 5.87458e-07 Iterations, force evaluations = 11061 35708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103 | 128.97 | 140.66 | 113.0 | 72.10 Neigh | 7.6392 | 16.767 | 19.725 | 102.1 | 9.37 Comm | 11.819 | 23.859 | 54.315 | 306.7 | 13.34 Output | 0.010737 | 0.010946 | 0.01181 | 0.2 | 0.01 Modify | 0.046348 | 0.096766 | 0.15641 | 11.1 | 0.05 Other | | 9.167 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 9210 Dangerous builds = 6875 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14269 0 -76499.622 0 -76499.622 0.29668541 152164.07 14300 0 -76499.622 0 -76499.622 0.0044072179 152164.09 14400 0 -76499.622 0 -76499.622 -0.001360887 152164.09 14500 0 -76499.622 0 -76499.622 -0.052327508 152164.09 14600 0 -76499.622 0 -76499.622 0.014065094 152164.09 14700 0 -76499.622 0 -76499.622 0.085186519 152164.09 14800 0 -76499.622 0 -76499.622 0.071974475 152164.09 14900 0 -76499.622 0 -76499.622 -0.0095632039 152164.09 15000 0 -76499.622 0 -76499.622 -0.0011362686 152164.09 15100 0 -76499.622 0 -76499.622 -0.0062641183 152164.09 15200 0 -76499.622 0 -76499.622 -0.070490767 152164.09 15300 0 -76499.622 0 -76499.622 -0.14656756 152164.1 15400 0 -76499.622 0 -76499.622 -0.0087554049 152164.09 15500 0 -76499.622 0 -76499.622 -0.0017720597 152164.09 15600 0 -76499.622 0 -76499.622 -0.00091105154 152164.09 15700 0 -76499.622 0 -76499.622 -0.019496572 152164.09 15800 0 -76499.622 0 -76499.622 0.049800948 152164.09 15900 0 -76499.622 0 -76499.622 0.015552094 152164.09 16000 0 -76499.622 0 -76499.622 -0.015645156 152164.09 16100 0 -76499.622 0 -76499.622 -0.25895746 152164.11 16200 0 -76499.622 0 -76499.622 -0.18059979 152164.1 16300 0 -76499.622 0 -76499.622 -0.013226054 152164.09 16400 0 -76499.622 0 -76499.622 -0.0034675899 152164.09 16500 0 -76499.622 0 -76499.622 0.043638248 152164.09 16600 0 -76499.622 0 -76499.622 0.0091297719 152164.09 16700 0 -76499.622 0 -76499.622 -0.061610678 152164.1 16800 0 -76499.622 0 -76499.622 -0.14269799 152164.1 16900 0 -76499.622 0 -76499.622 -0.0015210482 152164.09 17000 0 -76499.622 0 -76499.622 0.084069474 152164.09 17100 0 -76499.622 0 -76499.622 0.0015138068 152164.09 17200 0 -76499.622 0 -76499.622 0.022716458 152164.09 17300 0 -76499.622 0 -76499.622 0.04265527 152164.09 17400 0 -76499.622 0 -76499.622 0.0025688106 152164.09 17500 0 -76499.622 0 -76499.622 0.020412522 152164.09 17600 0 -76499.622 0 -76499.622 -0.13862419 152164.1 17700 0 -76499.622 0 -76499.622 0.031941459 152164.09 17800 0 -76499.622 0 -76499.622 -0.0074661985 152164.09 17900 0 -76499.622 0 -76499.622 -0.0030584562 152164.09 18000 0 -76499.622 0 -76499.622 0.059000161 152164.09 18100 0 -76499.622 0 -76499.622 0.11100967 152164.09 18200 0 -76499.622 0 -76499.622 -0.0031101101 152164.09 18300 0 -76499.622 0 -76499.622 -0.0042470246 152164.09 18400 0 -76499.622 0 -76499.622 -0.018933879 152164.09 18500 0 -76499.622 0 -76499.622 -0.0011381969 152164.09 18600 0 -76499.622 0 -76499.622 -0.0088200573 152164.09 18700 0 -76499.622 0 -76499.622 -0.010652734 152164.09 18800 0 -76499.622 0 -76499.622 0.083472075 152164.09 18900 0 -76499.622 0 -76499.622 -0.00046563481 152164.09 19000 0 -76499.622 0 -76499.622 -0.0023316455 152164.09 19100 0 -76499.622 0 -76499.622 -0.00056023982 152164.09 19200 0 -76499.622 0 -76499.622 0.01392899 152164.09 19218 0 -76499.622 0 -76499.622 0.008966344 152164.09 Loop time of 65.2547 on 32 procs for 4949 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6215143 -76499.6215164 -76499.6215164 Force two-norm initial, final = 0.0500269 0.00246088 Force max component initial, final = 0.0354278 0.00236267 Final line search alpha, max atom move = 0.00195312 4.6146e-06 Iterations, force evaluations = 4949 13435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.606 | 48.193 | 52.829 | 75.1 | 73.85 Neigh | 2.1679 | 4.7583 | 5.5984 | 54.4 | 7.29 Comm | 4.2421 | 8.7778 | 20.283 | 191.1 | 13.45 Output | 0.004848 | 0.0049437 | 0.0052667 | 0.1 | 0.01 Modify | 0.017469 | 0.034507 | 0.05418 | 6.1 | 0.05 Other | | 3.486 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 2614 Dangerous builds = 1732 print "GAMMA: $a $b ${ener}" GAMMA: 1 29 -76499.6215164481 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 30*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-30y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76238.932 0 -76238.932 3079.8279 100 0 -76486.385 0 -76486.385 -3511.0948 200 0 -76496.304 0 -76496.304 -3976.1923 300 0 -76497.897 0 -76497.897 -2502.5964 400 0 -76498.218 0 -76498.218 -2009.6956 500 0 -76498.904 0 -76498.904 -834.53047 600 0 -76499.142 0 -76499.142 48.566339 700 0 -76499.159 0 -76499.159 114.84503 800 0 -76499.169 0 -76499.169 195.50484 900 0 -76499.177 0 -76499.177 283.76478 1000 0 -76499.184 0 -76499.184 392.13727 1100 0 -76499.192 0 -76499.192 578.98578 1200 0 -76499.193 0 -76499.193 602.85575 1300 0 -76499.194 0 -76499.194 640.43178 1400 0 -76499.195 0 -76499.195 684.36232 1500 0 -76499.195 0 -76499.195 694.02197 1600 0 -76499.195 0 -76499.195 736.52304 1700 0 -76499.195 0 -76499.195 750.12074 1800 0 -76499.195 0 -76499.195 755.67569 1900 0 -76499.195 0 -76499.195 761.42525 2000 0 -76499.195 0 -76499.195 761.54687 2100 0 -76499.195 0 -76499.195 792.28122 2200 0 -76499.195 0 -76499.195 791.09059 2300 0 -76499.195 0 -76499.195 789.55805 2400 0 -76499.195 0 -76499.195 788.56872 2500 0 -76499.195 0 -76499.195 785.42322 2600 0 -76499.195 0 -76499.195 785.28306 2700 0 -76499.195 0 -76499.195 785.11959 2800 0 -76499.195 0 -76499.195 785.10491 2900 0 -76499.195 0 -76499.195 785.08442 3000 0 -76499.195 0 -76499.195 785.07469 3077 0 -76499.195 0 -76499.195 785.06868 Loop time of 53.7757 on 32 procs for 3077 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76238.932343 -76499.195222 -76499.195222 Force two-norm initial, final = 145.041 9.70075e-05 Force max component initial, final = 15.1944 3.21042e-05 Final line search alpha, max atom move = 1 3.21042e-05 Iterations, force evaluations = 3077 12438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.527 | 43.982 | 49.059 | 90.4 | 81.79 Neigh | 0.0016599 | 0.0036917 | 0.0044918 | 1.5 | 0.01 Comm | 3.5272 | 7.8321 | 18.293 | 182.0 | 14.56 Output | 0.0028563 | 0.0029234 | 0.0031247 | 0.1 | 0.01 Modify | 0.016135 | 0.02815 | 0.04214 | 4.1 | 0.05 Other | | 1.926 | | | 3.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.62 ave 2962 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34051.5 ave 39724 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089648 Ave neighs/atom = 126.117 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3077 0 -76499.195 0 -76499.195 785.06868 3100 0 -76499.195 0 -76499.195 785.0653 3200 0 -76499.195 0 -76499.195 785.05623 3300 0 -76499.195 0 -76499.195 785.05342 3400 0 -76499.195 0 -76499.195 785.04542 3437 0 -76499.195 0 -76499.195 785.04152 Loop time of 3.62871 on 32 procs for 360 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.195222 -76499.1952222 -76499.1952222 Force two-norm initial, final = 9.70075e-05 9.30614e-05 Force max component initial, final = 3.21042e-05 3.57421e-05 Final line search alpha, max atom move = 1 3.57421e-05 Iterations, force evaluations = 360 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.129 | 2.9444 | 3.2679 | 23.0 | 81.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22493 | 0.5098 | 1.2185 | 48.8 | 14.05 Output | 0.00036287 | 0.00038274 | 0.00040507 | 0.0 | 0.01 Modify | 0.0011082 | 0.0020529 | 0.0032051 | 1.4 | 0.06 Other | | 0.172 | | | 4.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39740 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3437 0 -76499.195 0 -76499.195 785.04152 152119.73 3500 0 -76499.397 0 -76499.397 -2.5457362 152163.87 3600 0 -76499.397 0 -76499.397 -0.2771084 152163.48 3700 0 -76499.398 0 -76499.398 -19.420212 152164.72 3800 0 -76499.398 0 -76499.398 -4.4281755 152163.82 3900 0 -76499.398 0 -76499.398 8.4867099 152163.13 4000 0 -76499.398 0 -76499.398 -0.099069026 152163.69 4100 0 -76499.398 0 -76499.398 0.0039874669 152163.77 4200 0 -76499.398 0 -76499.398 -0.23783506 152163.79 4300 0 -76499.398 0 -76499.398 0.99963522 152163.58 4400 0 -76499.398 0 -76499.398 0.16435924 152163.89 4500 0 -76499.398 0 -76499.398 -0.074499793 152163.94 4600 0 -76499.398 0 -76499.398 1.3635267 152163.79 4700 0 -76499.398 0 -76499.398 0.11568059 152163.88 4800 0 -76499.398 0 -76499.398 3.0980684 152163.71 4900 0 -76499.398 0 -76499.398 1.0491444 152164.34 5000 0 -76499.398 0 -76499.398 -0.032297871 152164.37 5100 0 -76499.398 0 -76499.398 -0.32183837 152164.41 5200 0 -76499.399 0 -76499.399 -0.030269402 152164.35 5300 0 -76499.399 0 -76499.399 0.62671241 152164.22 5400 0 -76499.399 0 -76499.399 0.0048635575 152164.33 5500 0 -76499.399 0 -76499.399 0.071767086 152164.34 5600 0 -76499.399 0 -76499.399 0.062415728 152164.32 5700 0 -76499.399 0 -76499.399 0.7897985 152164.28 5800 0 -76499.399 0 -76499.399 -0.011966873 152164.32 5900 0 -76499.399 0 -76499.399 -0.085333422 152164.33 6000 0 -76499.399 0 -76499.399 0.15926961 152164.31 6100 0 -76499.399 0 -76499.399 0.01248272 152164.32 6200 0 -76499.399 0 -76499.399 -0.27488394 152164.24 6300 0 -76499.399 0 -76499.399 -0.0078697335 152164.22 6400 0 -76499.399 0 -76499.399 -0.30103985 152164.26 6500 0 -76499.399 0 -76499.399 0.098869375 152164.22 6600 0 -76499.399 0 -76499.399 -1.3191351 152164.46 6700 0 -76499.399 0 -76499.399 0.11510371 152164.26 6800 0 -76499.399 0 -76499.399 0.0033040261 152164.27 6900 0 -76499.399 0 -76499.399 -0.14215941 152164.28 7000 0 -76499.399 0 -76499.399 0.19009383 152164.26 7100 0 -76499.399 0 -76499.399 -0.091215936 152164.28 7200 0 -76499.399 0 -76499.399 0.09042811 152164.27 7300 0 -76499.399 0 -76499.399 -0.098488785 152164.29 7400 0 -76499.399 0 -76499.399 -0.67845981 152164.32 7500 0 -76499.399 0 -76499.399 0.031705698 152164.28 7600 0 -76499.399 0 -76499.399 2.5604231 152164.15 7700 0 -76499.399 0 -76499.399 0.075541941 152164.29 7800 0 -76499.399 0 -76499.399 -0.010749079 152164.29 7900 0 -76499.399 0 -76499.399 0.28938203 152164.27 8000 0 -76499.399 0 -76499.399 0.072971463 152164.28 8100 0 -76499.399 0 -76499.399 0.43885759 152164.26 8200 0 -76499.399 0 -76499.399 0.038233461 152164.29 8300 0 -76499.399 0 -76499.399 0.029533928 152164.29 8400 0 -76499.399 0 -76499.399 0.06447439 152164.29 8500 0 -76499.399 0 -76499.399 0.05170097 152164.29 8600 0 -76499.399 0 -76499.399 0.058366952 152164.28 8700 0 -76499.399 0 -76499.399 0.15269579 152164.28 8800 0 -76499.399 0 -76499.399 0.13532371 152164.28 8900 0 -76499.399 0 -76499.399 0.095126161 152164.28 9000 0 -76499.399 0 -76499.399 0.04148943 152164.29 9100 0 -76499.399 0 -76499.399 0.10746085 152164.28 9200 0 -76499.399 0 -76499.399 0.14725318 152164.28 9300 0 -76499.399 0 -76499.399 0.11562547 152164.28 9400 0 -76499.399 0 -76499.399 0.041046374 152164.29 9500 0 -76499.399 0 -76499.399 0.040589096 152164.29 9600 0 -76499.399 0 -76499.399 0.032296955 152164.29 9700 0 -76499.399 0 -76499.399 0.072498463 152164.29 9800 0 -76499.399 0 -76499.399 0.11561585 152164.28 9900 0 -76499.399 0 -76499.399 0.069413881 152164.29 10000 0 -76499.399 0 -76499.399 0.037441036 152164.29 10100 0 -76499.399 0 -76499.399 0.070245155 152164.29 10200 0 -76499.399 0 -76499.399 0.12675765 152164.28 10300 0 -76499.399 0 -76499.399 0.058356824 152164.29 10400 0 -76499.399 0 -76499.399 0.034537349 152164.29 10500 0 -76499.399 0 -76499.399 0.039291171 152164.29 10600 0 -76499.399 0 -76499.399 0.21530942 152164.28 10700 0 -76499.399 0 -76499.399 0.06095485 152164.29 10800 0 -76499.399 0 -76499.399 0.042152952 152164.29 10900 0 -76499.399 0 -76499.399 0.091393015 152164.29 11000 0 -76499.399 0 -76499.399 0.025702798 152164.29 11100 0 -76499.399 0 -76499.399 0.089003259 152164.29 11200 0 -76499.399 0 -76499.399 0.054227684 152164.29 11300 0 -76499.399 0 -76499.399 0.04673257 152164.29 11400 0 -76499.399 0 -76499.399 0.057190826 152164.29 11500 0 -76499.399 0 -76499.399 0.078149492 152164.29 11600 0 -76499.399 0 -76499.399 0.085858587 152164.29 11700 0 -76499.399 0 -76499.399 0.085533336 152164.29 11800 0 -76499.399 0 -76499.399 0.062947605 152164.29 11900 0 -76499.399 0 -76499.399 0.15219432 152164.28 12000 0 -76499.399 0 -76499.399 0.13042405 152164.28 12100 0 -76499.399 0 -76499.399 0.06104376 152164.29 12200 0 -76499.399 0 -76499.399 0.050815424 152164.29 12300 0 -76499.399 0 -76499.399 0.030568686 152164.29 12400 0 -76499.399 0 -76499.399 1.2700713 152164.2 12500 0 -76499.399 0 -76499.399 -0.12385494 152164.3 12600 0 -76499.399 0 -76499.399 -0.0039521526 152164.29 12700 0 -76499.399 0 -76499.399 0.10117699 152164.28 12800 0 -76499.399 0 -76499.399 0.10900749 152164.29 12900 0 -76499.399 0 -76499.399 -0.043865897 152164.29 13000 0 -76499.399 0 -76499.399 0.0050931234 152164.29 13100 0 -76499.399 0 -76499.399 0.16225511 152164.28 13200 0 -76499.399 0 -76499.399 -0.0051707955 152164.29 13300 0 -76499.399 0 -76499.399 -0.0113217 152164.29 13400 0 -76499.399 0 -76499.399 -0.059615451 152164.3 13500 0 -76499.399 0 -76499.399 -0.012717357 152164.29 13600 0 -76499.399 0 -76499.399 -0.16470214 152164.3 13700 0 -76499.399 0 -76499.399 0.010096707 152164.29 13800 0 -76499.399 0 -76499.399 0.046101355 152164.29 13900 0 -76499.399 0 -76499.399 -0.32683273 152164.31 14000 0 -76499.399 0 -76499.399 0.034262842 152164.29 14100 0 -76499.399 0 -76499.399 -0.27829217 152164.31 14200 0 -76499.399 0 -76499.399 -0.0072788209 152164.29 14300 0 -76499.399 0 -76499.399 0.072722322 152164.29 14315 0 -76499.399 0 -76499.399 -0.37528646 152164.31 Loop time of 163.329 on 32 procs for 10878 steps with 8640 atoms 81.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1952222 -76499.3986951 -76499.3986951 Force two-norm initial, final = 346.772 0.062996 Force max component initial, final = 330.037 0.0425765 Final line search alpha, max atom move = 1.13981e-05 4.85292e-07 Iterations, force evaluations = 10878 29420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.705 | 108.48 | 116.83 | 73.8 | 66.42 Neigh | 11.809 | 25.937 | 30.551 | 127.0 | 15.88 Comm | 11.033 | 21.036 | 46.14 | 270.0 | 12.88 Output | 0.010747 | 0.010932 | 0.011801 | 0.2 | 0.01 Modify | 0.037987 | 0.075624 | 0.12384 | 9.1 | 0.05 Other | | 7.789 | | | 4.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 14252 Dangerous builds = 12831 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14315 0 -76499.399 0 -76499.399 -0.37528646 152164.31 14400 0 -76499.399 0 -76499.399 -0.22649001 152164.31 14500 0 -76499.399 0 -76499.399 -0.078857971 152164.3 14600 0 -76499.399 0 -76499.399 -0.053580945 152164.3 14700 0 -76499.399 0 -76499.399 0.24022406 152164.28 14800 0 -76499.399 0 -76499.399 0.073243506 152164.29 14900 0 -76499.399 0 -76499.399 0.092874264 152164.3 15000 0 -76499.399 0 -76499.399 0.0035418255 152164.3 15100 0 -76499.399 0 -76499.399 0.046421095 152164.3 15200 0 -76499.399 0 -76499.399 -0.054182354 152164.3 15300 0 -76499.399 0 -76499.399 0.00011255365 152164.3 15400 0 -76499.399 0 -76499.399 0.0080012924 152164.3 15500 0 -76499.399 0 -76499.399 0.42984362 152164.28 15600 0 -76499.399 0 -76499.399 0.0068920386 152164.3 15644 0 -76499.399 0 -76499.399 -0.13196588 152164.31 Loop time of 19.4221 on 32 procs for 1329 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3986951 -76499.3987131 -76499.3987131 Force two-norm initial, final = 0.0629883 0.0329874 Force max component initial, final = 0.0425696 0.0287286 Final line search alpha, max atom move = 3.61268e-05 1.03787e-06 Iterations, force evaluations = 1329 3988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.185 | 14.339 | 15.707 | 41.0 | 73.83 Neigh | 0.62583 | 1.3746 | 1.6186 | 29.2 | 7.08 Comm | 1.2401 | 2.6091 | 6.0016 | 103.7 | 13.43 Output | 0.0012746 | 0.0013206 | 0.0014298 | 0.1 | 0.01 Modify | 0.0052369 | 0.010236 | 0.017283 | 3.5 | 0.05 Other | | 1.088 | | | 5.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.88 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 756 Dangerous builds = 518 print "GAMMA: $a $b ${ener}" GAMMA: 1 30 -76499.3987130674 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 31*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-31y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76259.218 0 -76259.218 2768.2121 100 0 -76484.544 0 -76484.544 -3503.4985 200 0 -76495.235 0 -76495.235 -4081.5546 300 0 -76497.848 0 -76497.848 -2038.9949 400 0 -76498.28 0 -76498.28 -1311.1556 500 0 -76498.644 0 -76498.644 -713.34546 600 0 -76498.888 0 -76498.888 143.92149 700 0 -76498.909 0 -76498.909 276.08724 800 0 -76498.913 0 -76498.913 311.4589 900 0 -76498.932 0 -76498.932 758.60912 1000 0 -76498.934 0 -76498.934 764.49898 1100 0 -76498.934 0 -76498.934 765.88845 1200 0 -76498.934 0 -76498.934 768.9079 1300 0 -76498.934 0 -76498.934 771.8393 1400 0 -76498.934 0 -76498.934 776.64683 1500 0 -76498.934 0 -76498.934 779.69958 1600 0 -76498.934 0 -76498.934 784.81011 1700 0 -76498.934 0 -76498.934 785.07808 1800 0 -76498.934 0 -76498.934 786.99363 1900 0 -76498.934 0 -76498.934 787.79209 2000 0 -76498.934 0 -76498.934 787.822 2100 0 -76498.934 0 -76498.934 788.4581 2200 0 -76498.934 0 -76498.934 788.48834 2300 0 -76498.934 0 -76498.934 788.51037 2400 0 -76498.934 0 -76498.934 788.53414 2500 0 -76498.934 0 -76498.934 788.53268 2600 0 -76498.934 0 -76498.934 788.5468 2700 0 -76498.934 0 -76498.934 788.58454 2800 0 -76498.934 0 -76498.934 788.58532 2900 0 -76498.934 0 -76498.934 788.57074 3000 0 -76498.934 0 -76498.934 788.5634 3051 0 -76498.934 0 -76498.934 788.55953 Loop time of 47.5328 on 32 procs for 3051 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76259.2177573 -76498.9344744 -76498.9344744 Force two-norm initial, final = 134.814 9.98582e-05 Force max component initial, final = 13.3284 1.35021e-05 Final line search alpha, max atom move = 1 1.35021e-05 Iterations, force evaluations = 3051 10971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.751 | 38.825 | 43.384 | 85.5 | 81.68 Neigh | 0.0016289 | 0.003657 | 0.0044951 | 1.5 | 0.01 Comm | 3.1034 | 6.9253 | 16.148 | 170.6 | 14.57 Output | 0.0028682 | 0.0029206 | 0.0031242 | 0.1 | 0.01 Modify | 0.014271 | 0.024615 | 0.036694 | 3.6 | 0.05 Other | | 1.751 | | | 3.68 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 4 8 12 Neighs: 34050.8 ave 39723 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089624 Ave neighs/atom = 126.114 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3051 0 -76498.934 0 -76498.934 788.55953 3052 0 -76498.934 0 -76498.934 788.56302 Loop time of 0.0260269 on 32 procs for 1 steps with 8640 atoms 51.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.9344744 -76498.9344744 -76498.9344744 Force two-norm initial, final = 9.98582e-05 9.73724e-05 Force max component initial, final = 1.35021e-05 1.76751e-05 Final line search alpha, max atom move = 1 1.76751e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008007 | 0.011295 | 0.012915 | 1.5 | 43.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081563 | 0.0021857 | 0.0049529 | 2.9 | 8.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 9.1717e-06 | 1.7166e-05 | 0.1 | 0.04 Other | | 0.01254 | | | 48.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2571.5 ave 2940 max 1535 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3052 0 -76498.934 0 -76498.934 788.56302 152119.73 3100 0 -76499.137 0 -76499.137 28.271881 152162.42 3200 0 -76499.138 0 -76499.138 2.026962 152163.57 3300 0 -76499.138 0 -76499.138 0.37787712 152163.77 3400 0 -76499.138 0 -76499.138 -8.6094654 152164.24 3500 0 -76499.138 0 -76499.138 -0.2687648 152163.97 3600 0 -76499.138 0 -76499.138 -0.052868981 152163.93 3700 0 -76499.138 0 -76499.138 0.12857855 152163.92 3800 0 -76499.138 0 -76499.138 0.27555001 152163.91 3900 0 -76499.138 0 -76499.138 -0.25390143 152163.96 4000 0 -76499.138 0 -76499.138 0.12606436 152163.96 4100 0 -76499.138 0 -76499.138 -1.1478961 152164.02 4200 0 -76499.139 0 -76499.139 3.4821488 152163.79 4300 0 -76499.139 0 -76499.139 1.3577155 152163.93 4400 0 -76499.139 0 -76499.139 0.0071516093 152164.01 4500 0 -76499.139 0 -76499.139 0.34056519 152164 4600 0 -76499.139 0 -76499.139 -0.61082079 152164.2 4700 0 -76499.139 0 -76499.139 -17.635068 152165.32 4800 0 -76499.139 0 -76499.139 0.087734027 152164.4 4900 0 -76499.139 0 -76499.139 0.59823828 152164.38 5000 0 -76499.139 0 -76499.139 0.064538778 152164.4 5100 0 -76499.139 0 -76499.139 0.44721212 152164.39 5200 0 -76499.139 0 -76499.139 0.63608655 152164.41 5300 0 -76499.139 0 -76499.139 0.47166998 152164.41 5400 0 -76499.139 0 -76499.139 0.084768499 152164.43 5500 0 -76499.139 0 -76499.139 0.03250108 152164.43 5600 0 -76499.139 0 -76499.139 -0.62588124 152164.46 5700 0 -76499.139 0 -76499.139 0.12879041 152164.42 5800 0 -76499.139 0 -76499.139 -5.4586784 152164.74 5900 0 -76499.139 0 -76499.139 0.079158993 152164.45 6000 0 -76499.139 0 -76499.139 0.027191383 152164.46 6100 0 -76499.139 0 -76499.139 0.18021963 152164.45 6200 0 -76499.139 0 -76499.139 1.2969266 152164.39 6300 0 -76499.139 0 -76499.139 -0.0021950186 152164.46 6400 0 -76499.139 0 -76499.139 0.0092524318 152164.46 6500 0 -76499.139 0 -76499.139 -0.0099231699 152164.47 6600 0 -76499.139 0 -76499.139 0.10850106 152164.45 6700 0 -76499.139 0 -76499.139 -0.0050725445 152164.46 6800 0 -76499.139 0 -76499.139 -0.00024627127 152164.46 6900 0 -76499.139 0 -76499.139 0.98761096 152164.41 7000 0 -76499.139 0 -76499.139 0.0041655262 152164.46 7100 0 -76499.139 0 -76499.139 -0.014245611 152164.46 7200 0 -76499.139 0 -76499.139 0.21280357 152164.45 7300 0 -76499.139 0 -76499.139 0.14464828 152164.45 7400 0 -76499.139 0 -76499.139 0.12957154 152164.46 7500 0 -76499.139 0 -76499.139 0.016647775 152164.46 7600 0 -76499.139 0 -76499.139 -0.54661733 152164.49 7700 0 -76499.139 0 -76499.139 -0.0060295504 152164.46 7800 0 -76499.139 0 -76499.139 -0.36507416 152164.48 7900 0 -76499.139 0 -76499.139 -0.0040356091 152164.47 8000 0 -76499.139 0 -76499.139 0.50349936 152164.44 8100 0 -76499.139 0 -76499.139 1.2447283 152164.4 8200 0 -76499.139 0 -76499.139 0.0065506421 152164.47 8300 0 -76499.139 0 -76499.139 0.0030167453 152164.47 8400 0 -76499.139 0 -76499.139 -0.026676907 152164.47 8500 0 -76499.139 0 -76499.139 -0.0030962832 152164.47 8600 0 -76499.139 0 -76499.139 0.06689782 152164.46 8700 0 -76499.139 0 -76499.139 0.63400219 152164.43 8800 0 -76499.139 0 -76499.139 0.25620432 152164.45 8900 0 -76499.139 0 -76499.139 0.12345505 152164.46 9000 0 -76499.139 0 -76499.139 0.087479909 152164.46 9100 0 -76499.139 0 -76499.139 0.053062326 152164.46 9200 0 -76499.139 0 -76499.139 0.075543472 152164.46 9300 0 -76499.139 0 -76499.139 0.25588275 152164.45 9400 0 -76499.139 0 -76499.139 0.67124074 152164.43 9500 0 -76499.139 0 -76499.139 0.14551819 152164.46 9600 0 -76499.139 0 -76499.139 0.22521199 152164.46 9700 0 -76499.139 0 -76499.139 0.1537899 152164.46 9800 0 -76499.139 0 -76499.139 0.13049388 152164.46 9900 0 -76499.139 0 -76499.139 0.0147915 152164.47 10000 0 -76499.139 0 -76499.139 0.035014498 152164.47 10100 0 -76499.139 0 -76499.139 -0.018760524 152164.47 10200 0 -76499.139 0 -76499.139 -0.01202302 152164.47 10300 0 -76499.139 0 -76499.139 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-0.056187534 152164.48 32500 0 -76499.139 0 -76499.139 0.015881233 152164.48 32600 0 -76499.139 0 -76499.139 -0.0010642672 152164.48 32700 0 -76499.139 0 -76499.139 -0.0080928437 152164.48 32800 0 -76499.139 0 -76499.139 0.00011529881 152164.48 32900 0 -76499.139 0 -76499.139 0.00085047677 152164.48 33000 0 -76499.139 0 -76499.139 -0.0019866691 152164.48 33052 0 -76499.139 0 -76499.139 -0.06898776 152164.48 Loop time of 410.204 on 32 procs for 30000 steps with 8640 atoms 81.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.9344744 -76499.1392283 -76499.1392283 Force two-norm initial, final = 347.787 0.0123653 Force max component initial, final = 331.087 0.00896667 Final line search alpha, max atom move = 0.574949 0.00515538 Iterations, force evaluations = 30000 74041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.74 | 273.4 | 295 | 117.0 | 66.65 Neigh | 29.089 | 64.632 | 76.259 | 202.0 | 15.76 Comm | 26.554 | 52.35 | 116 | 433.2 | 12.76 Output | 0.036143 | 0.03725 | 0.040503 | 0.6 | 0.01 Modify | 0.097928 | 0.18515 | 0.2851 | 12.2 | 0.05 Other | | 19.6 | | | 4.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2568.5 ave 2940 max 1523 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 35562 Dangerous builds = 32540 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33052 0 -76499.139 0 -76499.139 -0.06898776 152164.48 33100 0 -76499.139 0 -76499.139 -0.1095802 152164.49 33200 0 -76499.139 0 -76499.139 0.010306426 152164.48 33300 0 -76499.139 0 -76499.139 0.20707709 152164.47 33400 0 -76499.139 0 -76499.139 0.0080657345 152164.48 33500 0 -76499.139 0 -76499.139 0.0010369734 152164.48 33600 0 -76499.139 0 -76499.139 0.001291321 152164.48 33632 0 -76499.139 0 -76499.139 8.01378e-05 152164.48 Loop time of 6.87176 on 32 procs for 580 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1392283 -76499.1392284 -76499.1392284 Force two-norm initial, final = 0.0123612 9.66351e-05 Force max component initial, final = 0.00896137 2.26907e-05 Final line search alpha, max atom move = 1 2.26907e-05 Iterations, force evaluations = 580 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9615 | 5.1196 | 5.6318 | 25.1 | 74.50 Neigh | 0.20135 | 0.44739 | 0.5273 | 16.8 | 6.51 Comm | 0.43079 | 0.92405 | 2.1377 | 62.3 | 13.45 Output | 0.00057721 | 0.00059763 | 0.00064182 | 0.1 | 0.01 Modify | 0.0018711 | 0.0035804 | 0.0057538 | 1.8 | 0.05 Other | | 0.3765 | | | 5.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2568.5 ave 2940 max 1523 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 246 Dangerous builds = 157 print "GAMMA: $a $b ${ener}" GAMMA: 1 31 -76499.1392284022 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 32*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-32y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76279.546 0 -76279.546 2524.7155 100 0 -76480.586 0 -76480.586 -3253.6185 200 0 -76494.808 0 -76494.808 -3999.8219 300 0 -76497.024 0 -76497.024 -2604.0589 400 0 -76498.113 0 -76498.113 -856.35396 500 0 -76498.352 0 -76498.352 -449.74907 600 0 -76498.438 0 -76498.438 -282.19997 700 0 -76498.603 0 -76498.603 298.78751 800 0 -76498.63 0 -76498.63 548.2682 900 0 -76498.632 0 -76498.632 586.56503 1000 0 -76498.633 0 -76498.633 609.10307 1100 0 -76498.637 0 -76498.637 711.00072 1200 0 -76498.637 0 -76498.637 721.73102 1300 0 -76498.637 0 -76498.637 783.37381 1400 0 -76498.637 0 -76498.637 783.91552 1500 0 -76498.637 0 -76498.637 788.37955 1600 0 -76498.637 0 -76498.637 789.58303 1700 0 -76498.637 0 -76498.637 791.08738 1800 0 -76498.637 0 -76498.637 791.20879 1900 0 -76498.637 0 -76498.637 791.37331 2000 0 -76498.637 0 -76498.637 791.44399 2100 0 -76498.637 0 -76498.637 791.85885 2200 0 -76498.637 0 -76498.637 791.78739 2300 0 -76498.637 0 -76498.637 791.90865 2400 0 -76498.637 0 -76498.637 791.967 2500 0 -76498.637 0 -76498.637 791.98934 2600 0 -76498.637 0 -76498.637 792.07843 2700 0 -76498.637 0 -76498.637 792.07765 2800 0 -76498.637 0 -76498.637 792.05822 2900 0 -76498.637 0 -76498.637 792.07576 2915 0 -76498.637 0 -76498.637 792.07428 Loop time of 49.4309 on 32 procs for 2915 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76279.5459834 -76498.6374172 -76498.6374172 Force two-norm initial, final = 125.164 8.56612e-05 Force max component initial, final = 11.9566 5.88444e-06 Final line search alpha, max atom move = 1 5.88444e-06 Iterations, force evaluations = 2915 11407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.023 | 40.423 | 45.331 | 87.0 | 81.78 Neigh | 0.0016601 | 0.0036618 | 0.004494 | 1.5 | 0.01 Comm | 2.8787 | 7.1177 | 16.706 | 176.6 | 14.40 Output | 0.0028801 | 0.002984 | 0.0031917 | 0.1 | 0.01 Modify | 0.014785 | 0.03585 | 0.059324 | 7.3 | 0.07 Other | | 1.848 | | | 3.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 4 8 12 Neighs: 34051.5 ave 39726 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089648 Ave neighs/atom = 126.117 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2915 0 -76498.637 0 -76498.637 792.07428 3000 0 -76498.637 0 -76498.637 792.07883 3016 0 -76498.637 0 -76498.637 792.07795 Loop time of 0.942883 on 32 procs for 101 steps with 8640 atoms 77.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.6374172 -76498.6374173 -76498.6374173 Force two-norm initial, final = 8.56612e-05 9.79677e-05 Force max component initial, final = 5.88444e-06 3.10952e-05 Final line search alpha, max atom move = 1 3.10952e-05 Iterations, force evaluations = 101 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53095 | 0.73302 | 0.8144 | 11.4 | 77.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055354 | 0.12644 | 0.30283 | 24.3 | 13.41 Output | 9.8944e-05 | 0.00010759 | 0.00011706 | 0.1 | 0.01 Modify | 0.00025773 | 0.00050061 | 0.00074458 | 0.6 | 0.05 Other | | 0.08281 | | | 8.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2547.25 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39741 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3016 0 -76498.637 0 -76498.637 792.07795 152119.73 3100 0 -76498.842 0 -76498.842 -11.16235 152164.55 3200 0 -76498.842 0 -76498.842 -1.9402651 152163.89 3300 0 -76498.842 0 -76498.842 -0.5302953 152164.15 3400 0 -76498.842 0 -76498.842 -0.2674365 152164.09 3500 0 -76498.842 0 -76498.842 -0.17156313 152164.04 3600 0 -76498.843 0 -76498.843 0.025382902 152164.21 3700 0 -76498.843 0 -76498.843 13.230121 152163.49 3800 0 -76498.843 0 -76498.843 0.2312068 152164.17 3900 0 -76498.843 0 -76498.843 0.43430159 152164.18 4000 0 -76498.843 0 -76498.843 -10.720159 152164.63 4100 0 -76498.843 0 -76498.843 -1.2693829 152164.5 4200 0 -76498.843 0 -76498.843 -0.0044972545 152164.41 4300 0 -76498.843 0 -76498.843 1.3031245 152164.35 4400 0 -76498.843 0 -76498.843 0.069485502 152164.43 4500 0 -76498.843 0 -76498.843 1.4305928 152164.39 4600 0 -76498.843 0 -76498.843 0.12790747 152164.48 4700 0 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0 -76498.843 0 -76498.843 -0.012615982 152164.64 6700 0 -76498.843 0 -76498.843 0.38049323 152164.61 6800 0 -76498.843 0 -76498.843 0.022571829 152164.63 6900 0 -76498.843 0 -76498.843 0.051933768 152164.63 7000 0 -76498.843 0 -76498.843 -0.78272707 152164.68 7100 0 -76498.843 0 -76498.843 0.0051569401 152164.64 7200 0 -76498.843 0 -76498.843 0.001390055 152164.64 7300 0 -76498.843 0 -76498.843 -2.2620191 152164.8 7400 0 -76498.843 0 -76498.843 -0.0082349903 152164.64 7500 0 -76498.843 0 -76498.843 0.0042847986 152164.64 7600 0 -76498.843 0 -76498.843 0.014586844 152164.64 7700 0 -76498.843 0 -76498.843 -0.1185836 152164.65 7800 0 -76498.843 0 -76498.843 -0.01116379 152164.64 7900 0 -76498.843 0 -76498.843 -0.051723731 152164.65 8000 0 -76498.843 0 -76498.843 0.017673349 152164.64 8100 0 -76498.843 0 -76498.843 0.0073131845 152164.64 8200 0 -76498.843 0 -76498.843 0.030323732 152164.64 8300 0 -76498.843 0 -76498.843 0.020386599 152164.64 8400 0 -76498.843 0 -76498.843 -0.11004704 152164.65 8500 0 -76498.843 0 -76498.843 0.078888894 152164.64 8600 0 -76498.843 0 -76498.843 -0.0046635604 152164.64 8700 0 -76498.843 0 -76498.843 0.063876067 152164.64 8800 0 -76498.843 0 -76498.843 0.0029610841 152164.64 8900 0 -76498.843 0 -76498.843 -0.0014679416 152164.64 9000 0 -76498.843 0 -76498.843 0.049419253 152164.64 9100 0 -76498.843 0 -76498.843 -0.002925036 152164.64 9200 0 -76498.843 0 -76498.843 0.039104609 152164.64 9300 0 -76498.843 0 -76498.843 0.015962953 152164.64 9400 0 -76498.843 0 -76498.843 0.05518747 152164.64 9500 0 -76498.843 0 -76498.843 -0.0029006389 152164.64 9600 0 -76498.843 0 -76498.843 -0.043931684 152164.65 9700 0 -76498.843 0 -76498.843 0.024740014 152164.64 9800 0 -76498.843 0 -76498.843 -0.23716089 152164.66 9900 0 -76498.843 0 -76498.843 -0.0048389292 152164.64 10000 0 -76498.843 0 -76498.843 -0.0069288747 152164.65 10100 0 -76498.843 0 -76498.843 0.10019325 152164.64 10200 0 -76498.843 0 -76498.843 0.016605313 152164.65 10300 0 -76498.843 0 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0.044937331 152164.65 12200 0 -76498.843 0 -76498.843 0.079951586 152164.65 12300 0 -76498.843 0 -76498.843 -0.0096889991 152164.65 12400 0 -76498.843 0 -76498.843 -0.14653121 152164.66 12500 0 -76498.843 0 -76498.843 0.03058774 152164.65 12600 0 -76498.843 0 -76498.843 -0.005816531 152164.65 12700 0 -76498.843 0 -76498.843 -0.0031641319 152164.65 12800 0 -76498.843 0 -76498.843 -0.058569562 152164.65 12900 0 -76498.843 0 -76498.843 0.0037473293 152164.65 13000 0 -76498.843 0 -76498.843 -0.023515021 152164.65 13100 0 -76498.843 0 -76498.843 -0.002004129 152164.65 13200 0 -76498.843 0 -76498.843 -0.0020595274 152164.65 13300 0 -76498.843 0 -76498.843 0.033690451 152164.65 13400 0 -76498.843 0 -76498.843 -0.0021792376 152164.65 13500 0 -76498.843 0 -76498.843 0.0050369887 152164.65 13600 0 -76498.843 0 -76498.843 0.12674609 152164.64 13700 0 -76498.843 0 -76498.843 0.20358684 152164.64 13800 0 -76498.843 0 -76498.843 -0.0038100292 152164.65 13900 0 -76498.843 0 -76498.843 -0.0091616787 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15800 0 -76498.843 0 -76498.843 -0.27756157 152164.66 15900 0 -76498.843 0 -76498.843 0.0019758537 152164.65 16000 0 -76498.843 0 -76498.843 0.057728553 152164.64 16100 0 -76498.843 0 -76498.843 0.0077601916 152164.65 16200 0 -76498.843 0 -76498.843 0.17744337 152164.64 16300 0 -76498.843 0 -76498.843 -0.011408662 152164.65 16400 0 -76498.843 0 -76498.843 -0.11273224 152164.65 16500 0 -76498.843 0 -76498.843 -0.016462938 152164.64 16600 0 -76498.843 0 -76498.843 -0.0034511308 152164.64 16700 0 -76498.843 0 -76498.843 0.0014099413 152164.64 16800 0 -76498.843 0 -76498.843 0.095623785 152164.64 16900 0 -76498.843 0 -76498.843 -0.01091452 152164.64 17000 0 -76498.843 0 -76498.843 0.013720168 152164.64 17100 0 -76498.843 0 -76498.843 0.033944023 152164.64 17200 0 -76498.843 0 -76498.843 -0.00058140205 152164.64 17300 0 -76498.843 0 -76498.843 0.027579537 152164.64 17400 0 -76498.843 0 -76498.843 0.0029208276 152164.64 17500 0 -76498.843 0 -76498.843 -0.091471337 152164.65 17567 0 -76498.843 0 -76498.843 5.6380964e-05 152164.64 Loop time of 205.053 on 32 procs for 14551 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.6374173 -76498.8434627 -76498.8434627 Force two-norm initial, final = 348.781 8.92379e-05 Force max component initial, final = 332.121 2.01449e-05 Final line search alpha, max atom move = 1 2.01449e-05 Iterations, force evaluations = 14551 41707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.24 | 150.25 | 164.55 | 129.1 | 73.27 Neigh | 7.3317 | 16.072 | 18.985 | 100.6 | 7.84 Comm | 13.131 | 27.439 | 62.539 | 334.5 | 13.38 Output | 0.014082 | 0.014425 | 0.015485 | 0.2 | 0.01 Modify | 0.055242 | 0.10057 | 0.15259 | 8.4 | 0.05 Other | | 11.18 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2546.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 8864 Dangerous builds = 6278 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17567 0 -76498.843 0 -76498.843 5.6380964e-05 152164.64 17600 0 -76498.843 0 -76498.843 0.012120167 152164.64 17606 0 -76498.843 0 -76498.843 7.9077637e-07 152164.65 Loop time of 0.535529 on 32 procs for 39 steps with 8640 atoms 76.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.8434627 -76498.8434627 -76498.8434627 Force two-norm initial, final = 8.92352e-05 7.84644e-05 Force max component initial, final = 2.01329e-05 1.31756e-05 Final line search alpha, max atom move = 1 1.31756e-05 Iterations, force evaluations = 39 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29296 | 0.37506 | 0.412 | 6.4 | 70.04 Neigh | 0.02149 | 0.047219 | 0.05846 | 5.5 | 8.82 Comm | 0.037308 | 0.07261 | 0.16213 | 16.4 | 13.56 Output | 8.3923e-05 | 9.2082e-05 | 0.00010109 | 0.0 | 0.02 Modify | 0.00013113 | 0.0002512 | 0.00037241 | 0.4 | 0.05 Other | | 0.04029 | | | 7.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2546.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 26 Dangerous builds = 16 print "GAMMA: $a $b ${ener}" GAMMA: 1 32 -76498.8434627475 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 33*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-33y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76299.526 0 -76299.526 2279.4622 100 0 -76475.736 0 -76475.736 -2949.4447 200 0 -76494.147 0 -76494.147 -3944.4686 300 0 -76496.137 0 -76496.137 -2994.0583 400 0 -76497.852 0 -76497.852 -546.7101 500 0 -76498.211 0 -76498.211 338.9314 600 0 -76498.249 0 -76498.249 403.55087 700 0 -76498.3 0 -76498.3 693.44941 800 0 -76498.304 0 -76498.304 773.13779 900 0 -76498.304 0 -76498.304 772.47563 1000 0 -76498.304 0 -76498.304 774.88498 1100 0 -76498.304 0 -76498.304 793.52227 1200 0 -76498.304 0 -76498.304 794.83687 1300 0 -76498.304 0 -76498.304 794.88747 1400 0 -76498.304 0 -76498.304 795.11859 1500 0 -76498.304 0 -76498.304 795.17936 1600 0 -76498.304 0 -76498.304 796.21666 1700 0 -76498.304 0 -76498.304 795.83425 1800 0 -76498.304 0 -76498.304 795.33246 1900 0 -76498.304 0 -76498.304 795.59639 1906 0 -76498.304 0 -76498.304 795.59912 Loop time of 25.7816 on 32 procs for 1906 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76299.5259501 -76498.3044508 -76498.3044508 Force two-norm initial, final = 114.912 9.88811e-05 Force max component initial, final = 10.6991 2.77353e-05 Final line search alpha, max atom move = 1 2.77353e-05 Iterations, force evaluations = 1906 5930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 21.011 | 23.471 | 62.6 | 81.50 Neigh | 0.0024979 | 0.0054857 | 0.0066907 | 1.9 | 0.02 Comm | 1.6044 | 3.7122 | 8.7738 | 127.4 | 14.40 Output | 0.0018754 | 0.0019342 | 0.0020864 | 0.1 | 0.01 Modify | 0.0076423 | 0.012782 | 0.017718 | 2.3 | 0.05 Other | | 1.038 | | | 4.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34071.4 ave 39711 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090284 Ave neighs/atom = 126.19 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1906 0 -76498.304 0 -76498.304 795.59912 1907 0 -76498.304 0 -76498.304 795.59947 Loop time of 0.026653 on 32 procs for 1 steps with 8640 atoms 55.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3044508 -76498.3044508 -76498.3044508 Force two-norm initial, final = 9.88811e-05 8.53396e-05 Force max component initial, final = 2.77353e-05 2.76452e-05 Final line search alpha, max atom move = 1 2.76452e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080321 | 0.011301 | 0.012928 | 1.5 | 42.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083804 | 0.002194 | 0.00493 | 2.8 | 8.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.7055e-06 | 1.0729e-05 | 0.1 | 0.03 Other | | 0.01315 | | | 49.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526.75 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39744 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1907 0 -76498.304 0 -76498.304 795.59947 152119.73 2000 0 -76498.509 0 -76498.509 -10.101729 152164.76 2100 0 -76498.51 0 -76498.51 6.0416569 152163.84 2200 0 -76498.51 0 -76498.51 7.0999197 152163.83 2300 0 -76498.51 0 -76498.51 6.8730637 152163.84 2400 0 -76498.511 0 -76498.511 -1.1891694 152164.4 2500 0 -76498.511 0 -76498.511 0.025054439 152164.25 2600 0 -76498.511 0 -76498.511 6.6311649 152164.1 2700 0 -76498.511 0 -76498.511 2.4090413 152164.4 2800 0 -76498.511 0 -76498.511 -2.2163494 152164.66 2900 0 -76498.511 0 -76498.511 0.9302649 152164.52 3000 0 -76498.511 0 -76498.511 2.6758609 152164.46 3100 0 -76498.511 0 -76498.511 -0.12184029 152164.62 3200 0 -76498.511 0 -76498.511 0.0064108861 152164.64 3300 0 -76498.511 0 -76498.511 -0.058190229 152164.65 3400 0 -76498.511 0 -76498.511 -2.2092031 152164.9 3500 0 -76498.511 0 -76498.511 -0.58740037 152164.88 3600 0 -76498.511 0 -76498.511 0.86067696 152164.85 3700 0 -76498.511 0 -76498.511 0.33178923 152164.85 3800 0 -76498.511 0 -76498.511 0.07362255 152164.86 3900 0 -76498.511 0 -76498.511 1.271002 152164.79 4000 0 -76498.511 0 -76498.511 -0.060575963 152164.86 4100 0 -76498.511 0 -76498.511 0.86932858 152164.8 4200 0 -76498.511 0 -76498.511 -1.1981139 152164.91 4300 0 -76498.511 0 -76498.511 0.032998205 152164.83 4400 0 -76498.511 0 -76498.511 -0.096831936 152164.85 4500 0 -76498.511 0 -76498.511 -0.09843442 152164.85 4600 0 -76498.511 0 -76498.511 0.0010220921 152164.84 4700 0 -76498.511 0 -76498.511 -1.4064241 152164.95 4800 0 -76498.511 0 -76498.511 0.044303468 152164.83 4900 0 -76498.511 0 -76498.511 0.21552308 152164.83 5000 0 -76498.511 0 -76498.511 0.034731076 152164.83 5100 0 -76498.511 0 -76498.511 -0.033789849 152164.85 5200 0 -76498.511 0 -76498.511 -0.94971883 152164.88 5300 0 -76498.511 0 -76498.511 0.043457953 152164.83 5400 0 -76498.511 0 -76498.511 0.13745969 152164.83 5500 0 -76498.512 0 -76498.512 -1.1855866 152164.89 5600 0 -76498.512 0 -76498.512 0.014399463 152164.83 5700 0 -76498.512 0 -76498.512 -0.03921711 152164.83 5800 0 -76498.512 0 -76498.512 -0.097034039 152164.84 5900 0 -76498.512 0 -76498.512 0.036108995 152164.83 6000 0 -76498.512 0 -76498.512 -0.83751966 152164.87 6100 0 -76498.512 0 -76498.512 0.11378979 152164.84 6200 0 -76498.512 0 -76498.512 0.0082502249 152164.84 6300 0 -76498.512 0 -76498.512 0.00029924707 152164.84 6400 0 -76498.512 0 -76498.512 0.34390895 152164.82 6500 0 -76498.512 0 -76498.512 -0.12267812 152164.85 6600 0 -76498.512 0 -76498.512 0.017397327 152164.84 6700 0 -76498.512 0 -76498.512 -0.035133135 152164.84 6800 0 -76498.512 0 -76498.512 0.39071292 152164.82 6900 0 -76498.512 0 -76498.512 0.11872246 152164.83 7000 0 -76498.512 0 -76498.512 0.20803611 152164.83 7100 0 -76498.512 0 -76498.512 -0.019739375 152164.84 7200 0 -76498.512 0 -76498.512 -0.0051371816 152164.84 7300 0 -76498.512 0 -76498.512 0.008736395 152164.84 7400 0 -76498.512 0 -76498.512 0.11383121 152164.82 7500 0 -76498.512 0 -76498.512 0.018065211 152164.83 7600 0 -76498.512 0 -76498.512 -0.27964226 152164.85 7700 0 -76498.512 0 -76498.512 -0.13327383 152164.84 7800 0 -76498.512 0 -76498.512 0.18013984 152164.82 7900 0 -76498.512 0 -76498.512 0.032958437 152164.83 8000 0 -76498.512 0 -76498.512 0.022295659 152164.83 8100 0 -76498.512 0 -76498.512 0.015082386 152164.83 8200 0 -76498.512 0 -76498.512 -0.012423483 152164.84 8300 0 -76498.512 0 -76498.512 0.13379776 152164.83 8400 0 -76498.512 0 -76498.512 -0.011507307 152164.84 8500 0 -76498.512 0 -76498.512 -0.0016180859 152164.84 8600 0 -76498.512 0 -76498.512 -0.039639227 152164.84 8700 0 -76498.512 0 -76498.512 -0.00092302425 152164.84 8800 0 -76498.512 0 -76498.512 -0.045489072 152164.84 8900 0 -76498.512 0 -76498.512 -0.014683464 152164.84 9000 0 -76498.512 0 -76498.512 -0.0094943073 152164.84 9100 0 -76498.512 0 -76498.512 0.035778418 152164.83 9200 0 -76498.512 0 -76498.512 0.028358532 152164.84 9300 0 -76498.512 0 -76498.512 0.0047944098 152164.84 9400 0 -76498.512 0 -76498.512 0.089273179 152164.83 9500 0 -76498.512 0 -76498.512 -0.21221326 152164.86 9600 0 -76498.512 0 -76498.512 0.026896131 152164.84 9700 0 -76498.512 0 -76498.512 0.031925989 152164.84 9800 0 -76498.512 0 -76498.512 0.026071829 152164.84 9894 0 -76498.512 0 -76498.512 -0.012620566 152164.85 Loop time of 125.454 on 32 procs for 7987 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.3044508 -76498.5116236 -76498.5116236 Force two-norm initial, final = 349.698 0.00457172 Force max component initial, final = 333.092 0.00337 Final line search alpha, max atom move = 0.000488281 1.64551e-06 Iterations, force evaluations = 7987 25050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.29 | 90.578 | 99.028 | 95.2 | 72.20 Neigh | 5.2583 | 11.499 | 13.609 | 85.0 | 9.17 Comm | 8.0133 | 16.667 | 37.757 | 257.6 | 13.29 Output | 0.0077779 | 0.0079381 | 0.008491 | 0.1 | 0.01 Modify | 0.032993 | 0.057599 | 0.086691 | 6.0 | 0.05 Other | | 6.645 | | | 5.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 6352 Dangerous builds = 4732 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9894 0 -76498.512 0 -76498.512 -0.012620566 152164.85 9900 0 -76498.512 0 -76498.512 0.004780846 152164.84 10000 0 -76498.512 0 -76498.512 -0.0036262383 152164.84 10100 0 -76498.512 0 -76498.512 0.17203662 152164.83 10200 0 -76498.512 0 -76498.512 -0.0087434409 152164.84 10300 0 -76498.512 0 -76498.512 0.065429692 152164.84 10400 0 -76498.512 0 -76498.512 -0.0035889413 152164.84 10500 0 -76498.512 0 -76498.512 0.00018148644 152164.84 10600 0 -76498.512 0 -76498.512 0.03532801 152164.84 10700 0 -76498.512 0 -76498.512 0.024859829 152164.84 10800 0 -76498.512 0 -76498.512 0.00029902878 152164.84 10900 0 -76498.512 0 -76498.512 0.0029174154 152164.84 11000 0 -76498.512 0 -76498.512 -0.019303537 152164.85 11100 0 -76498.512 0 -76498.512 -0.044086555 152164.85 11200 0 -76498.512 0 -76498.512 -0.010092407 152164.84 11300 0 -76498.512 0 -76498.512 0.076576739 152164.84 11400 0 -76498.512 0 -76498.512 -0.020173556 152164.85 11500 0 -76498.512 0 -76498.512 0.013198469 152164.84 11600 0 -76498.512 0 -76498.512 0.025425885 152164.84 11700 0 -76498.512 0 -76498.512 -0.030576296 152164.85 11800 0 -76498.512 0 -76498.512 -0.027538409 152164.85 11900 0 -76498.512 0 -76498.512 0.12149421 152164.84 12000 0 -76498.512 0 -76498.512 0.057233847 152164.84 12100 0 -76498.512 0 -76498.512 0.0044482502 152164.84 12200 0 -76498.512 0 -76498.512 0.11562868 152164.84 12300 0 -76498.512 0 -76498.512 0.039696927 152164.84 12400 0 -76498.512 0 -76498.512 0.00098762552 152164.84 12500 0 -76498.512 0 -76498.512 0.028377663 152164.84 12600 0 -76498.512 0 -76498.512 -0.062475231 152164.85 12700 0 -76498.512 0 -76498.512 -0.0038742818 152164.84 12800 0 -76498.512 0 -76498.512 -0.040966246 152164.85 12900 0 -76498.512 0 -76498.512 -0.09251985 152164.85 13000 0 -76498.512 0 -76498.512 -0.00023702969 152164.84 13100 0 -76498.512 0 -76498.512 -0.017953472 152164.84 13200 0 -76498.512 0 -76498.512 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152164.84 20500 0 -76498.512 0 -76498.512 -0.055842266 152164.84 20600 0 -76498.512 0 -76498.512 0.036619855 152164.84 20700 0 -76498.512 0 -76498.512 0.00082968581 152164.84 20800 0 -76498.512 0 -76498.512 0.0026902924 152164.84 20900 0 -76498.512 0 -76498.512 0.11590654 152164.83 21000 0 -76498.512 0 -76498.512 -0.022198314 152164.84 21100 0 -76498.512 0 -76498.512 0.0070725281 152164.84 21200 0 -76498.512 0 -76498.512 0.072970938 152164.84 21254 0 -76498.512 0 -76498.512 9.9597383e-06 152164.84 Loop time of 139.53 on 32 procs for 11360 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.5116236 -76498.5116263 -76498.5116263 Force two-norm initial, final = 0.00457196 9.90947e-05 Force max component initial, final = 0.00336944 2.19986e-05 Final line search alpha, max atom move = 1 2.19986e-05 Iterations, force evaluations = 11360 28649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.142 | 103.07 | 113.27 | 111.0 | 73.87 Neigh | 4.3877 | 9.5931 | 11.352 | 77.6 | 6.88 Comm | 8.8595 | 18.97 | 42.947 | 274.0 | 13.60 Output | 0.010815 | 0.011269 | 0.012184 | 0.2 | 0.01 Modify | 0.038099 | 0.068636 | 0.10835 | 7.5 | 0.05 Other | | 7.818 | | | 5.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 5298 Dangerous builds = 3443 print "GAMMA: $a $b ${ener}" GAMMA: 1 33 -76498.5116263083 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 34*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-34y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76318.518 0 -76318.518 1960.1237 100 0 -76474.632 0 -76474.632 -3014.9843 200 0 -76493.412 0 -76493.412 -3866.7471 300 0 -76495.02 0 -76495.02 -3348.7261 400 0 -76497.312 0 -76497.312 -966.9336 500 0 -76497.678 0 -76497.678 -58.975275 600 0 -76497.747 0 -76497.747 90.645356 700 0 -76497.781 0 -76497.781 141.11076 800 0 -76497.824 0 -76497.824 219.79853 900 0 -76497.92 0 -76497.92 576.73036 1000 0 -76497.935 0 -76497.935 763.24695 1100 0 -76497.935 0 -76497.935 781.72744 1200 0 -76497.935 0 -76497.935 791.29663 1300 0 -76497.936 0 -76497.936 798.53212 1400 0 -76497.936 0 -76497.936 801.74335 1500 0 -76497.936 0 -76497.936 801.93267 1600 0 -76497.936 0 -76497.936 801.97885 1634 0 -76497.936 0 -76497.936 801.993 Loop time of 18.9085 on 32 procs for 1634 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76318.5181864 -76497.9355949 -76497.9355949 Force two-norm initial, final = 102.861 9.30058e-05 Force max component initial, final = 9.28263 1.08597e-05 Final line search alpha, max atom move = 1 1.08597e-05 Iterations, force evaluations = 1634 4315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 15.316 | 17.107 | 53.6 | 81.00 Neigh | 0.0024972 | 0.0054832 | 0.0066938 | 1.9 | 0.03 Comm | 1.259 | 2.7744 | 6.3725 | 105.9 | 14.67 Output | 0.00157 | 0.0016201 | 0.0017252 | 0.1 | 0.01 Modify | 0.0055785 | 0.0093262 | 0.013546 | 2.1 | 0.05 Other | | 0.8017 | | | 4.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34072.1 ave 39703 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090308 Ave neighs/atom = 126.193 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1634 0 -76497.936 0 -76497.936 801.993 1635 0 -76497.936 0 -76497.936 801.99282 Loop time of 0.0270668 on 32 procs for 1 steps with 8640 atoms 51.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.9355949 -76497.9355949 -76497.9355949 Force two-norm initial, final = 9.30058e-05 4.08707e-05 Force max component initial, final = 1.08597e-05 4.13207e-06 Final line search alpha, max atom move = 1 4.13207e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079699 | 0.011292 | 0.012932 | 1.5 | 41.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078034 | 0.002173 | 0.0049617 | 2.9 | 8.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.8364e-06 | 1.812e-05 | 0.1 | 0.03 Other | | 0.01359 | | | 50.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.5 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39745 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1635 0 -76497.936 0 -76497.936 801.99282 152119.73 1700 0 -76498.142 0 -76498.142 0.17940167 152163.92 1800 0 -76498.143 0 -76498.143 -1.2727441 152164 1900 0 -76498.143 0 -76498.143 13.928177 152163.21 2000 0 -76498.143 0 -76498.143 9.200478 152163.51 2100 0 -76498.143 0 -76498.143 -10.102654 152164.99 2200 0 -76498.143 0 -76498.143 -0.84009219 152164.32 2300 0 -76498.143 0 -76498.143 0.49825758 152164.37 2400 0 -76498.143 0 -76498.143 -0.047496092 152164.39 2500 0 -76498.143 0 -76498.143 -0.36747435 152164.42 2600 0 -76498.143 0 -76498.143 -0.10246408 152164.43 2700 0 -76498.143 0 -76498.143 -0.026536525 152164.43 2800 0 -76498.143 0 -76498.143 0.19950749 152164.42 2900 0 -76498.143 0 -76498.143 -0.090314551 152164.44 3000 0 -76498.143 0 -76498.143 -0.10612313 152164.45 3100 0 -76498.144 0 -76498.144 0.056989517 152164.48 3200 0 -76498.144 0 -76498.144 1.0419119 152164.43 3300 0 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0 -76498.144 -0.025747092 152164.55 12700 0 -76498.144 0 -76498.144 0.0029793873 152164.55 12800 0 -76498.144 0 -76498.144 -0.0027958004 152164.55 12900 0 -76498.144 0 -76498.144 -0.040034042 152164.55 13000 0 -76498.144 0 -76498.144 -0.21187146 152164.56 13100 0 -76498.144 0 -76498.144 -0.0068224376 152164.55 13200 0 -76498.144 0 -76498.144 -0.11299235 152164.55 13300 0 -76498.144 0 -76498.144 -0.072060115 152164.55 13400 0 -76498.144 0 -76498.144 0.0063431331 152164.55 13500 0 -76498.144 0 -76498.144 -0.13860901 152164.56 13600 0 -76498.144 0 -76498.144 0.074663194 152164.54 13700 0 -76498.144 0 -76498.144 -0.001413069 152164.55 13800 0 -76498.144 0 -76498.144 0.087541853 152164.54 13900 0 -76498.144 0 -76498.144 0.039021353 152164.55 14000 0 -76498.144 0 -76498.144 0.0043273671 152164.55 14100 0 -76498.144 0 -76498.144 0.013684467 152164.55 14200 0 -76498.144 0 -76498.144 -0.0061165072 152164.55 14300 0 -76498.144 0 -76498.144 -0.00063136769 152164.55 14400 0 -76498.144 0 -76498.144 0.13597057 152164.54 14500 0 -76498.144 0 -76498.144 -0.064454527 152164.55 14600 0 -76498.144 0 -76498.144 -0.005818575 152164.55 14700 0 -76498.144 0 -76498.144 -0.0069738791 152164.55 14800 0 -76498.144 0 -76498.144 0.040449521 152164.55 14900 0 -76498.144 0 -76498.144 -0.038302759 152164.55 15000 0 -76498.144 0 -76498.144 -0.012454509 152164.55 15100 0 -76498.144 0 -76498.144 0.030155148 152164.55 15200 0 -76498.144 0 -76498.144 0.00085489251 152164.55 15300 0 -76498.144 0 -76498.144 -0.034720691 152164.55 15400 0 -76498.144 0 -76498.144 0.14956553 152164.54 15500 0 -76498.144 0 -76498.144 0.0001593755 152164.55 15600 0 -76498.144 0 -76498.144 0.0041846864 152164.55 15700 0 -76498.144 0 -76498.144 0.0021253095 152164.55 15800 0 -76498.144 0 -76498.144 0.0017349953 152164.55 15900 0 -76498.144 0 -76498.144 -0.040651987 152164.55 16000 0 -76498.144 0 -76498.144 -0.028221858 152164.55 16100 0 -76498.144 0 -76498.144 -0.019375219 152164.55 16200 0 -76498.144 0 -76498.144 0.0093476851 152164.55 16300 0 -76498.144 0 -76498.144 -0.011754315 152164.55 16400 0 -76498.144 0 -76498.144 0.0007743874 152164.55 16500 0 -76498.144 0 -76498.144 -0.037686853 152164.55 16600 0 -76498.144 0 -76498.144 0.20678994 152164.54 16700 0 -76498.144 0 -76498.144 -0.00066881399 152164.55 16800 0 -76498.144 0 -76498.144 -0.001646426 152164.55 16900 0 -76498.144 0 -76498.144 0.00043018526 152164.55 17000 0 -76498.144 0 -76498.144 0.00069071881 152164.55 17100 0 -76498.144 0 -76498.144 0.24785495 152164.53 17200 0 -76498.144 0 -76498.144 0.019845555 152164.55 17300 0 -76498.144 0 -76498.144 -0.079303272 152164.55 17400 0 -76498.144 0 -76498.144 -0.082857474 152164.55 17500 0 -76498.144 0 -76498.144 -0.049951574 152164.55 17600 0 -76498.144 0 -76498.144 -0.0036597425 152164.55 17700 0 -76498.144 0 -76498.144 -0.14625992 152164.55 17800 0 -76498.144 0 -76498.144 -0.0011258125 152164.55 17900 0 -76498.144 0 -76498.144 0.0068164554 152164.55 18000 0 -76498.144 0 -76498.144 -0.022609756 152164.55 18038 0 -76498.144 0 -76498.144 -7.6424583e-05 152164.55 Loop time of 231.149 on 32 procs for 16403 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.9355949 -76498.1438822 -76498.1438822 Force two-norm initial, final = 350.892 9.83034e-05 Force max component initial, final = 334.482 3.14464e-05 Final line search alpha, max atom move = 1 3.14464e-05 Iterations, force evaluations = 16403 47039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.51 | 169.54 | 185.92 | 139.0 | 73.35 Neigh | 8.4354 | 18.442 | 21.845 | 107.4 | 7.98 Comm | 14.212 | 30.899 | 71.558 | 363.1 | 13.37 Output | 0.016155 | 0.016383 | 0.017622 | 0.2 | 0.01 Modify | 0.062344 | 0.12056 | 0.18484 | 9.4 | 0.05 Other | | 12.13 | | | 5.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 10196 Dangerous builds = 7226 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18038 0 -76498.144 0 -76498.144 -7.6424583e-05 152164.55 18100 0 -76498.144 0 -76498.144 -0.009902609 152164.55 18151 0 -76498.144 0 -76498.144 0.00022226931 152164.55 Loop time of 1.34205 on 32 procs for 113 steps with 8640 atoms 71.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.1438822 -76498.1438825 -76498.1438825 Force two-norm initial, final = 9.82972e-05 6.76686e-05 Force max component initial, final = 3.14277e-05 3.79855e-05 Final line search alpha, max atom move = 1 3.79855e-05 Iterations, force evaluations = 113 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67432 | 0.90641 | 1.0014 | 11.8 | 67.54 Neigh | 0.018167 | 0.039677 | 0.047035 | 5.0 | 2.96 Comm | 0.069327 | 0.15816 | 0.37752 | 27.4 | 11.78 Output | 8.5115e-05 | 9.4101e-05 | 0.000103 | 0.0 | 0.01 Modify | 0.00035357 | 0.00060624 | 0.00096226 | 0.6 | 0.05 Other | | 0.2371 | | | 17.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.25 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 22 Dangerous builds = 13 print "GAMMA: $a $b ${ener}" GAMMA: 1 34 -76498.1438825073 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 35*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-35y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76335.691 0 -76335.691 1543.9014 100 0 -76469.987 0 -76469.987 -2798.0263 200 0 -76492.588 0 -76492.588 -3893.5525 300 0 -76494.785 0 -76494.785 -3081.3403 400 0 -76496.68 0 -76496.68 -1264.818 500 0 -76497.379 0 -76497.379 333.13459 600 0 -76497.42 0 -76497.42 386.28042 700 0 -76497.459 0 -76497.459 464.29651 800 0 -76497.467 0 -76497.467 473.80901 900 0 -76497.493 0 -76497.493 547.74057 1000 0 -76497.501 0 -76497.501 568.06402 1100 0 -76497.505 0 -76497.505 579.46246 1200 0 -76497.513 0 -76497.513 650.4884 1300 0 -76497.529 0 -76497.529 693.46497 1400 0 -76497.532 0 -76497.532 726.95805 1500 0 -76497.533 0 -76497.533 735.31793 1600 0 -76497.534 0 -76497.534 745.96042 1700 0 -76497.535 0 -76497.535 760.07381 1800 0 -76497.537 0 -76497.537 787.14654 1900 0 -76497.537 0 -76497.537 797.46741 2000 0 -76497.537 0 -76497.537 800.43956 2100 0 -76497.537 0 -76497.537 802.43107 2200 0 -76497.537 0 -76497.537 803.4879 2300 0 -76497.537 0 -76497.537 804.16782 2400 0 -76497.537 0 -76497.537 815.73993 2500 0 -76497.537 0 -76497.537 812.81974 2600 0 -76497.537 0 -76497.537 811.67612 2700 0 -76497.537 0 -76497.537 811.83788 2800 0 -76497.537 0 -76497.537 812.089 2900 0 -76497.537 0 -76497.537 812.26468 3000 0 -76497.537 0 -76497.537 812.35561 3100 0 -76497.537 0 -76497.537 812.42025 3200 0 -76497.537 0 -76497.537 812.45882 3300 0 -76497.537 0 -76497.537 812.54042 3400 0 -76497.537 0 -76497.537 812.61162 3500 0 -76497.537 0 -76497.537 812.7424 3600 0 -76497.537 0 -76497.537 812.83775 3700 0 -76497.537 0 -76497.537 812.85605 3800 0 -76497.537 0 -76497.537 812.86674 3900 0 -76497.537 0 -76497.537 812.87073 3908 0 -76497.537 0 -76497.537 812.88943 Loop time of 78.3282 on 32 procs for 3908 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76335.6913001 -76497.5371691 -76497.5371691 Force two-norm initial, final = 88.8056 9.90626e-05 Force max component initial, final = 7.70003 2.06094e-05 Final line search alpha, max atom move = 1 2.06094e-05 Iterations, force evaluations = 3908 18057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.788 | 63.983 | 71.515 | 109.4 | 81.69 Neigh | 0.0024824 | 0.0054799 | 0.006696 | 1.9 | 0.01 Comm | 4.9357 | 11.353 | 26.689 | 220.9 | 14.49 Output | 0.0039237 | 0.0040076 | 0.0042808 | 0.1 | 0.01 Modify | 0.023283 | 0.03993 | 0.055793 | 4.2 | 0.05 Other | | 2.942 | | | 3.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2524.75 ave 2962 max 1528 min Histogram: 6 2 0 0 0 0 0 0 12 12 Neighs: 34075.2 ave 39694 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090408 Ave neighs/atom = 126.205 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3908 0 -76497.537 0 -76497.537 812.88943 4000 0 -76497.537 0 -76497.537 812.89148 4050 0 -76497.537 0 -76497.537 812.89221 Loop time of 1.61942 on 32 procs for 142 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5371691 -76497.5371692 -76497.5371692 Force two-norm initial, final = 9.90626e-05 8.65674e-05 Force max component initial, final = 2.06094e-05 6.43948e-06 Final line search alpha, max atom move = 1 6.43948e-06 Iterations, force evaluations = 142 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95595 | 1.3271 | 1.468 | 15.5 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.22712 | 0.55313 | 33.5 | 14.03 Output | 9.5844e-05 | 0.00010625 | 0.00011706 | 0.1 | 0.01 Modify | 0.0004766 | 0.00086754 | 0.0013261 | 0.7 | 0.05 Other | | 0.06418 | | | 3.96 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2499.62 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39741 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4050 0 -76497.537 0 -76497.537 812.89221 152119.73 4100 0 -76497.745 0 -76497.745 0.25904317 152165.45 4200 0 -76497.746 0 -76497.746 0.48511494 152164.96 4300 0 -76497.746 0 -76497.746 -0.20982918 152165.16 4400 0 -76497.746 0 -76497.746 -10.067596 152165.44 4500 0 -76497.747 0 -76497.747 0.22416747 152165.21 4600 0 -76497.747 0 -76497.747 0.21703466 152165.22 4700 0 -76497.747 0 -76497.747 -5.6674376 152165.71 4800 0 -76497.747 0 -76497.747 0.97237778 152165.29 4900 0 -76497.747 0 -76497.747 0.13570405 152165.33 5000 0 -76497.747 0 -76497.747 1.8613389 152165.24 5100 0 -76497.747 0 -76497.747 -1.4438365 152165.44 5200 0 -76497.747 0 -76497.747 -0.13068288 152165.38 5300 0 -76497.747 0 -76497.747 0.27109619 152165.36 5400 0 -76497.747 0 -76497.747 2.2973553 152165.28 5500 0 -76497.747 0 -76497.747 -0.24691045 152165.53 5600 0 -76497.747 0 -76497.747 -0.070140825 152165.53 5700 0 -76497.747 0 -76497.747 -0.95465674 152165.58 5800 0 -76497.747 0 -76497.747 1.2703654 152165.47 5900 0 -76497.747 0 -76497.747 2.4157317 152165.42 6000 0 -76497.747 0 -76497.747 -0.13373922 152165.56 6100 0 -76497.747 0 -76497.747 0.014095036 152165.56 6200 0 -76497.747 0 -76497.747 0.91278687 152165.51 6300 0 -76497.747 0 -76497.747 0.66474061 152165.53 6400 0 -76497.747 0 -76497.747 -0.20669636 152165.58 6500 0 -76497.747 0 -76497.747 0.0034508716 152165.58 6600 0 -76497.747 0 -76497.747 0.84280326 152165.52 6700 0 -76497.747 0 -76497.747 -0.032721596 152165.61 6800 0 -76497.747 0 -76497.747 0.29500401 152165.59 6900 0 -76497.747 0 -76497.747 0.99347168 152165.56 7000 0 -76497.747 0 -76497.747 0.72929733 152165.57 7100 0 -76497.747 0 -76497.747 -0.27037133 152165.62 7200 0 -76497.747 0 -76497.747 -2.4844584 152165.76 7300 0 -76497.747 0 -76497.747 0.24349771 152165.61 7400 0 -76497.747 0 -76497.747 0.44881764 152165.6 7500 0 -76497.747 0 -76497.747 0.1186477 152165.63 7600 0 -76497.747 0 -76497.747 0.27114698 152165.62 7700 0 -76497.747 0 -76497.747 0.052920438 152165.63 7800 0 -76497.747 0 -76497.747 0.59975122 152165.61 7900 0 -76497.747 0 -76497.747 0.22056208 152165.62 8000 0 -76497.747 0 -76497.747 0.40741429 152165.62 8100 0 -76497.747 0 -76497.747 0.071363076 152165.64 8200 0 -76497.747 0 -76497.747 0.2126935 152165.63 8300 0 -76497.747 0 -76497.747 0.91746188 152165.6 8400 0 -76497.747 0 -76497.747 0.025425833 152165.65 8500 0 -76497.747 0 -76497.747 1.6830506 152165.57 8600 0 -76497.747 0 -76497.747 0.47086254 152165.64 8700 0 -76497.747 0 -76497.747 0.051329762 152165.66 8800 0 -76497.747 0 -76497.747 0.46755938 152165.64 8900 0 -76497.747 0 -76497.747 0.11561583 152165.66 9000 0 -76497.747 0 -76497.747 0.092818537 152165.67 9100 0 -76497.747 0 -76497.747 0.0083201183 152165.67 9200 0 -76497.747 0 -76497.747 0.17055574 152165.66 9300 0 -76497.747 0 -76497.747 0.15164462 152165.67 9400 0 -76497.747 0 -76497.747 0.072677866 152165.67 9500 0 -76497.747 0 -76497.747 0.15324128 152165.67 9600 0 -76497.747 0 -76497.747 0.047941105 152165.67 9700 0 -76497.747 0 -76497.747 0.45061475 152165.65 9800 0 -76497.747 0 -76497.747 0.050160666 152165.68 9900 0 -76497.747 0 -76497.747 0.056381079 152165.67 10000 0 -76497.747 0 -76497.747 0.63072366 152165.65 10100 0 -76497.747 0 -76497.747 0.074128122 152165.67 10200 0 -76497.747 0 -76497.747 0.22541605 152165.67 10300 0 -76497.747 0 -76497.747 0.16132182 152165.67 10400 0 -76497.747 0 -76497.747 0.076064489 152165.68 10500 0 -76497.747 0 -76497.747 0.063372837 152165.68 10600 0 -76497.747 0 -76497.747 0.64528446 152165.65 10700 0 -76497.748 0 -76497.748 1.1664755 152165.63 10800 0 -76497.748 0 -76497.748 0.14511004 152165.69 10900 0 -76497.748 0 -76497.748 0.46885004 152165.67 11000 0 -76497.748 0 -76497.748 0.15614973 152165.69 11100 0 -76497.748 0 -76497.748 0.098281536 152165.69 11200 0 -76497.748 0 -76497.748 0.27925641 152165.68 11300 0 -76497.748 0 -76497.748 0.07289097 152165.69 11400 0 -76497.748 0 -76497.748 0.14848308 152165.69 11500 0 -76497.748 0 -76497.748 0.044768117 152165.69 11600 0 -76497.748 0 -76497.748 0.069580239 152165.69 11700 0 -76497.748 0 -76497.748 0.13406928 152165.69 11800 0 -76497.748 0 -76497.748 0.065117077 152165.69 11900 0 -76497.748 0 -76497.748 0.065753416 152165.69 12000 0 -76497.748 0 -76497.748 -2.0960835 152165.81 12100 0 -76497.748 0 -76497.748 0.047930566 152165.7 12200 0 -76497.748 0 -76497.748 0.098336573 152165.69 12300 0 -76497.748 0 -76497.748 -0.053022153 152165.7 12400 0 -76497.748 0 -76497.748 -0.044568404 152165.71 12500 0 -76497.748 0 -76497.748 -0.0052578227 152165.71 12600 0 -76497.748 0 -76497.748 -0.11760151 152165.71 12700 0 -76497.748 0 -76497.748 -0.72424323 152165.74 12800 0 -76497.748 0 -76497.748 -0.12094746 152165.72 12900 0 -76497.748 0 -76497.748 -0.041760824 152165.71 13000 0 -76497.748 0 -76497.748 -0.10738754 152165.72 13100 0 -76497.748 0 -76497.748 -0.10545848 152165.72 13200 0 -76497.748 0 -76497.748 -0.14518954 152165.72 13300 0 -76497.748 0 -76497.748 -0.17945415 152165.72 13400 0 -76497.748 0 -76497.748 -0.082725682 152165.71 13500 0 -76497.748 0 -76497.748 -0.27107246 152165.72 13600 0 -76497.748 0 -76497.748 -0.055407399 152165.71 13700 0 -76497.748 0 -76497.748 -2.0685996 152165.82 13800 0 -76497.748 0 -76497.748 0.055055508 152165.71 13900 0 -76497.748 0 -76497.748 1.3312843 152165.64 14000 0 -76497.748 0 -76497.748 1.733951 152165.65 14100 0 -76497.748 0 -76497.748 0.013350663 152165.71 14200 0 -76497.748 0 -76497.748 0.017751542 152165.71 14300 0 -76497.748 0 -76497.748 0.08651337 152165.71 14400 0 -76497.748 0 -76497.748 0.029682614 152165.71 14500 0 -76497.748 0 -76497.748 -0.029167004 152165.72 14600 0 -76497.748 0 -76497.748 0.066757407 152165.71 14700 0 -76497.748 0 -76497.748 -1.0261303 152165.77 14800 0 -76497.748 0 -76497.748 -0.053315332 152165.72 14900 0 -76497.748 0 -76497.748 -0.26124065 152165.73 15000 0 -76497.748 0 -76497.748 0.54247834 152165.69 15100 0 -76497.748 0 -76497.748 -0.062513294 152165.72 15200 0 -76497.748 0 -76497.748 -0.016080663 152165.72 15300 0 -76497.748 0 -76497.748 0.030560995 152165.72 15400 0 -76497.748 0 -76497.748 0.4649467 152165.69 15500 0 -76497.748 0 -76497.748 0.054620703 152165.73 15600 0 -76497.748 0 -76497.748 0.24477203 152165.71 15700 0 -76497.748 0 -76497.748 0.012349999 152165.72 15800 0 -76497.748 0 -76497.748 -0.14860789 152165.74 15900 0 -76497.748 0 -76497.748 0.24481517 152165.72 16000 0 -76497.748 0 -76497.748 0.10463856 152165.72 16100 0 -76497.748 0 -76497.748 0.10595157 152165.72 16200 0 -76497.748 0 -76497.748 0.057522874 152165.72 16300 0 -76497.748 0 -76497.748 -0.094479866 152165.73 16400 0 -76497.748 0 -76497.748 0.048737824 152165.72 16500 0 -76497.748 0 -76497.748 2.856679 152165.55 16600 0 -76497.748 0 -76497.748 -0.025528102 152165.72 16700 0 -76497.748 0 -76497.748 0.014020172 152165.72 16800 0 -76497.748 0 -76497.748 -0.0086994907 152165.72 16900 0 -76497.748 0 -76497.748 -0.25080609 152165.73 17000 0 -76497.748 0 -76497.748 0.019997527 152165.72 17100 0 -76497.748 0 -76497.748 0.0018414268 152165.72 17200 0 -76497.748 0 -76497.748 0.19484831 152165.71 17300 0 -76497.748 0 -76497.748 -0.014459609 152165.72 17400 0 -76497.748 0 -76497.748 0.051737916 152165.71 17500 0 -76497.748 0 -76497.748 0.11486358 152165.71 17600 0 -76497.748 0 -76497.748 -0.015594212 152165.72 17700 0 -76497.748 0 -76497.748 -0.0038889656 152165.72 17800 0 -76497.748 0 -76497.748 0.0020717114 152165.72 17900 0 -76497.748 0 -76497.748 -0.0031698297 152165.72 18000 0 -76497.748 0 -76497.748 0.022366671 152165.72 18100 0 -76497.748 0 -76497.748 -0.0091871908 152165.72 18200 0 -76497.748 0 -76497.748 0.0069496333 152165.72 18300 0 -76497.748 0 -76497.748 0.010700596 152165.72 18400 0 -76497.748 0 -76497.748 -0.0041883921 152165.72 18500 0 -76497.748 0 -76497.748 -0.0036510433 152165.72 18600 0 -76497.748 0 -76497.748 0.014776162 152165.72 18700 0 -76497.748 0 -76497.748 -0.1746388 152165.73 18800 0 -76497.748 0 -76497.748 -0.14560313 152165.73 18900 0 -76497.748 0 -76497.748 0.034689646 152165.72 19000 0 -76497.748 0 -76497.748 -0.3151243 152165.74 19100 0 -76497.748 0 -76497.748 0.14721813 152165.71 19200 0 -76497.748 0 -76497.748 -0.03054356 152165.72 19300 0 -76497.748 0 -76497.748 -0.0088657039 152165.72 19400 0 -76497.748 0 -76497.748 -0.25894498 152165.73 19500 0 -76497.748 0 -76497.748 0.075971728 152165.71 19600 0 -76497.748 0 -76497.748 0.29757563 152165.7 19700 0 -76497.748 0 -76497.748 -0.024583917 152165.72 19800 0 -76497.748 0 -76497.748 -0.023911666 152165.72 19900 0 -76497.748 0 -76497.748 0.051390176 152165.72 20000 0 -76497.748 0 -76497.748 -0.019678395 152165.72 20100 0 -76497.748 0 -76497.748 -0.046842741 152165.72 20200 0 -76497.748 0 -76497.748 0.019842942 152165.72 20300 0 -76497.748 0 -76497.748 0.020440627 152165.72 20400 0 -76497.748 0 -76497.748 -0.014435957 152165.72 20500 0 -76497.748 0 -76497.748 0.0081528449 152165.72 20600 0 -76497.748 0 -76497.748 -0.0016768949 152165.72 20700 0 -76497.748 0 -76497.748 -0.0082887534 152165.72 20800 0 -76497.748 0 -76497.748 0.043905553 152165.72 20900 0 -76497.748 0 -76497.748 0.039129628 152165.72 21000 0 -76497.748 0 -76497.748 0.0083991042 152165.72 21100 0 -76497.748 0 -76497.748 -0.0028633876 152165.72 21200 0 -76497.748 0 -76497.748 -0.022820714 152165.72 21300 0 -76497.748 0 -76497.748 0.0070710854 152165.72 21400 0 -76497.748 0 -76497.748 -0.087885818 152165.73 21500 0 -76497.748 0 -76497.748 -0.0099583075 152165.72 21600 0 -76497.748 0 -76497.748 -0.00064097702 152165.72 21700 0 -76497.748 0 -76497.748 0.025691585 152165.72 21800 0 -76497.748 0 -76497.748 -0.12679581 152165.73 21900 0 -76497.748 0 -76497.748 -0.047391311 152165.72 22000 0 -76497.748 0 -76497.748 0.012717741 152165.72 22100 0 -76497.748 0 -76497.748 0.011003058 152165.72 22200 0 -76497.748 0 -76497.748 -0.030394449 152165.72 22300 0 -76497.748 0 -76497.748 -0.0041632596 152165.72 22400 0 -76497.748 0 -76497.748 -0.0023231232 152165.72 22500 0 -76497.748 0 -76497.748 -0.0170076 152165.72 22600 0 -76497.748 0 -76497.748 0.0002169606 152165.72 22700 0 -76497.748 0 -76497.748 0.0038790095 152165.72 22800 0 -76497.748 0 -76497.748 0.036293712 152165.72 22900 0 -76497.748 0 -76497.748 -0.0025700048 152165.72 23000 0 -76497.748 0 -76497.748 -0.00051392426 152165.72 23100 0 -76497.748 0 -76497.748 -0.00912291 152165.72 23200 0 -76497.748 0 -76497.748 0.001986268 152165.72 23300 0 -76497.748 0 -76497.748 -0.087685474 152165.72 23383 0 -76497.748 0 -76497.748 -0.0057326529 152165.72 Loop time of 276.028 on 32 procs for 19333 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5371692 -76497.7479127 -76497.7479127 Force two-norm initial, final = 352.775 0.0355665 Force max component initial, final = 336.729 0.0281216 Final line search alpha, max atom move = 2.96932e-05 8.35021e-07 Iterations, force evaluations = 19333 51687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.53 | 189.58 | 203.99 | 114.3 | 68.68 Neigh | 16.996 | 37.123 | 44.068 | 152.3 | 13.45 Comm | 18.087 | 35.549 | 80.87 | 374.7 | 12.88 Output | 0.018931 | 0.019209 | 0.020581 | 0.2 | 0.01 Modify | 0.072512 | 0.12213 | 0.18091 | 7.7 | 0.04 Other | | 13.64 | | | 4.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.12 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 20552 Dangerous builds = 17598 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23383 0 -76497.748 0 -76497.748 -0.0057326529 152165.72 23400 0 -76497.748 0 -76497.748 -0.0063008402 152165.72 23500 0 -76497.748 0 -76497.748 -0.21006766 152165.73 23600 0 -76497.748 0 -76497.748 0.0031880149 152165.72 23700 0 -76497.748 0 -76497.748 -0.070833379 152165.72 23800 0 -76497.748 0 -76497.748 0.021121802 152165.72 23900 0 -76497.748 0 -76497.748 -0.0029481837 152165.72 24000 0 -76497.748 0 -76497.748 -0.0021225288 152165.72 24100 0 -76497.748 0 -76497.748 0.019589111 152165.72 24200 0 -76497.748 0 -76497.748 -0.012591118 152165.72 24300 0 -76497.748 0 -76497.748 0.0069688531 152165.72 24378 0 -76497.748 0 -76497.748 -0.018855235 152165.72 Loop time of 11.9902 on 32 procs for 995 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.7479127 -76497.7479127 -76497.7479127 Force two-norm initial, final = 0.035552 0.00593475 Force max component initial, final = 0.0281049 0.00412529 Final line search alpha, max atom move = 0.000283982 1.17151e-06 Iterations, force evaluations = 995 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8611 | 8.9722 | 9.8359 | 34.1 | 74.83 Neigh | 0.33453 | 0.73074 | 0.8668 | 21.4 | 6.09 Comm | 0.74729 | 1.6007 | 3.7538 | 84.5 | 13.35 Output | 0.00093269 | 0.00097764 | 0.0010252 | 0.1 | 0.01 Modify | 0.003468 | 0.0058979 | 0.0083601 | 1.6 | 0.05 Other | | 0.6796 | | | 5.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.12 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 404 Dangerous builds = 253 print "GAMMA: $a $b ${ener}" GAMMA: 1 35 -76497.7479127117 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 36*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-36y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76350.291 0 -76350.291 1066.0568 100 0 -76467.703 0 -76467.703 -2873.1656 200 0 -76492.001 0 -76492.001 -3878.0352 300 0 -76494.601 0 -76494.601 -2791.5936 400 0 -76496.254 0 -76496.254 -1163.0592 500 0 -76497.008 0 -76497.008 683.12212 600 0 -76497.018 0 -76497.018 679.37692 700 0 -76497.051 0 -76497.051 716.70875 800 0 -76497.072 0 -76497.072 727.56805 900 0 -76497.077 0 -76497.077 735.83585 1000 0 -76497.092 0 -76497.092 780.34705 1100 0 -76497.094 0 -76497.094 786.14454 1200 0 -76497.096 0 -76497.096 790.38079 1300 0 -76497.097 0 -76497.097 795.15377 1400 0 -76497.098 0 -76497.098 801.0446 1500 0 -76497.099 0 -76497.099 804.99438 1600 0 -76497.099 0 -76497.099 806.26381 1700 0 -76497.1 0 -76497.1 825.24609 1800 0 -76497.1 0 -76497.1 824.40557 1900 0 -76497.1 0 -76497.1 816.03791 2000 0 -76497.1 0 -76497.1 817.27076 2100 0 -76497.1 0 -76497.1 816.88777 2200 0 -76497.1 0 -76497.1 817.03383 2300 0 -76497.1 0 -76497.1 817.06559 2400 0 -76497.1 0 -76497.1 817.10153 2500 0 -76497.1 0 -76497.1 817.28411 2600 0 -76497.1 0 -76497.1 817.32973 2700 0 -76497.1 0 -76497.1 817.26785 2800 0 -76497.1 0 -76497.1 817.31464 2900 0 -76497.1 0 -76497.1 817.41165 3000 0 -76497.1 0 -76497.1 817.51599 3100 0 -76497.1 0 -76497.1 817.46252 3200 0 -76497.1 0 -76497.1 817.47707 3300 0 -76497.1 0 -76497.1 817.44361 3318 0 -76497.1 0 -76497.1 817.4551 Loop time of 63.2092 on 32 procs for 3318 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76350.2911054 -76497.1000422 -76497.1000422 Force two-norm initial, final = 72.9184 6.75845e-05 Force max component initial, final = 6.44638 1.36899e-05 Final line search alpha, max atom move = 1 1.36899e-05 Iterations, force evaluations = 3318 14774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.416 | 52.122 | 57.973 | 97.9 | 82.46 Neigh | 0.0033002 | 0.0072649 | 0.0088031 | 2.1 | 0.01 Comm | 3.792 | 8.9906 | 21.801 | 208.5 | 14.22 Output | 0.0031698 | 0.003253 | 0.0035071 | 0.1 | 0.01 Modify | 0.019307 | 0.04073 | 0.060524 | 6.3 | 0.06 Other | | 2.046 | | | 3.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2490.62 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074.6 ave 39734 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090388 Ave neighs/atom = 126.202 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3318 0 -76497.1 0 -76497.1 817.4551 3319 0 -76497.1 0 -76497.1 817.45368 Loop time of 0.0256337 on 32 procs for 1 steps with 8640 atoms 53.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.1000422 -76497.1000422 -76497.1000422 Force two-norm initial, final = 6.75845e-05 9.91209e-05 Force max component initial, final = 1.36899e-05 3.73334e-05 Final line search alpha, max atom move = 1 3.73334e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079217 | 0.01128 | 0.012875 | 1.5 | 44.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081301 | 0.0021516 | 0.0049682 | 2.9 | 8.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.5176e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01219 | | | 47.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2489.12 ave 2932 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39742 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3319 0 -76497.1 0 -76497.1 817.45368 152119.73 3400 0 -76497.309 0 -76497.309 -3.4565865 152165.47 3500 0 -76497.309 0 -76497.309 -0.71437389 152165.23 3600 0 -76497.309 0 -76497.309 -0.12717865 152165.27 3700 0 -76497.31 0 -76497.31 -0.096356075 152165.19 3800 0 -76497.31 0 -76497.31 -0.010516699 152165.27 3900 0 -76497.31 0 -76497.31 2.6811619 152165.2 4000 0 -76497.31 0 -76497.31 -0.20261326 152165.3 4100 0 -76497.31 0 -76497.31 -2.3194936 152165.44 4200 0 -76497.31 0 -76497.31 -0.74208644 152165.43 4300 0 -76497.31 0 -76497.31 -0.24321092 152165.39 4400 0 -76497.31 0 -76497.31 -0.043629211 152165.39 4500 0 -76497.311 0 -76497.311 -0.17649458 152165.66 4600 0 -76497.311 0 -76497.311 -0.11422647 152165.68 4700 0 -76497.311 0 -76497.311 0.95452078 152165.68 4800 0 -76497.311 0 -76497.311 -0.59473114 152165.75 4900 0 -76497.311 0 -76497.311 -0.17181152 152165.75 5000 0 -76497.311 0 -76497.311 -0.10058472 152165.75 5100 0 -76497.311 0 -76497.311 -1.0148765 152165.79 5200 0 -76497.311 0 -76497.311 -0.68443636 152165.74 5300 0 -76497.311 0 -76497.311 -0.25785582 152165.77 5400 0 -76497.311 0 -76497.311 -0.21056423 152165.77 5500 0 -76497.311 0 -76497.311 0.76343872 152165.75 5600 0 -76497.311 0 -76497.311 -0.42166038 152165.79 5700 0 -76497.311 0 -76497.311 0.20939115 152165.77 5800 0 -76497.311 0 -76497.311 -2.8482724 152165.93 5900 0 -76497.311 0 -76497.311 -0.1104816 152165.86 6000 0 -76497.311 0 -76497.311 0.76301354 152165.83 6100 0 -76497.311 0 -76497.311 -0.0066470836 152165.86 6200 0 -76497.311 0 -76497.311 -3.4296023 152166.04 6300 0 -76497.312 0 -76497.312 -0.79385928 152166.05 6400 0 -76497.312 0 -76497.312 0.23935362 152165.99 6500 0 -76497.312 0 -76497.312 -0.014692199 152166 6600 0 -76497.312 0 -76497.312 -0.076504625 152166 6700 0 -76497.312 0 -76497.312 0.06457932 152165.98 6800 0 -76497.312 0 -76497.312 1.7175888 152165.89 6900 0 -76497.312 0 -76497.312 -0.34803906 152166.01 7000 0 -76497.312 0 -76497.312 -0.33883624 152165.99 7100 0 -76497.312 0 -76497.312 0.33577051 152165.96 7200 0 -76497.312 0 -76497.312 0.37896168 152165.96 7300 0 -76497.312 0 -76497.312 0.099249096 152165.96 7400 0 -76497.312 0 -76497.312 -0.70913881 152166.01 7500 0 -76497.312 0 -76497.312 1.2974015 152165.92 7600 0 -76497.312 0 -76497.312 0.0084036911 152165.97 7700 0 -76497.312 0 -76497.312 0.04811353 152165.98 7800 0 -76497.312 0 -76497.312 -0.20991797 152165.98 7900 0 -76497.312 0 -76497.312 -0.053587044 152165.97 8000 0 -76497.312 0 -76497.312 -0.016741997 152165.97 8100 0 -76497.312 0 -76497.312 -5.2271523e-05 152165.97 8200 0 -76497.312 0 -76497.312 -0.026878102 152165.97 8300 0 -76497.312 0 -76497.312 -0.2546759 152165.98 8400 0 -76497.312 0 -76497.312 -0.77957376 152166 8500 0 -76497.312 0 -76497.312 -0.10864133 152165.97 8600 0 -76497.312 0 -76497.312 -0.81210603 152166 8700 0 -76497.312 0 -76497.312 -0.096836652 152165.96 8800 0 -76497.312 0 -76497.312 -0.082581016 152165.96 8900 0 -76497.312 0 -76497.312 -0.1098607 152165.97 9000 0 -76497.312 0 -76497.312 -0.096632185 152165.96 9100 0 -76497.312 0 -76497.312 -0.31472728 152165.98 9200 0 -76497.312 0 -76497.312 -0.12340353 152165.97 9300 0 -76497.312 0 -76497.312 -0.29353093 152165.97 9400 0 -76497.312 0 -76497.312 -0.99950193 152166.01 9500 0 -76497.312 0 -76497.312 -1.049509 152166 9600 0 -76497.312 0 -76497.312 -1.0282401 152166 9700 0 -76497.312 0 -76497.312 -0.026166341 152165.95 9800 0 -76497.312 0 -76497.312 -0.73885248 152165.98 9900 0 -76497.312 0 -76497.312 -0.32199258 152165.96 10000 0 -76497.312 0 -76497.312 -0.61212074 152165.98 10100 0 -76497.312 0 -76497.312 -0.30098438 152165.96 10200 0 -76497.312 0 -76497.312 -0.02220922 152165.95 10300 0 -76497.312 0 -76497.312 -0.21004166 152165.96 10400 0 -76497.312 0 -76497.312 -0.092095519 152165.95 10500 0 -76497.312 0 -76497.312 -0.27333479 152165.96 10600 0 -76497.312 0 -76497.312 -0.090311894 152165.95 10700 0 -76497.312 0 -76497.312 -0.45590177 152165.97 10800 0 -76497.312 0 -76497.312 -0.072778406 152165.95 10900 0 -76497.312 0 -76497.312 -0.35091769 152165.96 11000 0 -76497.312 0 -76497.312 -2.6179709 152166.08 11100 0 -76497.312 0 -76497.312 -0.14245583 152165.95 11200 0 -76497.312 0 -76497.312 -0.086045806 152165.95 11300 0 -76497.312 0 -76497.312 -0.27328849 152165.96 11400 0 -76497.312 0 -76497.312 -0.071939273 152165.95 11500 0 -76497.312 0 -76497.312 -0.1277774 152165.95 11600 0 -76497.312 0 -76497.312 -0.056337456 152165.94 11700 0 -76497.312 0 -76497.312 -0.1043449 152165.95 11800 0 -76497.312 0 -76497.312 -0.06333255 152165.94 11900 0 -76497.312 0 -76497.312 -0.064263657 152165.94 12000 0 -76497.312 0 -76497.312 -0.46374243 152165.96 12100 0 -76497.312 0 -76497.312 -0.13605091 152165.95 12200 0 -76497.312 0 -76497.312 -0.097174257 152165.95 12300 0 -76497.312 0 -76497.312 -0.16121153 152165.95 12400 0 -76497.312 0 -76497.312 -0.056519824 152165.95 12500 0 -76497.312 0 -76497.312 0.0071573592 152165.94 12600 0 -76497.312 0 -76497.312 -0.040453525 152165.94 12700 0 -76497.312 0 -76497.312 -0.2355425 152165.95 12800 0 -76497.312 0 -76497.312 -0.0054320407 152165.94 12900 0 -76497.312 0 -76497.312 0.19300837 152165.93 13000 0 -76497.312 0 -76497.312 0.28427549 152165.92 13100 0 -76497.312 0 -76497.312 0.60443337 152165.91 13200 0 -76497.312 0 -76497.312 -0.097249459 152165.95 13300 0 -76497.312 0 -76497.312 -0.28808116 152165.96 13400 0 -76497.312 0 -76497.312 0.19759974 152165.92 13500 0 -76497.312 0 -76497.312 0.060595265 152165.92 13600 0 -76497.312 0 -76497.312 -0.12688715 152165.93 13674 0 -76460.629 0 -76460.629 -334.82631 152165.92 Loop time of 154.944 on 32 procs for 10355 steps with 8640 atoms 81.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.1000422 -76497.3118938 -76460.6286172 Force two-norm initial, final = 353.725 57.6079 Force max component initial, final = 337.796 41.859 Final line search alpha, max atom move = 0.00012207 0.00510975 Iterations, force evaluations = 10355 27555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.515 | 102.28 | 109.06 | 69.1 | 66.01 Neigh | 11.802 | 25.748 | 30.589 | 126.8 | 16.62 Comm | 10.293 | 19.486 | 43.6 | 271.5 | 12.58 Output | 0.015224 | 0.016616 | 0.018181 | 0.5 | 0.01 Modify | 0.038133 | 0.067519 | 0.092329 | 6.2 | 0.04 Other | | 7.344 | | | 4.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2490.62 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34058.1 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089858 Ave neighs/atom = 126.141 Neighbor list builds = 14260 Dangerous builds = 12975 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13674 0 -76497.312 0 -76497.312 0.042399109 152165.92 13700 0 -76497.312 0 -76497.312 -0.0053107097 152165.93 13800 0 -76497.312 0 -76497.312 -0.0058458716 152165.93 13900 0 -76497.312 0 -76497.312 0.32932313 152165.91 14000 0 -76497.312 0 -76497.312 -0.0083769719 152165.93 14100 0 -76497.312 0 -76497.312 0.01311092 152165.93 14200 0 -76497.312 0 -76497.312 0.069491524 152165.92 14300 0 -76497.312 0 -76497.312 0.006441638 152165.93 14400 0 -76497.312 0 -76497.312 0.025367574 152165.93 14500 0 -76497.312 0 -76497.312 0.15158477 152165.92 14600 0 -76497.312 0 -76497.312 0.11436679 152165.92 14700 0 -76497.312 0 -76497.312 -0.056371495 152165.93 14800 0 -76497.312 0 -76497.312 -0.015621974 152165.93 14900 0 -76497.312 0 -76497.312 0.048336583 152165.92 15000 0 -76497.312 0 -76497.312 -0.00057836459 152165.93 15100 0 -76497.312 0 -76497.312 -0.073575515 152165.93 15200 0 -76497.312 0 -76497.312 0.075981141 152165.92 15289 0 -76497.312 0 -76497.312 0.0067982208 152165.93 Loop time of 22.7628 on 32 procs for 1615 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3118938 -76497.3118956 -76497.3118956 Force two-norm initial, final = 0.00721226 0.0105356 Force max component initial, final = 0.00499871 0.00917765 Final line search alpha, max atom move = 0.000165213 1.51626e-06 Iterations, force evaluations = 1615 4688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.03 | 16.873 | 18.442 | 45.5 | 74.13 Neigh | 0.72251 | 1.5756 | 1.8692 | 31.4 | 6.92 Comm | 1.4393 | 3.0258 | 7.0806 | 116.3 | 13.29 Output | 0.0015936 | 0.0016447 | 0.0017476 | 0.1 | 0.01 Modify | 0.006186 | 0.011124 | 0.015066 | 2.5 | 0.05 Other | | 1.276 | | | 5.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2490.62 ave 2940 max 1472 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 872 Dangerous builds = 578 print "GAMMA: $a $b ${ener}" GAMMA: 1 36 -76497.3118955687 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 37*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-37y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76361.489 0 -76361.489 511.66194 100 0 -76457.152 0 -76457.152 -2316.1082 200 0 -76491.06 0 -76491.06 -3911.6777 300 0 -76494.61 0 -76494.61 -2200.4119 400 0 -76495.18 0 -76495.18 -1739.5196 500 0 -76496.52 0 -76496.52 475.13663 600 0 -76496.578 0 -76496.578 808.02818 700 0 -76496.582 0 -76496.582 799.06518 800 0 -76496.59 0 -76496.59 798.47168 900 0 -76496.597 0 -76496.597 801.93591 1000 0 -76496.602 0 -76496.602 796.78982 1100 0 -76496.608 0 -76496.608 794.79345 1200 0 -76496.612 0 -76496.612 797.49778 1300 0 -76496.615 0 -76496.615 800.66103 1400 0 -76496.62 0 -76496.62 808.69433 1500 0 -76496.622 0 -76496.622 812.31583 1600 0 -76496.623 0 -76496.623 815.64478 1700 0 -76496.625 0 -76496.625 819.99711 1800 0 -76496.626 0 -76496.626 820.85882 1900 0 -76496.627 0 -76496.627 822.3209 2000 0 -76496.628 0 -76496.628 823.03281 2100 0 -76496.628 0 -76496.628 823.46755 2200 0 -76496.628 0 -76496.628 823.26851 2300 0 -76496.628 0 -76496.628 822.89597 2400 0 -76496.628 0 -76496.628 822.91912 2500 0 -76496.628 0 -76496.628 823.3505 2600 0 -76496.628 0 -76496.628 822.64715 2700 0 -76496.628 0 -76496.628 822.58231 2800 0 -76496.628 0 -76496.628 822.56546 2900 0 -76496.628 0 -76496.628 822.49907 3000 0 -76496.628 0 -76496.628 822.42716 3100 0 -76496.628 0 -76496.628 822.471 3200 0 -76496.628 0 -76496.628 822.41255 3300 0 -76496.628 0 -76496.628 822.38773 3400 0 -76496.628 0 -76496.628 822.38876 3500 0 -76496.628 0 -76496.628 822.32977 3600 0 -76496.628 0 -76496.628 822.32794 3700 0 -76496.628 0 -76496.628 822.32448 3800 0 -76496.628 0 -76496.628 822.32737 3900 0 -76496.628 0 -76496.628 822.32089 4000 0 -76496.628 0 -76496.628 822.30766 4100 0 -76496.628 0 -76496.628 822.29813 4200 0 -76496.628 0 -76496.628 822.29544 4300 0 -76496.628 0 -76496.628 822.29678 4400 0 -76496.628 0 -76496.628 822.29201 4500 0 -76496.628 0 -76496.628 822.29164 4524 0 -76496.628 0 -76496.628 822.29038 Loop time of 82.1399 on 32 procs for 4524 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76361.4888726 -76496.6279798 -76496.6279798 Force two-norm initial, final = 56.9239 9.77286e-05 Force max component initial, final = 5.01122 1.45837e-05 Final line search alpha, max atom move = 1 1.45837e-05 Iterations, force evaluations = 4524 19093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.466 | 67.599 | 75.366 | 112.7 | 82.30 Neigh | 0.0033419 | 0.0073276 | 0.0088391 | 2.2 | 0.01 Comm | 4.8675 | 11.706 | 28.15 | 236.5 | 14.25 Output | 0.0043502 | 0.004463 | 0.0047281 | 0.1 | 0.01 Modify | 0.025096 | 0.054067 | 0.080082 | 7.4 | 0.07 Other | | 2.769 | | | 3.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.5 ave 2940 max 1577 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.8 ave 39728 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090424 Ave neighs/atom = 126.206 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4524 0 -76496.628 0 -76496.628 822.29038 4526 0 -76496.628 0 -76496.628 822.28905 Loop time of 0.0345002 on 32 procs for 2 steps with 8640 atoms 58.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6279798 -76496.6279798 -76496.6279798 Force two-norm initial, final = 9.77286e-05 5.688e-05 Force max component initial, final = 1.45837e-05 1.04511e-05 Final line search alpha, max atom move = 1 1.04511e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013055 | 0.018318 | 0.020541 | 1.9 | 53.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013309 | 0.0032783 | 0.0078864 | 3.9 | 9.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.1116e-05 | 1.7881e-05 | 0.1 | 0.03 Other | | 0.01289 | | | 37.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.5 ave 2932 max 1572 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39743 max 18154 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4526 0 -76496.628 0 -76496.628 822.28905 152119.73 4600 0 -76496.838 0 -76496.838 -2.3041535 152165.03 4700 0 -76496.838 0 -76496.838 0.17535203 152165.51 4800 0 -76496.839 0 -76496.839 -1.3724026 152165.76 4900 0 -76496.839 0 -76496.839 -0.17305593 152165.59 5000 0 -76496.839 0 -76496.839 2.9131096 152165.45 5100 0 -76496.84 0 -76496.84 -0.28218494 152165.93 5200 0 -76496.84 0 -76496.84 -0.22182198 152165.96 5300 0 -76496.84 0 -76496.84 -4.5274376 152166.21 5400 0 -76496.84 0 -76496.84 0.17640189 152166.04 5500 0 -76496.84 0 -76496.84 -7.4028844 152166.42 5600 0 -76496.84 0 -76496.84 -0.22092972 152166.07 5700 0 -76496.84 0 -76496.84 0.82766873 152166.02 5800 0 -76496.841 0 -76496.841 1.6303476 152165.98 5900 0 -76496.841 0 -76496.841 -0.23479226 152166.3 6000 0 -76496.841 0 -76496.841 0.76833283 152166.2 6100 0 -76496.841 0 -76496.841 -0.40474677 152166.26 6200 0 -76496.841 0 -76496.841 -1.9175673 152166.42 6300 0 -76496.841 0 -76496.841 1.6763629 152166.23 6400 0 -76496.841 0 -76496.841 -0.094885581 152166.34 6500 0 -76496.842 0 -76496.842 -0.59777667 152166.66 6600 0 -76496.842 0 -76496.842 -2.8876276 152166.78 6700 0 -76496.842 0 -76496.842 2.0473761 152166.51 6800 0 -76496.842 0 -76496.842 -0.19806299 152166.64 6900 0 -76496.842 0 -76496.842 0.51366589 152166.61 7000 0 -76496.842 0 -76496.842 0.55137842 152166.62 7100 0 -76496.842 0 -76496.842 1.7620568 152166.52 7200 0 -76496.842 0 -76496.842 0.38168731 152166.62 7300 0 -76496.842 0 -76496.842 0.12492411 152166.64 7400 0 -76496.842 0 -76496.842 0.58346396 152166.63 7500 0 -76496.842 0 -76496.842 0.76643979 152166.6 7600 0 -76496.842 0 -76496.842 0.07134725 152166.65 7700 0 -76496.842 0 -76496.842 0.38539705 152166.62 7800 0 -76496.842 0 -76496.842 0.15733964 152166.55 7900 0 -76496.842 0 -76496.842 -1.2744978 152166.74 8000 0 -76496.842 0 -76496.842 0.13118932 152166.66 8100 0 -76496.842 0 -76496.842 0.84849697 152166.63 8200 0 -76496.842 0 -76496.842 0.16538584 152166.67 8300 0 -76496.842 0 -76496.842 0.50473397 152166.67 8400 0 -76496.842 0 -76496.842 -0.49770447 152166.7 8500 0 -76496.842 0 -76496.842 2.5905642 152166.52 8600 0 -76496.842 0 -76496.842 0.53519209 152166.64 8700 0 -76496.842 0 -76496.842 -2.0548396 152166.78 8800 0 -76496.842 0 -76496.842 -0.078418272 152166.7 8900 0 -76496.842 0 -76496.842 0.11990356 152166.66 9000 0 -76496.842 0 -76496.842 0.51182806 152166.65 9100 0 -76496.842 0 -76496.842 -8.6891576 152166.97 9200 0 -76496.844 0 -76496.844 -0.04041287 152166.97 9300 0 -76496.844 0 -76496.844 0.13883929 152166.97 9400 0 -76496.844 0 -76496.844 -0.12811426 152166.98 9500 0 -76496.844 0 -76496.844 0.14938903 152166.97 9600 0 -76496.844 0 -76496.844 -0.0053647919 152166.95 9700 0 -76496.844 0 -76496.844 -0.045051538 152166.96 9800 0 -76496.844 0 -76496.844 -0.067848272 152166.96 9900 0 -76496.844 0 -76496.844 0.0085918173 152166.95 10000 0 -76496.844 0 -76496.844 0.15599137 152166.94 10100 0 -76496.844 0 -76496.844 0.01744936 152166.95 10200 0 -76496.844 0 -76496.844 -0.0093779405 152166.95 10300 0 -76496.844 0 -76496.844 -0.0063987755 152166.93 10400 0 -76496.844 0 -76496.844 -0.25575196 152166.94 10500 0 -76496.844 0 -76496.844 -0.05611872 152166.94 10600 0 -76496.844 0 -76496.844 0.029707675 152166.93 10700 0 -76496.844 0 -76496.844 -0.035622749 152166.93 10800 0 -76496.844 0 -76496.844 -0.014585356 152166.93 10900 0 -76496.844 0 -76496.844 0.011706068 152166.92 11000 0 -76496.844 0 -76496.844 0.13422536 152166.92 11100 0 -76496.844 0 -76496.844 -0.00093262962 152166.92 11200 0 -76496.844 0 -76496.844 -0.015628684 152166.92 11300 0 -76496.844 0 -76496.844 -0.0050508389 152166.92 11400 0 -76496.844 0 -76496.844 0.031947454 152166.92 11500 0 -76496.844 0 -76496.844 0.0087228269 152166.92 11600 0 -76496.844 0 -76496.844 0.11184257 152166.91 11700 0 -76496.844 0 -76496.844 0.013019786 152166.92 11800 0 -76496.844 0 -76496.844 -0.0086572546 152166.92 11900 0 -76496.844 0 -76496.844 -0.19081929 152166.93 12000 0 -76496.844 0 -76496.844 -0.14010324 152166.92 12100 0 -76496.844 0 -76496.844 -0.041072578 152166.92 12200 0 -76496.844 0 -76496.844 0.037142648 152166.91 12300 0 -76496.844 0 -76496.844 -0.011031749 152166.91 12400 0 -76496.844 0 -76496.844 0.1162099 152166.91 12500 0 -76496.844 0 -76496.844 -0.0066138905 152166.91 12600 0 -76496.844 0 -76496.844 -0.0064832505 152166.91 12700 0 -76496.844 0 -76496.844 0.0011952897 152166.91 12800 0 -76496.844 0 -76496.844 0.2151555 152166.9 12900 0 -76496.844 0 -76496.844 -0.14659648 152166.92 13000 0 -76496.844 0 -76496.844 0.0056668998 152166.91 13100 0 -76496.844 0 -76496.844 0.10069472 152166.9 13200 0 -76496.844 0 -76496.844 -0.0054937735 152166.91 13300 0 -76496.844 0 -76496.844 -0.0070521803 152166.91 13400 0 -76496.844 0 -76496.844 0.22858668 152166.9 13500 0 -76496.844 0 -76496.844 -0.010302834 152166.91 13600 0 -76496.844 0 -76496.844 -0.10191144 152166.92 13700 0 -76496.844 0 -76496.844 -0.030651865 152166.91 13800 0 -76496.844 0 -76496.844 -0.50936295 152166.94 13900 0 -76496.844 0 -76496.844 0.042537328 152166.91 14000 0 -76496.844 0 -76496.844 -0.14792076 152166.91 14100 0 -76496.844 0 -76496.844 0.016105593 152166.9 14200 0 -76496.844 0 -76496.844 0.027285192 152166.9 14300 0 -76496.844 0 -76496.844 0.021507471 152166.89 14400 0 -76496.844 0 -76496.844 0.042752671 152166.9 14500 0 -76496.844 0 -76496.844 0.061443608 152166.9 14600 0 -76496.844 0 -76496.844 -0.0091779811 152166.9 14700 0 -76496.844 0 -76496.844 -0.0080052471 152166.9 14800 0 -76496.844 0 -76496.844 0.016897579 152166.9 14900 0 -76496.844 0 -76496.844 0.011264995 152166.9 15000 0 -76496.844 0 -76496.844 0.0030307707 152166.9 15100 0 -76496.844 0 -76496.844 0.026109368 152166.9 15200 0 -76496.844 0 -76496.844 0.0040233455 152166.9 15300 0 -76496.844 0 -76496.844 0.011107864 152166.9 15400 0 -76496.844 0 -76496.844 -0.066839835 152166.91 15500 0 -76496.844 0 -76496.844 0.0056952373 152166.9 15600 0 -76496.844 0 -76496.844 -0.05517208 152166.91 15700 0 -76496.844 0 -76496.844 -0.049224577 152166.91 15800 0 -76496.844 0 -76496.844 0.052379543 152166.9 15900 0 -76496.844 0 -76496.844 0.051626142 152166.9 16000 0 -76496.844 0 -76496.844 -0.00044187804 152166.91 16100 0 -76496.844 0 -76496.844 -0.012656651 152166.91 16200 0 -76496.844 0 -76496.844 -0.0010553906 152166.91 16300 0 -76496.844 0 -76496.844 0.0099682343 152166.9 16400 0 -76496.844 0 -76496.844 0.047048471 152166.9 16500 0 -76496.844 0 -76496.844 0.034539485 152166.9 16600 0 -76496.844 0 -76496.844 0.024859784 152166.9 16700 0 -76496.844 0 -76496.844 0.044252111 152166.91 16800 0 -76496.844 0 -76496.844 -0.0022201686 152166.91 16900 0 -76496.844 0 -76496.844 -0.0077438795 152166.91 17000 0 -76496.844 0 -76496.844 -0.28428265 152166.92 17100 0 -76496.844 0 -76496.844 -0.054749284 152166.91 17200 0 -76496.844 0 -76496.844 0.026585155 152166.91 17300 0 -76496.844 0 -76496.844 -0.00952963 152166.91 17400 0 -76496.844 0 -76496.844 0.0043589966 152166.91 17500 0 -76496.844 0 -76496.844 -0.00052442227 152166.91 17600 0 -76496.844 0 -76496.844 0.19563812 152166.9 17700 0 -76496.844 0 -76496.844 0.075130688 152166.9 17800 0 -76496.844 0 -76496.844 -0.13846808 152166.92 17900 0 -76496.844 0 -76496.844 -0.024929547 152166.91 18000 0 -76496.844 0 -76496.844 -0.00014423181 152166.91 18100 0 -76496.844 0 -76496.844 0.040308755 152166.91 18200 0 -76496.844 0 -76496.844 -0.018156812 152166.91 18300 0 -76496.844 0 -76496.844 -0.038910672 152166.91 18400 0 -76496.844 0 -76496.844 0.018207231 152166.91 18500 0 -76496.844 0 -76496.844 -0.049012629 152166.91 18600 0 -76496.844 0 -76496.844 0.049771261 152166.91 18700 0 -76496.844 0 -76496.844 0.0055879456 152166.91 18800 0 -76496.844 0 -76496.844 -0.0088003031 152166.91 18900 0 -76496.844 0 -76496.844 -0.058642641 152166.91 19000 0 -76496.844 0 -76496.844 -0.0042400282 152166.91 19100 0 -76496.844 0 -76496.844 0.082083148 152166.91 19200 0 -76496.844 0 -76496.844 0.0045074054 152166.91 19300 0 -76496.844 0 -76496.844 -0.017751396 152166.91 19400 0 -76496.844 0 -76496.844 -0.0010876713 152166.91 19500 0 -76496.844 0 -76496.844 0.042034208 152166.91 19600 0 -76496.844 0 -76496.844 0.06379877 152166.91 19700 0 -76496.844 0 -76496.844 -0.0096738237 152166.91 19800 0 -76496.844 0 -76496.844 0.0078040333 152166.91 19900 0 -76496.844 0 -76496.844 -0.0033272624 152166.91 20000 0 -76496.844 0 -76496.844 -0.0091885947 152166.91 20100 0 -76496.844 0 -76496.844 0.054421539 152166.91 20200 0 -76496.844 0 -76496.844 0.010066062 152166.91 20300 0 -76496.844 0 -76496.844 -0.0011131425 152166.91 20400 0 -76496.844 0 -76496.844 0.00010782947 152166.91 20500 0 -76496.844 0 -76496.844 -0.01223706 152166.91 20600 0 -76496.844 0 -76496.844 0.037102609 152166.91 20700 0 -76496.844 0 -76496.844 -0.064968218 152166.91 20800 0 -76496.844 0 -76496.844 0.31641849 152166.89 20900 0 -76496.844 0 -76496.844 -0.02254243 152166.91 21000 0 -76496.844 0 -76496.844 -0.0019336043 152166.91 21100 0 -76496.844 0 -76496.844 -0.014692956 152166.91 21200 0 -76496.844 0 -76496.844 0.018206825 152166.91 21300 0 -76496.844 0 -76496.844 0.0069866737 152166.91 21400 0 -76496.844 0 -76496.844 0.013666512 152166.91 21500 0 -76496.844 0 -76496.844 -0.080994742 152166.91 21600 0 -76496.844 0 -76496.844 0.0049197712 152166.91 21700 0 -76496.844 0 -76496.844 -0.074934935 152166.91 21800 0 -76496.844 0 -76496.844 -0.093643733 152166.91 21900 0 -76496.844 0 -76496.844 0.0023076147 152166.91 22000 0 -76496.844 0 -76496.844 0.018561487 152166.91 22100 0 -76496.844 0 -76496.844 -0.12449317 152166.92 22200 0 -76496.844 0 -76496.844 -0.18956324 152166.92 22300 0 -76496.844 0 -76496.844 -0.0036868212 152166.91 22400 0 -76496.844 0 -76496.844 -0.031241119 152166.91 22500 0 -76496.844 0 -76496.844 -0.018586927 152166.91 22600 0 -76496.844 0 -76496.844 -0.0029469915 152166.91 22700 0 -76496.844 0 -76496.844 0.1095507 152166.9 22800 0 -76496.844 0 -76496.844 0.0020564792 152166.91 22900 0 -76496.844 0 -76496.844 -0.00071868458 152166.91 23000 0 -76496.844 0 -76496.844 -0.0016611233 152166.91 23100 0 -76496.844 0 -76496.844 -0.0016522546 152166.91 23200 0 -76496.844 0 -76496.844 -0.38257937 152166.93 23223 0 -76496.844 0 -76496.844 -6.0343845e-05 152166.91 Loop time of 256.666 on 32 procs for 18697 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6279798 -76496.8437169 -76496.8437169 Force two-norm initial, final = 354.65 8.9175e-05 Force max component initial, final = 338.861 2.93422e-05 Final line search alpha, max atom move = 1 2.93422e-05 Iterations, force evaluations = 18697 51215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.19 | 185.51 | 202.02 | 137.5 | 72.28 Neigh | 11.198 | 24.267 | 28.809 | 122.7 | 9.45 Comm | 15.512 | 33.598 | 78.463 | 384.9 | 13.09 Output | 0.017789 | 0.018625 | 0.02018 | 0.4 | 0.01 Modify | 0.074691 | 0.15923 | 0.23376 | 13.1 | 0.06 Other | | 13.11 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.25 ave 2940 max 1565 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 13432 Dangerous builds = 10067 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23223 0 -76496.844 0 -76496.844 -6.0343845e-05 152166.91 23238 0 -76496.844 0 -76496.844 4.2115755e-05 152166.91 Loop time of 0.150321 on 32 procs for 15 steps with 8640 atoms 73.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8437169 -76496.8437169 -76496.8437169 Force two-norm initial, final = 8.91794e-05 9.30612e-05 Force max component initial, final = 2.93371e-05 2.26457e-05 Final line search alpha, max atom move = 1 2.26457e-05 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079847 | 0.11086 | 0.12337 | 4.5 | 73.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078683 | 0.019041 | 0.045888 | 9.8 | 12.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 8.5697e-05 | 0.000139 | 0.3 | 0.06 Other | | 0.02033 | | | 13.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.25 ave 2940 max 1565 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 1 37 -76496.843716892 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 38*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-38y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76368.872 0 -76368.872 18.617394 100 0 -76446.962 0 -76446.962 -1447.1446 200 0 -76486.477 0 -76486.477 -4266.4417 300 0 -76493.474 0 -76493.474 -2648.374 400 0 -76494.168 0 -76494.168 -2197.2724 500 0 -76495.976 0 -76495.976 177.1208 600 0 -76496.101 0 -76496.101 836.322 700 0 -76496.112 0 -76496.112 876.37695 800 0 -76496.113 0 -76496.113 870.26121 900 0 -76496.114 0 -76496.114 862.06537 1000 0 -76496.116 0 -76496.116 849.57086 1100 0 -76496.116 0 -76496.116 849.11552 1200 0 -76496.117 0 -76496.117 842.9708 1300 0 -76496.118 0 -76496.118 841.02647 1400 0 -76496.12 0 -76496.12 837.68157 1500 0 -76496.12 0 -76496.12 833.59961 1600 0 -76496.122 0 -76496.122 830.13364 1700 0 -76496.123 0 -76496.123 831.43128 1800 0 -76496.124 0 -76496.124 837.74276 1900 0 -76496.124 0 -76496.124 838.21253 2000 0 -76496.124 0 -76496.124 838.01827 2100 0 -76496.124 0 -76496.124 838.05566 2200 0 -76496.124 0 -76496.124 837.97421 2300 0 -76496.124 0 -76496.124 837.88334 2400 0 -76496.124 0 -76496.124 837.04939 2500 0 -76496.124 0 -76496.124 837.69366 2600 0 -76496.124 0 -76496.124 837.44823 2700 0 -76496.124 0 -76496.124 837.46893 2800 0 -76496.124 0 -76496.124 836.91003 2900 0 -76496.124 0 -76496.124 837.08833 3000 0 -76496.124 0 -76496.124 836.76738 3100 0 -76496.124 0 -76496.124 836.72049 3200 0 -76496.124 0 -76496.124 836.69674 3300 0 -76496.124 0 -76496.124 836.61519 3400 0 -76496.124 0 -76496.124 836.51493 3500 0 -76496.124 0 -76496.124 836.4583 3600 0 -76496.124 0 -76496.124 836.51478 3700 0 -76496.124 0 -76496.124 836.50169 3800 0 -76496.124 0 -76496.124 836.48994 3900 0 -76496.124 0 -76496.124 836.4915 3903 0 -76496.124 0 -76496.124 836.48888 Loop time of 62.2087 on 32 procs for 3903 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76368.8722637 -76496.124434 -76496.124434 Force two-norm initial, final = 43.9311 9.02156e-05 Force max component initial, final = 3.71591 1.24185e-05 Final line search alpha, max atom move = 1 1.24185e-05 Iterations, force evaluations = 3903 14444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.725 | 51.098 | 56.804 | 97.9 | 82.14 Neigh | 0.0033398 | 0.0073281 | 0.008847 | 2.2 | 0.01 Comm | 3.808 | 8.8604 | 21.305 | 206.2 | 14.24 Output | 0.0037732 | 0.0038699 | 0.0041318 | 0.1 | 0.01 Modify | 0.019122 | 0.031494 | 0.04523 | 3.7 | 0.05 Other | | 2.207 | | | 3.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2526.12 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.4 ave 39721 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090445 Ave neighs/atom = 126.209 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3903 0 -76496.124 0 -76496.124 836.48888 3904 0 -76496.124 0 -76496.124 836.49166 Loop time of 0.0269143 on 32 procs for 1 steps with 8640 atoms 51.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.124434 -76496.124434 -76496.124434 Force two-norm initial, final = 9.02156e-05 8.38164e-05 Force max component initial, final = 1.24185e-05 1.3856e-05 Final line search alpha, max atom move = 1 1.3856e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080149 | 0.01129 | 0.012833 | 1.5 | 41.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080729 | 0.0021256 | 0.0049322 | 3.0 | 7.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 8.5458e-06 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01349 | | | 50.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.62 ave 2932 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39742 max 18154 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3904 0 -76496.124 0 -76496.124 836.49166 152119.73 4000 0 -76496.341 0 -76496.341 -13.839916 152167.29 4100 0 -76496.341 0 -76496.341 -0.41874856 152166.26 4200 0 -76496.342 0 -76496.342 -0.65729462 152166.37 4300 0 -76496.342 0 -76496.342 0.36193436 152166.24 4400 0 -76496.342 0 -76496.342 -7.7063704 152167 4500 0 -76496.342 0 -76496.342 0.21506033 152166.6 4600 0 -76496.343 0 -76496.343 0.055828178 152166.45 4700 0 -76496.343 0 -76496.343 0.42937957 152166.49 4800 0 -76496.343 0 -76496.343 -1.010678 152166.54 4900 0 -76496.343 0 -76496.343 8.0554641 152166.06 5000 0 -76496.343 0 -76496.343 7.5265414 152166.07 5100 0 -76496.343 0 -76496.343 -2.0662603 152166.61 5200 0 -76496.343 0 -76496.343 -1.4368545 152166.59 5300 0 -76496.343 0 -76496.343 -9.5877136 152167.03 5400 0 -76496.343 0 -76496.343 -0.12418913 152166.54 5500 0 -76496.343 0 -76496.343 -2.8574765 152166.72 5600 0 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-76459.6612579 Force two-norm initial, final = 360.171 57.6432 Force max component initial, final = 344.23 41.8623 Final line search alpha, max atom move = 1.20957e-05 0.000506353 Iterations, force evaluations = 21479 65943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.19 | 239.06 | 258.99 | 155.1 | 72.33 Neigh | 14.633 | 31.68 | 37.591 | 140.1 | 9.59 Comm | 21.176 | 43.244 | 101.01 | 438.7 | 13.08 Output | 0.02743 | 0.029243 | 0.030295 | 0.4 | 0.01 Modify | 0.093064 | 0.17662 | 0.25073 | 11.5 | 0.05 Other | | 16.31 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.12 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34058.8 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1089882 Ave neighs/atom = 126.144 Neighbor list builds = 17524 Dangerous builds = 13127 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25383 0 -76496.347 0 -76496.347 -0.036323823 152167.44 25400 0 -76496.347 0 -76496.347 -0.0015630761 152167.43 25500 0 -76496.347 0 -76496.347 0.021689276 152167.43 25600 0 -76496.347 0 -76496.347 -0.44643402 152167.46 25700 0 -76496.347 0 -76496.347 -0.0083166381 152167.43 25800 0 -76496.347 0 -76496.347 0.023516644 152167.43 25900 0 -76496.347 0 -76496.347 -0.0013854002 152167.43 26000 0 -76496.347 0 -76496.347 0.045379019 152167.43 26100 0 -76496.347 0 -76496.347 0.0034051689 152167.44 26200 0 -76496.347 0 -76496.347 0.046986695 152167.43 26300 0 -76496.347 0 -76496.347 -0.17877265 152167.45 26400 0 -76496.347 0 -76496.347 -0.042916756 152167.44 26500 0 -76496.347 0 -76496.347 -0.17092973 152167.45 26600 0 -76496.347 0 -76496.347 0.17685904 152167.43 26700 0 -76496.347 0 -76496.347 0.0008851856 152167.44 26800 0 -76496.347 0 -76496.347 -0.021592377 152167.44 26900 0 -76496.347 0 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|%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 288.11 | 311.18 | 161.2 | 71.09 Neigh | 20.335 | 44.014 | 52.206 | 165.1 | 10.86 Comm | 26.515 | 52.806 | 122.27 | 477.5 | 13.03 Output | 0.034819 | 0.036252 | 0.038893 | 0.4 | 0.01 Modify | 0.10834 | 0.21053 | 0.29415 | 12.7 | 0.05 Other | | 20.08 | | | 4.96 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.62 ave 2940 max 1590 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39746 max 18154 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 24355 Dangerous builds = 19815 print "GAMMA: $a $b ${ener}" GAMMA: 1 38 -76496.3481063935 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 39*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 3.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-39y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.898 0 -76372.898 -327.89364 100 0 -76438.002 0 -76438.002 -180.68541 200 0 -76456.27 0 -76456.27 -1818.1497 300 0 -76475.027 0 -76475.027 -2357.4224 400 0 -76488.428 0 -76488.428 -3589.6523 500 0 -76492.424 0 -76492.424 -3498.4731 600 0 -76494.478 0 -76494.478 -2503.9097 700 0 -76496.275 0 -76496.275 -84.758475 800 0 -76496.367 0 -76496.367 632.94665 900 0 -76496.369 0 -76496.369 707.09593 1000 0 -76496.369 0 -76496.369 720.08304 1100 0 -76496.369 0 -76496.369 735.4991 1200 0 -76496.369 0 -76496.369 735.07559 1300 0 -76496.369 0 -76496.369 734.85583 1400 0 -76496.369 0 -76496.369 734.63712 1500 0 -76496.369 0 -76496.369 734.30112 1600 0 -76496.369 0 -76496.369 733.81291 1700 0 -76496.369 0 -76496.369 733.85606 1800 0 -76496.369 0 -76496.369 733.85954 1877 0 -76496.369 0 -76496.369 733.83354 Loop time of 14.8057 on 32 procs for 1877 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.8976744 -76496.3688793 -76496.3688793 Force two-norm initial, final = 36.7076 8.50442e-05 Force max component initial, final = 3.71591 2.18034e-05 Final line search alpha, max atom move = 1 2.18034e-05 Iterations, force evaluations = 1877 3373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.626 | 12.062 | 13.32 | 47.6 | 81.47 Neigh | 0.0050168 | 0.011131 | 0.013366 | 2.7 | 0.08 Comm | 1.0465 | 2.1414 | 5.0431 | 97.9 | 14.46 Output | 0.0017242 | 0.0017807 | 0.0019176 | 0.1 | 0.01 Modify | 0.0043631 | 0.0086587 | 0.013891 | 2.8 | 0.06 Other | | 0.5802 | | | 3.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2614.88 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.4 ave 39734 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090124 Ave neighs/atom = 126.172 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1877 0 -76496.369 0 -76496.369 733.83354 1878 0 -76496.369 0 -76496.369 733.83355 Loop time of 0.0264577 on 32 procs for 1 steps with 8640 atoms 52.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3688793 -76496.3688793 -76496.3688793 Force two-norm initial, final = 8.50442e-05 2.62652e-05 Force max component initial, final = 2.18034e-05 2.43221e-06 Final line search alpha, max atom move = 1 2.43221e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080881 | 0.01138 | 0.012916 | 1.5 | 43.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008502 | 0.0021805 | 0.004986 | 3.0 | 8.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 9.5665e-06 | 1.7166e-05 | 0.1 | 0.04 Other | | 0.01289 | | | 48.71 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39767 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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-0.0076338805 152161.76 22000 0 -76496.563 0 -76496.563 0.0013014108 152161.76 22100 0 -76496.563 0 -76496.563 0.0046261026 152161.76 22200 0 -76496.563 0 -76496.563 -0.0052587008 152161.76 22300 0 -76496.563 0 -76496.563 0.0014193056 152161.76 22400 0 -76496.563 0 -76496.563 8.182341e-06 152161.76 22500 0 -76496.563 0 -76496.563 -0.0014098578 152161.76 22600 0 -76496.563 0 -76496.563 0.0019402092 152161.76 22700 0 -76496.563 0 -76496.563 -0.00094549781 152161.76 22800 0 -76496.563 0 -76496.563 0.00026321051 152161.76 22900 0 -76496.563 0 -76496.563 0.0054207663 152161.76 23000 0 -76496.563 0 -76496.563 -0.011701253 152161.76 23100 0 -76496.563 0 -76496.563 0.0045228651 152161.76 23200 0 -76496.563 0 -76496.563 -0.01258299 152161.76 23300 0 -76496.563 0 -76496.563 0.0033890589 152161.76 23400 0 -76496.563 0 -76496.563 -0.0015516241 152161.76 23500 0 -76496.563 0 -76496.563 -0.002411987 152161.76 23600 0 -76496.563 0 -76496.563 0.0067742563 152161.76 23700 0 -76496.563 0 -76496.563 -0.0053109131 152161.76 23800 0 -76496.563 0 -76496.563 0.0027247297 152161.76 23900 0 -76496.563 0 -76496.563 -0.0023982048 152161.76 24000 0 -76496.563 0 -76496.563 0.002122203 152161.76 24057 0 -76496.563 0 -76496.563 8.2737695e-05 152161.76 Loop time of 207.047 on 32 procs for 22179 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3688793 -76496.5625647 -76496.5625647 Force two-norm initial, final = 337.523 9.76836e-05 Force max component initial, final = 319.077 6.97564e-05 Final line search alpha, max atom move = 1 6.97564e-05 Iterations, force evaluations = 22179 44358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.35 | 159.44 | 175.24 | 155.4 | 77.01 Neigh | 3.4369 | 7.448 | 8.8116 | 68.1 | 3.60 Comm | 13.292 | 28.418 | 67.711 | 361.8 | 13.73 Output | 0.021725 | 0.021979 | 0.023445 | 0.2 | 0.01 Modify | 0.068199 | 0.10374 | 0.15182 | 7.4 | 0.05 Other | | 11.62 | | | 5.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39762 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 4118 Dangerous builds = 2621 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24057 0 -76496.563 0 -76496.563 8.2737695e-05 152161.76 24058 0 -76496.563 0 -76496.563 -0.00019253803 152161.76 Loop time of 0.0266581 on 32 procs for 1 steps with 8640 atoms 53.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5625647 -76496.5625647 -76496.5625647 Force two-norm initial, final = 9.76506e-05 5.32963e-05 Force max component initial, final = 6.97154e-05 2.72543e-05 Final line search alpha, max atom move = 1 2.72543e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081038 | 0.011428 | 0.012999 | 1.5 | 42.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008049 | 0.0021821 | 0.0050151 | 3.0 | 8.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.7172e-06 | 3.5286e-05 | 0.2 | 0.03 Other | | 0.01304 | | | 48.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39765 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 1 39 -76496.5625646647 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 40*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-40y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.933 0 -76374.933 -436.06115 100 0 -76438.166 0 -76438.166 -206.20752 200 0 -76459.373 0 -76459.373 -2182.1012 300 0 -76478.636 0 -76478.636 -2611.1248 400 0 -76489.619 0 -76489.619 -3814.4067 500 0 -76493.464 0 -76493.464 -3221.2342 600 0 -76496.27 0 -76496.27 -673.60516 700 0 -76496.518 0 -76496.518 498.4725 800 0 -76496.523 0 -76496.523 684.29736 900 0 -76496.523 0 -76496.523 722.27003 1000 0 -76496.523 0 -76496.523 730.18564 1100 0 -76496.523 0 -76496.523 730.31541 1200 0 -76496.523 0 -76496.523 730.15727 1266 0 -76496.523 0 -76496.523 730.20025 Loop time of 9.4441 on 32 procs for 1266 steps with 8640 atoms 77.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.933339 -76496.5232045 -76496.5232045 Force two-norm initial, final = 33.829 9.88725e-05 Force max component initial, final = 3.71591 1.36784e-05 Final line search alpha, max atom move = 1 1.36784e-05 Iterations, force evaluations = 1266 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3603 | 7.5144 | 8.3408 | 37.6 | 79.57 Neigh | 0.0041661 | 0.0091761 | 0.010989 | 2.4 | 0.10 Comm | 0.7131 | 1.4036 | 3.1418 | 73.4 | 14.86 Output | 0.0011585 | 0.0011971 | 0.0012796 | 0.1 | 0.01 Modify | 0.0030534 | 0.0052395 | 0.0082448 | 1.9 | 0.06 Other | | 0.5105 | | | 5.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2621.38 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.7 ave 39701 max 18002 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090197 Ave neighs/atom = 126.18 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1266 0 -76496.523 0 -76496.523 730.20025 1267 0 -76496.523 0 -76496.523 730.20078 Loop time of 0.0263149 on 32 procs for 1 steps with 8640 atoms 57.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5232045 -76496.5232045 -76496.5232045 Force two-norm initial, final = 9.88725e-05 5.31118e-05 Force max component initial, final = 1.36784e-05 7.10608e-06 Final line search alpha, max atom move = 1 7.10608e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080981 | 0.011426 | 0.013158 | 1.5 | 43.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011315 | 0.0026136 | 0.005235 | 2.6 | 9.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 7.7635e-06 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01227 | | | 46.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39767 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1267 0 -76496.523 0 -76496.523 730.20078 152119.73 1300 0 -76496.714 0 -76496.714 13.190066 152159.63 1400 0 -76496.714 0 -76496.714 -0.75357145 152160.5 1500 0 -76496.715 0 -76496.715 -3.3973486 152160.56 1600 0 -76496.715 0 -76496.715 -0.20097126 152160.31 1700 0 -76496.715 0 -76496.715 -18.408663 152161.43 1800 0 -76496.715 0 -76496.715 0.017859746 152160.41 1900 0 -76496.715 0 -76496.715 1.7060702 152160.37 2000 0 -76496.715 0 -76496.715 -3.0168312 152160.63 2100 0 -76496.715 0 -76496.715 0.2589835 152160.51 2200 0 -76496.715 0 -76496.715 2.8946566 152160.42 2300 0 -76496.715 0 -76496.715 -0.11195884 152160.57 2400 0 -76496.715 0 -76496.715 0.42978219 152160.76 2500 0 -76496.715 0 -76496.715 0.00044820512 152160.75 2600 0 -76496.715 0 -76496.715 -0.22680313 152160.78 2700 0 -76496.715 0 -76496.715 0.026922308 152160.77 2800 0 -76496.715 0 -76496.715 -0.10190543 152160.78 2900 0 -76496.715 0 -76496.715 2.2208703 152160.66 3000 0 -76496.715 0 -76496.715 -0.042996076 152160.82 3100 0 -76496.715 0 -76496.715 -0.001506599 152160.81 3200 0 -76496.715 0 -76496.715 -0.13919429 152160.82 3300 0 -76496.715 0 -76496.715 0.043021725 152160.81 3400 0 -76496.715 0 -76496.715 0.0089792625 152160.81 3500 0 -76496.715 0 -76496.715 0.45789457 152160.78 3600 0 -76496.715 0 -76496.715 9.730006 152160.31 3700 0 -76496.715 0 -76496.715 0.020759602 152160.81 3800 0 -76496.715 0 -76496.715 0.33269541 152160.79 3900 0 -76496.715 0 -76496.715 0.50824437 152160.8 4000 0 -76496.715 0 -76496.715 -0.11749552 152160.82 4100 0 -76496.715 0 -76496.715 -0.15263119 152160.84 4200 0 -76496.715 0 -76496.715 1.0814054 152160.76 4300 0 -76496.715 0 -76496.715 0.068818427 152160.82 4400 0 -76496.715 0 -76496.715 -0.14111444 152160.83 4500 0 -76496.715 0 -76496.715 0.0081285963 152160.82 4600 0 -76496.715 0 -76496.715 0.11286658 152160.82 4700 0 -76496.715 0 -76496.715 0.034913992 152160.82 4800 0 -76496.715 0 -76496.715 1.6596901 152160.76 4900 0 -76496.715 0 -76496.715 0.64574234 152160.81 5000 0 -76496.715 0 -76496.715 -1.75051 152160.94 5100 0 -76496.715 0 -76496.715 0.14319862 152160.83 5200 0 -76496.715 0 -76496.715 0.26148861 152160.83 5300 0 -76496.715 0 -76496.715 0.072093914 152160.84 5400 0 -76496.715 0 -76496.715 -0.026156553 152160.85 5500 0 -76496.715 0 -76496.715 -0.032722169 152160.84 5600 0 -76496.715 0 -76496.715 0.18911506 152160.83 5700 0 -76496.715 0 -76496.715 -0.010727464 152160.84 5800 0 -76496.715 0 -76496.715 0.0030852541 152160.84 5900 0 -76496.715 0 -76496.715 0.012188689 152160.84 6000 0 -76496.715 0 -76496.715 -0.19939932 152160.85 6100 0 -76496.715 0 -76496.715 0.074863445 152160.84 6200 0 -76496.715 0 -76496.715 -0.0034460968 152160.84 6300 0 -76496.715 0 -76496.715 0.026990058 152160.84 6400 0 -76496.715 0 -76496.715 0.0007688388 152160.85 6500 0 -76496.715 0 -76496.715 0.0043186844 152160.84 6600 0 -76496.715 0 -76496.715 0.016963812 152160.84 6700 0 -76496.715 0 -76496.715 -0.066769339 152160.85 6800 0 -76496.715 0 -76496.715 0.018566981 152160.84 6900 0 -76496.715 0 -76496.715 -0.0041961572 152160.84 7000 0 -76496.715 0 -76496.715 0.0041485542 152160.84 7100 0 -76496.715 0 -76496.715 0.12654451 152160.84 7200 0 -76496.715 0 -76496.715 0.064831827 152160.84 7300 0 -76496.715 0 -76496.715 0.10216603 152160.84 7400 0 -76496.715 0 -76496.715 -0.0012740918 152160.84 7500 0 -76496.715 0 -76496.715 0.0093624031 152160.84 7600 0 -76496.715 0 -76496.715 -0.12402733 152160.85 7700 0 -76496.715 0 -76496.715 0.00097719254 152160.84 7800 0 -76496.715 0 -76496.715 -0.0088902176 152160.84 7900 0 -76496.715 0 -76496.715 0.076537968 152160.84 8000 0 -76496.715 0 -76496.715 -0.0068462768 152160.84 8100 0 -76496.715 0 -76496.715 0.18111698 152160.83 8200 0 -76496.715 0 -76496.715 0.3913028 152160.82 8300 0 -76496.715 0 -76496.715 -0.024042674 152160.84 8400 0 -76496.715 0 -76496.715 -0.00056351801 152160.84 8500 0 -76496.715 0 -76496.715 0.074067855 152160.84 8600 0 -76496.715 0 -76496.715 -0.16919506 152160.85 8700 0 -76496.715 0 -76496.715 -0.015881281 152160.84 8800 0 -76496.715 0 -76496.715 -0.012931886 152160.84 8900 0 -76496.715 0 -76496.715 0.019197873 152160.84 9000 0 -76496.715 0 -76496.715 -0.015539306 152160.84 9100 0 -76496.715 0 -76496.715 0.047029228 152160.84 9200 0 -76496.715 0 -76496.715 0.10859826 152160.84 9300 0 -76496.715 0 -76496.715 0.075171105 152160.84 9400 0 -76496.715 0 -76496.715 -0.0073347029 152160.84 9500 0 -76496.715 0 -76496.715 -0.041961962 152160.85 9600 0 -76496.715 0 -76496.715 0.0045405427 152160.84 9700 0 -76496.715 0 -76496.715 0.0050300646 152160.84 9800 0 -76496.715 0 -76496.715 0.084593678 152160.84 9900 0 -76496.715 0 -76496.715 0.012977706 152160.84 10000 0 -76496.715 0 -76496.715 0.12095078 152160.84 10100 0 -76496.715 0 -76496.715 0.10876213 152160.84 10200 0 -76496.715 0 -76496.715 -0.0030937032 152160.84 10300 0 -76496.715 0 -76496.715 -0.028133209 152160.85 10400 0 -76496.715 0 -76496.715 -0.073531728 152160.85 10500 0 -76496.715 0 -76496.715 -0.0089892223 152160.84 10600 0 -76496.715 0 -76496.715 0.0050958041 152160.84 10700 0 -76496.715 0 -76496.715 -0.12312526 152160.85 10800 0 -76496.715 0 -76496.715 -0.017461733 152160.84 10900 0 -76496.715 0 -76496.715 -0.058262899 152160.85 11000 0 -76496.715 0 -76496.715 0.080864878 152160.84 11100 0 -76496.715 0 -76496.715 -0.063436988 152160.85 11200 0 -76496.715 0 -76496.715 0.028218274 152160.84 11300 0 -76496.715 0 -76496.715 -0.0041180883 152160.84 11400 0 -76496.715 0 -76496.715 -0.0012027162 152160.84 11500 0 -76496.715 0 -76496.715 -0.16522711 152160.85 11600 0 -76496.715 0 -76496.715 0.0011324373 152160.84 11700 0 -76496.715 0 -76496.715 0.25449229 152160.83 11800 0 -76496.715 0 -76496.715 0.014237042 152160.84 11900 0 -76496.715 0 -76496.715 -0.022799622 152160.85 12000 0 -76496.715 0 -76496.715 0.019618252 152160.84 12100 0 -76496.715 0 -76496.715 0.02983959 152160.84 12200 0 -76496.715 0 -76496.715 0.0063454547 152160.84 12300 0 -76496.715 0 -76496.715 -0.0094192733 152160.84 12400 0 -76496.715 0 -76496.715 -0.011199353 152160.84 12500 0 -76496.715 0 -76496.715 0.025955316 152160.84 12600 0 -76496.715 0 -76496.715 0.021938937 152160.84 12700 0 -76496.715 0 -76496.715 0.052284545 152160.85 12800 0 -76496.715 0 -76496.715 -0.0078871591 152160.85 12900 0 -76496.715 0 -76496.715 -0.16758688 152160.86 13000 0 -76496.715 0 -76496.715 0.047575423 152160.85 13100 0 -76496.715 0 -76496.715 0.17288572 152160.84 13200 0 -76496.715 0 -76496.715 0.00040333401 152160.85 13300 0 -76496.715 0 -76496.715 -0.004261156 152160.85 13400 0 -76496.715 0 -76496.715 -0.0018408601 152160.85 13500 0 -76496.715 0 -76496.715 -0.0044617826 152160.85 13600 0 -76496.715 0 -76496.715 0.0069839543 152160.85 13700 0 -76496.715 0 -76496.715 -0.0016158545 152160.85 13800 0 -76496.715 0 -76496.715 0.0032348198 152160.85 13900 0 -76496.715 0 -76496.715 0.0063057567 152160.85 14000 0 -76496.715 0 -76496.715 -0.0044950223 152160.85 14100 0 -76496.715 0 -76496.715 -0.00053563726 152160.85 14200 0 -76496.715 0 -76496.715 0.065367285 152160.85 14300 0 -76496.715 0 -76496.715 -0.042254194 152160.85 14400 0 -76496.715 0 -76496.715 -0.011006771 152160.85 14500 0 -76496.715 0 -76496.715 0.016307087 152160.85 14600 0 -76496.715 0 -76496.715 -0.01392938 152160.85 14700 0 -76496.715 0 -76496.715 0.00046834759 152160.85 14800 0 -76496.715 0 -76496.715 -0.036137969 152160.85 14900 0 -76496.715 0 -76496.715 -0.0032646489 152160.85 15000 0 -76496.715 0 -76496.715 0.0066765076 152160.85 15100 0 -76496.715 0 -76496.715 -8.0553883e-05 152160.85 15200 0 -76496.715 0 -76496.715 -0.037922782 152160.85 15300 0 -76496.715 0 -76496.715 0.046918622 152160.85 15400 0 -76496.715 0 -76496.715 -0.0098484287 152160.85 15500 0 -76496.715 0 -76496.715 0.0047202352 152160.85 15600 0 -76496.715 0 -76496.715 -0.017527121 152160.85 15700 0 -76496.715 0 -76496.715 0.035161646 152160.85 15800 0 -76496.715 0 -76496.715 -0.029098857 152160.85 15900 0 -76496.715 0 -76496.715 0.31459758 152160.83 16000 0 -76496.715 0 -76496.715 -0.026121904 152160.85 16100 0 -76496.715 0 -76496.715 0.04574202 152160.85 16200 0 -76496.715 0 -76496.715 -0.012753474 152160.85 16300 0 -76496.715 0 -76496.715 0.0053545458 152160.85 16400 0 -76496.715 0 -76496.715 0.13302561 152160.84 16500 0 -76496.715 0 -76496.715 0.080069278 152160.84 16600 0 -76496.715 0 -76496.715 -0.0044134514 152160.85 16700 0 -76496.715 0 -76496.715 -0.058488986 152160.85 16800 0 -76496.715 0 -76496.715 0.049044734 152160.85 16900 0 -76496.715 0 -76496.715 -0.02858764 152160.85 17000 0 -76496.715 0 -76496.715 -0.055446384 152160.85 17100 0 -76496.715 0 -76496.715 -0.02308849 152160.85 17200 0 -76496.715 0 -76496.715 0.0016700243 152160.85 17300 0 -76496.715 0 -76496.715 -0.023447227 152160.85 17400 0 -76496.715 0 -76496.715 -0.00053591659 152160.85 17500 0 -76496.715 0 -76496.715 -0.11110327 152160.85 17600 0 -76496.715 0 -76496.715 0.0015471862 152160.85 17700 0 -76496.715 0 -76496.715 -0.00068492089 152160.85 17800 0 -76496.715 0 -76496.715 -0.0096092527 152160.85 17900 0 -76496.715 0 -76496.715 -0.080375831 152160.85 18000 0 -76496.715 0 -76496.715 -0.28079285 152160.86 18100 0 -76496.715 0 -76496.715 0.0015421932 152160.85 18200 0 -76496.715 0 -76496.715 0.0266287 152160.85 18300 0 -76496.715 0 -76496.715 -0.00024312843 152160.85 18400 0 -76496.715 0 -76496.715 -0.00086345854 152160.85 18500 0 -76496.715 0 -76496.715 -0.060291517 152160.85 18600 0 -76496.715 0 -76496.715 -0.00077552862 152160.85 18700 0 -76496.715 0 -76496.715 0.017571589 152160.85 18800 0 -76496.715 0 -76496.715 0.015149766 152160.85 18900 0 -76496.715 0 -76496.715 -0.46400427 152160.87 19000 0 -76496.715 0 -76496.715 0.031669541 152160.84 19100 0 -76496.715 0 -76496.715 -0.00067787955 152160.85 19200 0 -76496.715 0 -76496.715 -0.044202786 152160.85 19300 0 -76496.715 0 -76496.715 -0.0098925577 152160.85 19400 0 -76496.715 0 -76496.715 -0.022251462 152160.85 19500 0 -76496.715 0 -76496.715 0.0055236625 152160.85 19600 0 -76496.715 0 -76496.715 0.0041330217 152160.85 19700 0 -76496.715 0 -76496.715 -0.20233009 152160.86 19800 0 -76496.715 0 -76496.715 -0.13932539 152160.85 19900 0 -76496.715 0 -76496.715 -0.023366482 152160.85 20000 0 -76496.715 0 -76496.715 -0.0010450545 152160.85 20100 0 -76496.715 0 -76496.715 0.0036669896 152160.85 20200 0 -76496.715 0 -76496.715 -0.0052843763 152160.85 20250 0 -76496.715 0 -76496.715 -0.0001798389 152160.85 Loop time of 252.107 on 32 procs for 18983 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5232045 -76496.7152429 -76496.7152429 Force two-norm initial, final = 336.003 9.63933e-05 Force max component initial, final = 317.616 2.85063e-05 Final line search alpha, max atom move = 1 2.85063e-05 Iterations, force evaluations = 18983 51189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.42 | 185.93 | 201.94 | 146.4 | 73.75 Neigh | 8.8788 | 19.291 | 22.861 | 110.1 | 7.65 Comm | 16.474 | 33.865 | 80.064 | 388.4 | 13.43 Output | 0.018529 | 0.018842 | 0.020226 | 0.2 | 0.01 Modify | 0.084177 | 0.12596 | 0.19017 | 8.7 | 0.05 Other | | 12.87 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39773 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090511 Ave neighs/atom = 126.217 Neighbor list builds = 10644 Dangerous builds = 7353 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20250 0 -76496.715 0 -76496.715 -0.0001798389 152160.85 20300 0 -76496.715 0 -76496.715 0.19465062 152160.84 20400 0 -76496.715 0 -76496.715 0.0063981258 152160.85 20500 0 -76496.715 0 -76496.715 0.0057246885 152160.85 20600 0 -76496.715 0 -76496.715 0.063237942 152160.84 20700 0 -76496.715 0 -76496.715 0.015170526 152160.85 20800 0 -76496.715 0 -76496.715 0.059122169 152160.84 20900 0 -76496.715 0 -76496.715 0.035379709 152160.84 20930 0 -76496.715 0 -76496.715 -9.8045068e-05 152160.85 Loop time of 7.39539 on 32 procs for 680 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7152429 -76496.7152429 -76496.7152429 Force two-norm initial, final = 9.64008e-05 9.17587e-05 Force max component initial, final = 2.85349e-05 4.23131e-05 Final line search alpha, max atom move = 1 4.23131e-05 Iterations, force evaluations = 680 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.194 | 5.4693 | 5.9535 | 26.7 | 73.96 Neigh | 0.19378 | 0.42048 | 0.49806 | 16.2 | 5.69 Comm | 0.47002 | 0.99704 | 2.413 | 68.2 | 13.48 Output | 0.0006628 | 0.00068388 | 0.00073791 | 0.1 | 0.01 Modify | 0.0021091 | 0.0038836 | 0.0065804 | 2.1 | 0.05 Other | | 0.504 | | | 6.82 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39773 max 18154 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090511 Ave neighs/atom = 126.217 Neighbor list builds = 232 Dangerous builds = 143 print "GAMMA: $a $b ${ener}" GAMMA: 1 40 -76496.7152429381 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 41*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-41y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.118 0 -76376.118 -465.30985 100 0 -76437.858 0 -76437.858 -275.19591 200 0 -76459.072 0 -76459.072 -2088.9212 300 0 -76477.17 0 -76477.17 -2397.9154 400 0 -76489.67 0 -76489.67 -3869.951 500 0 -76493.241 0 -76493.241 -3454.3243 600 0 -76496.306 0 -76496.306 -1012.9499 700 0 -76496.627 0 -76496.627 264.82958 800 0 -76496.64 0 -76496.64 570.44829 900 0 -76496.64 0 -76496.64 574.54403 1000 0 -76496.641 0 -76496.641 598.63965 1100 0 -76496.641 0 -76496.641 660.9216 1200 0 -76496.641 0 -76496.641 674.54225 1300 0 -76496.641 0 -76496.641 685.10473 1400 0 -76496.642 0 -76496.642 734.35379 1500 0 -76496.642 0 -76496.642 731.95701 1600 0 -76496.642 0 -76496.642 731.16716 1700 0 -76496.642 0 -76496.642 729.66484 1800 0 -76496.642 0 -76496.642 727.90921 1900 0 -76496.642 0 -76496.642 727.29991 2000 0 -76496.642 0 -76496.642 725.60247 2100 0 -76496.642 0 -76496.642 724.61677 2200 0 -76496.642 0 -76496.642 724.62379 2300 0 -76496.642 0 -76496.642 724.64214 2400 0 -76496.642 0 -76496.642 724.64583 2500 0 -76496.642 0 -76496.642 724.65895 2600 0 -76496.642 0 -76496.642 724.65744 2700 0 -76496.642 0 -76496.642 724.66311 2750 0 -76496.642 0 -76496.642 724.66719 Loop time of 38.8417 on 32 procs for 2750 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.117686 -76496.6415645 -76496.6415645 Force two-norm initial, final = 32.2288 9.34028e-05 Force max component initial, final = 3.71591 1.54233e-05 Final line search alpha, max atom move = 1 1.54233e-05 Iterations, force evaluations = 2750 8923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.692 | 31.883 | 35.309 | 77.3 | 82.08 Neigh | 0.0041459 | 0.0092149 | 0.010983 | 2.4 | 0.02 Comm | 2.5709 | 5.6299 | 13.72 | 163.2 | 14.49 Output | 0.0025623 | 0.0026459 | 0.0028684 | 0.1 | 0.01 Modify | 0.011859 | 0.021608 | 0.03674 | 4.4 | 0.06 Other | | 1.296 | | | 3.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2621.38 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.2 ave 39675 max 17823 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090181 Ave neighs/atom = 126.178 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2750 0 -76496.642 0 -76496.642 724.66719 2752 0 -76496.642 0 -76496.642 724.66714 Loop time of 0.0346378 on 32 procs for 2 steps with 8640 atoms 62.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.6415645 -76496.6415645 -76496.6415645 Force two-norm initial, final = 9.34028e-05 8.65496e-05 Force max component initial, final = 1.54233e-05 1.57167e-05 Final line search alpha, max atom move = 1 1.57167e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013093 | 0.018419 | 0.020639 | 1.9 | 53.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001436 | 0.003402 | 0.0081451 | 3.9 | 9.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 1.3068e-05 | 2.6464e-05 | 0.1 | 0.04 Other | | 0.0128 | | | 36.96 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39761 max 17980 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2752 0 -76496.642 0 -76496.642 724.66714 152119.73 2800 0 -76496.83 0 -76496.83 15.753179 152160.09 2900 0 -76496.83 0 -76496.83 9.4273233 152159.98 3000 0 -76496.83 0 -76496.83 0.027272253 152160.52 3100 0 -76496.831 0 -76496.831 0.228007 152160.57 3200 0 -76496.831 0 -76496.831 0.59399913 152160.51 3300 0 -76496.831 0 -76496.831 0.30777841 152160.5 3400 0 -76496.831 0 -76496.831 0.27538359 152160.55 3500 0 -76496.831 0 -76496.831 -0.83832074 152160.77 3600 0 -76496.831 0 -76496.831 -0.095943378 152160.64 3700 0 -76496.831 0 -76496.831 -0.092396138 152160.7 3800 0 -76496.831 0 -76496.831 3.6024427 152160.71 3900 0 -76496.831 0 -76496.831 1.2249535 152160.68 4000 0 -76496.831 0 -76496.831 0.60082825 152160.73 4100 0 -76496.831 0 -76496.831 -0.40970789 152160.79 4200 0 -76496.831 0 -76496.831 0.0056484311 152160.78 4300 0 -76496.831 0 -76496.831 1.3415757 152160.72 4400 0 -76496.831 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152161.14 31900 0 -76496.831 0 -76496.831 0.046001703 152161.13 32000 0 -76496.831 0 -76496.831 0.011572833 152161.14 32100 0 -76496.831 0 -76496.831 -0.055564307 152161.14 32200 0 -76496.831 0 -76496.831 0.0051884284 152161.14 32300 0 -76496.831 0 -76496.831 0.0038193012 152161.14 32400 0 -76496.831 0 -76496.831 0.031060543 152161.13 32500 0 -76496.831 0 -76496.831 -0.03913724 152161.14 32600 0 -76496.831 0 -76496.831 0.019118489 152161.13 32700 0 -76496.831 0 -76496.831 0.010919048 152161.14 32752 0 -76496.831 0 -76496.831 -0.020106626 152161.14 Loop time of 391.07 on 32 procs for 30000 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.6415645 -76496.8312633 -76496.8312633 Force two-norm initial, final = 334.149 0.00636062 Force max component initial, final = 315.753 0.00631787 Final line search alpha, max atom move = 1 0.00631787 Iterations, force evaluations = 30000 79508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.37 | 288.64 | 313.13 | 181.3 | 73.81 Neigh | 13.737 | 30.101 | 35.652 | 137.1 | 7.70 Comm | 25.637 | 52.425 | 125.63 | 485.7 | 13.41 Output | 0.029609 | 0.029995 | 0.032184 | 0.2 | 0.01 Modify | 0.13319 | 0.208 | 0.33011 | 12.0 | 0.05 Other | | 19.66 | | | 5.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39773 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 16588 Dangerous builds = 11374 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32752 0 -76496.831 0 -76496.831 -0.020106626 152161.14 32800 0 -76496.831 0 -76496.831 -0.00061663712 152161.14 32900 0 -76496.831 0 -76496.831 -0.0021814458 152161.14 33000 0 -76496.831 0 -76496.831 -0.00026422749 152161.14 33100 0 -76496.831 0 -76496.831 -0.36089002 152161.16 33200 0 -76496.831 0 -76496.831 -0.0047809055 152161.14 33300 0 -76496.831 0 -76496.831 0.057124786 152161.13 33400 0 -76496.831 0 -76496.831 0.056284838 152161.13 33500 0 -76496.831 0 -76496.831 -0.14513666 152161.14 33600 0 -76496.831 0 -76496.831 -0.17830983 152161.15 33700 0 -76496.831 0 -76496.831 -0.1447297 152161.14 33800 0 -76496.831 0 -76496.831 0.017470207 152161.13 33900 0 -76496.831 0 -76496.831 -0.023404642 152161.14 34000 0 -76496.831 0 -76496.831 0.13175737 152161.13 34100 0 -76496.831 0 -76496.831 -0.028643548 152161.14 34200 0 -76496.831 0 -76496.831 -0.0020542918 152161.14 34300 0 -76496.831 0 -76496.831 0.00863783 152161.14 34400 0 -76496.831 0 -76496.831 -0.015341215 152161.14 34500 0 -76496.831 0 -76496.831 0.03361393 152161.13 34600 0 -76496.831 0 -76496.831 0.0015662423 152161.14 34700 0 -76496.831 0 -76496.831 -0.031208974 152161.14 34800 0 -76496.831 0 -76496.831 0.014667717 152161.14 34900 0 -76496.831 0 -76496.831 0.038603057 152161.13 35000 0 -76496.831 0 -76496.831 0.0097211437 152161.14 35100 0 -76496.831 0 -76496.831 -0.028247107 152161.14 35200 0 -76496.831 0 -76496.831 -0.23376701 152161.15 35300 0 -76496.831 0 -76496.831 0.027056121 152161.13 35400 0 -76496.831 0 -76496.831 0.013457822 152161.14 35500 0 -76496.831 0 -76496.831 -0.009481667 152161.14 35600 0 -76496.831 0 -76496.831 0.0089908784 152161.14 35700 0 -76496.831 0 -76496.831 0.02171347 152161.13 35800 0 -76496.831 0 -76496.831 0.019039958 152161.13 35900 0 -76496.831 0 -76496.831 -0.026533011 152161.14 36000 0 -76496.831 0 -76496.831 0.016673123 152161.13 36100 0 -76496.831 0 -76496.831 -0.0039171488 152161.14 36200 0 -76496.831 0 -76496.831 -0.087100586 152161.14 36300 0 -76496.831 0 -76496.831 0.00010466919 152161.14 36400 0 -76496.831 0 -76496.831 -0.0025993115 152161.14 36500 0 -76496.831 0 -76496.831 -0.0065874404 152161.14 36600 0 -76496.831 0 -76496.831 0.0018331809 152161.14 36700 0 -76496.831 0 -76496.831 -0.001194291 152161.14 36800 0 -76496.831 0 -76496.831 0.016383252 152161.13 36900 0 -76496.831 0 -76496.831 -0.0021493009 152161.14 36901 0 -76496.831 0 -76496.831 -3.0609721e-05 152161.14 Loop time of 49.0382 on 32 procs for 4149 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8312633 -76496.8312635 -76496.8312635 Force two-norm initial, final = 0.00636687 9.68923e-05 Force max component initial, final = 0.00632419 9.61541e-06 Final line search alpha, max atom move = 1 9.61541e-06 Iterations, force evaluations = 4149 10128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.263 | 36.671 | 39.961 | 67.4 | 74.78 Neigh | 1.4476 | 3.172 | 3.757 | 44.5 | 6.47 Comm | 3.1701 | 6.6076 | 15.885 | 172.6 | 13.47 Output | 0.0040555 | 0.0041323 | 0.0043647 | 0.1 | 0.01 Modify | 0.015497 | 0.026354 | 0.042133 | 4.9 | 0.05 Other | | 2.557 | | | 5.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39773 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1748 Dangerous builds = 1127 print "GAMMA: $a $b ${ener}" GAMMA: 1 41 -76496.8312635254 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 42*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-42y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.753 0 -76376.753 -384.73693 100 0 -76437.378 0 -76437.378 -356.9893 200 0 -76457.691 0 -76457.691 -1830.3759 300 0 -76475.622 0 -76475.622 -2180.7934 400 0 -76489.391 0 -76489.391 -3845.2754 500 0 -76493.462 0 -76493.462 -3513.2741 600 0 -76496.568 0 -76496.568 -741.67244 700 0 -76496.703 0 -76496.703 107.28987 800 0 -76496.712 0 -76496.712 243.64397 900 0 -76496.716 0 -76496.716 334.09622 1000 0 -76496.722 0 -76496.722 638.89186 1100 0 -76496.722 0 -76496.722 643.562 1200 0 -76496.723 0 -76496.723 751.41187 1300 0 -76496.723 0 -76496.723 745.34582 1400 0 -76496.723 0 -76496.723 738.7052 1500 0 -76496.723 0 -76496.723 729.45912 1600 0 -76496.723 0 -76496.723 728.61097 1700 0 -76496.723 0 -76496.723 717.64457 1800 0 -76496.723 0 -76496.723 718.512 1900 0 -76496.723 0 -76496.723 719.58778 2000 0 -76496.723 0 -76496.723 719.8314 2100 0 -76496.723 0 -76496.723 720.47695 2200 0 -76496.723 0 -76496.723 720.81368 2300 0 -76496.723 0 -76496.723 721.12921 2371 0 -76496.723 0 -76496.723 721.20246 Loop time of 32.908 on 32 procs for 2371 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.7532131 -76496.7227004 -76496.7227004 Force two-norm initial, final = 30.9106 8.90488e-05 Force max component initial, final = 3.71591 1.50417e-05 Final line search alpha, max atom move = 1 1.50417e-05 Iterations, force evaluations = 2371 7536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 26.9 | 29.84 | 71.5 | 81.74 Neigh | 0.0041571 | 0.0092178 | 0.010979 | 2.4 | 0.03 Comm | 2.1814 | 4.8168 | 11.662 | 149.4 | 14.64 Output | 0.002213 | 0.0022735 | 0.0024059 | 0.1 | 0.01 Modify | 0.010026 | 0.018702 | 0.031661 | 4.2 | 0.06 Other | | 1.161 | | | 3.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2627.75 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34062.9 ave 39665 max 17823 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090013 Ave neighs/atom = 126.159 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2371 0 -76496.723 0 -76496.723 721.20246 2373 0 -76496.723 0 -76496.723 721.20163 Loop time of 0.034395 on 32 procs for 2 steps with 8640 atoms 63.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7227004 -76496.7227004 -76496.7227004 Force two-norm initial, final = 8.90488e-05 8.78088e-05 Force max component initial, final = 1.50417e-05 1.92983e-05 Final line search alpha, max atom move = 1 1.92983e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013232 | 0.01858 | 0.020803 | 1.9 | 54.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014427 | 0.0033843 | 0.0081828 | 3.9 | 9.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.2822e-05 | 2.2173e-05 | 0.1 | 0.04 Other | | 0.01242 | | | 36.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39762 max 17980 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2373 0 -76496.723 0 -76496.723 721.20163 152119.73 2400 0 -76496.908 0 -76496.908 -13.003875 152161.15 2500 0 -76496.909 0 -76496.909 -4.0574486 152160.28 2600 0 -76496.91 0 -76496.91 -4.0823177 152160.57 2700 0 -76496.91 0 -76496.91 0.11909677 152160.39 2800 0 -76496.91 0 -76496.91 0.058194487 152160.39 2900 0 -76496.91 0 -76496.91 -0.073320551 152160.43 3000 0 -76496.91 0 -76496.91 -3.8836274 152160.65 3100 0 -76496.91 0 -76496.91 0.86576644 152160.44 3200 0 -76496.91 0 -76496.91 -0.083437213 152160.48 3300 0 -76496.91 0 -76496.91 0.14267063 152160.5 3400 0 -76496.91 0 -76496.91 -1.0547954 152160.6 3500 0 -76496.91 0 -76496.91 0.050787426 152160.59 3600 0 -76496.91 0 -76496.91 -1.6560077 152160.72 3700 0 -76496.91 0 -76496.91 -0.79347351 152160.69 3800 0 -76496.91 0 -76496.91 -4.9364687 152161.03 3900 0 -76496.91 0 -76496.91 0.0049236077 152160.72 4000 0 -76496.91 0 -76496.91 0.092996864 152160.72 4100 0 -76496.91 0 -76496.91 -0.02308405 152160.81 4200 0 -76496.91 0 -76496.91 0.37701288 152160.8 4300 0 -76496.91 0 -76496.91 0.65670752 152160.77 4400 0 -76496.91 0 -76496.91 0.040688619 152160.82 4500 0 -76496.91 0 -76496.91 -0.27467446 152160.84 4600 0 -76496.91 0 -76496.91 0.02525522 152160.82 4700 0 -76496.91 0 -76496.91 0.0049685804 152160.83 4800 0 -76496.91 0 -76496.91 0.58918812 152160.8 4900 0 -76496.91 0 -76496.91 0.10871992 152160.84 5000 0 -76496.91 0 -76496.91 -0.010597679 152160.85 5100 0 -76496.91 0 -76496.91 -0.11737966 152160.85 5200 0 -76496.91 0 -76496.91 -0.029702441 152160.85 5300 0 -76496.91 0 -76496.91 -0.011472012 152160.85 5400 0 -76496.91 0 -76496.91 -0.04364514 152160.85 5500 0 -76496.91 0 -76496.91 0.23689009 152160.83 5600 0 -76496.91 0 -76496.91 0.51109364 152160.82 5700 0 -76496.91 0 -76496.91 1.4616099 152160.77 5800 0 -76496.91 0 -76496.91 -0.65021956 152160.89 5900 0 -76496.91 0 -76496.91 -0.3456946 152160.88 6000 0 -76496.91 0 -76496.91 -0.338836 152160.88 6100 0 -76496.91 0 -76496.91 -0.24630763 152160.87 6200 0 -76496.91 0 -76496.91 -0.26238184 152160.88 6300 0 -76496.91 0 -76496.91 -0.044261547 152160.86 6400 0 -76496.91 0 -76496.91 0.29383851 152160.85 6500 0 -76496.91 0 -76496.91 0.15461354 152160.86 6600 0 -76496.91 0 -76496.91 -0.36731258 152160.89 6700 0 -76496.91 0 -76496.91 0.55433248 152160.84 6800 0 -76496.91 0 -76496.91 -0.029238825 152160.88 6900 0 -76496.91 0 -76496.91 0.1551785 152160.87 7000 0 -76496.91 0 -76496.91 0.021115647 152160.88 7100 0 -76496.91 0 -76496.91 0.22556255 152160.86 7200 0 -76496.91 0 -76496.91 0.41119244 152160.85 7300 0 -76496.91 0 -76496.91 0.0067810045 152160.88 7400 0 -76496.91 0 -76496.91 0.025028117 152160.88 7500 0 -76496.91 0 -76496.91 0.025849493 152160.88 7600 0 -76496.91 0 -76496.91 0.0029570884 152160.88 7700 0 -76496.91 0 -76496.91 -0.029554262 152160.89 7800 0 -76496.91 0 -76496.91 0.097560661 152160.87 7900 0 -76496.91 0 -76496.91 0.0073209453 152160.89 8000 0 -76496.91 0 -76496.91 0.018902289 152160.88 8100 0 -76496.91 0 -76496.91 0.036373226 152160.88 8200 0 -76496.91 0 -76496.91 0.15135541 152160.88 8300 0 -76496.91 0 -76496.91 -0.035439897 152160.9 8400 0 -76496.91 0 -76496.91 -0.28087966 152160.9 8500 0 -76496.91 0 -76496.91 -0.12917182 152160.89 8600 0 -76496.91 0 -76496.91 2.9671627 152160.73 8700 0 -76496.91 0 -76496.91 0.0026832697 152160.92 8800 0 -76496.91 0 -76496.91 0.31504523 152160.9 8900 0 -76496.91 0 -76496.91 -0.020551964 152160.92 9000 0 -76496.91 0 -76496.91 -0.017107101 152160.92 9100 0 -76496.91 0 -76496.91 0.13990777 152160.91 9200 0 -76496.91 0 -76496.91 -0.012963131 152160.92 9300 0 -76496.91 0 -76496.91 -0.4534801 152160.94 9400 0 -76496.91 0 -76496.91 -0.01702837 152160.92 9500 0 -76496.91 0 -76496.91 0.014698943 152160.92 9600 0 -76496.91 0 -76496.91 0.010656095 152160.92 9700 0 -76496.91 0 -76496.91 0.061857752 152160.92 9800 0 -76496.91 0 -76496.91 -0.0071350578 152160.92 9900 0 -76496.91 0 -76496.91 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-76496.91 0 -76496.91 0.0042369607 152160.9 25200 0 -76496.91 0 -76496.91 0.06400062 152160.9 25300 0 -76496.91 0 -76496.91 0.0021997442 152160.9 25400 0 -76496.91 0 -76496.91 0.0071657089 152160.9 25500 0 -76496.91 0 -76496.91 -0.018613779 152160.9 25600 0 -76496.91 0 -76496.91 -0.003415217 152160.9 25700 0 -76496.91 0 -76496.91 -0.00082221237 152160.9 25800 0 -76496.91 0 -76496.91 0.456825 152160.88 25900 0 -76496.91 0 -76496.91 -0.098554281 152160.91 25939 0 -76496.91 0 -76496.91 -3.8935033e-05 152160.9 Loop time of 318.001 on 32 procs for 23566 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7227004 -76496.9101662 -76496.9101662 Force two-norm initial, final = 332.289 9.42025e-05 Force max component initial, final = 314.04 2.3828e-05 Final line search alpha, max atom move = 1 2.3828e-05 Iterations, force evaluations = 23566 64567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.5 | 234.01 | 254.09 | 161.7 | 73.59 Neigh | 11.483 | 25.158 | 29.801 | 125.4 | 7.91 Comm | 20.687 | 42.67 | 101.81 | 434.8 | 13.42 Output | 0.023166 | 0.023397 | 0.025168 | 0.2 | 0.01 Modify | 0.098202 | 0.15693 | 0.23154 | 10.3 | 0.05 Other | | 15.98 | | | 5.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39773 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 13866 Dangerous builds = 9563 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25939 0 -76496.91 0 -76496.91 -3.8935033e-05 152160.9 26000 0 -76496.91 0 -76496.91 0.0044861114 152160.9 26100 0 -76496.91 0 -76496.91 -0.00070846914 152160.9 26139 0 -76496.91 0 -76496.91 -0.00017793712 152160.9 Loop time of 2.13173 on 32 procs for 200 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.9101662 -76496.9101662 -76496.9101662 Force two-norm initial, final = 9.42065e-05 9.39753e-05 Force max component initial, final = 2.38246e-05 3.70035e-05 Final line search alpha, max atom move = 1 3.70035e-05 Iterations, force evaluations = 200 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.6132 | 1.7646 | 15.5 | 75.68 Neigh | 0.03472 | 0.076124 | 0.090286 | 6.9 | 3.57 Comm | 0.1332 | 0.28325 | 0.69924 | 37.4 | 13.29 Output | 0.00017595 | 0.00018805 | 0.00020623 | 0.0 | 0.01 Modify | 0.0007484 | 0.0012292 | 0.0019426 | 1.1 | 0.06 Other | | 0.1577 | | | 7.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39773 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 42 Dangerous builds = 25 print "GAMMA: $a $b ${ener}" GAMMA: 1 42 -76496.9101662397 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 43*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-43y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.739 0 -76376.739 -333.20005 100 0 -76438.829 0 -76438.829 -365.68967 200 0 -76463.128 0 -76463.128 -2549.0397 300 0 -76477.724 0 -76477.724 -2240.365 400 0 -76490.615 0 -76490.615 -4054.5506 500 0 -76495.263 0 -76495.263 -2702.7347 600 0 -76496.664 0 -76496.664 -605.00929 700 0 -76496.721 0 -76496.721 -219.58488 800 0 -76496.763 0 -76496.763 443.01913 900 0 -76496.764 0 -76496.764 465.64486 1000 0 -76496.765 0 -76496.765 513.69491 1100 0 -76496.765 0 -76496.765 533.29235 1200 0 -76496.766 0 -76496.766 610.62748 1300 0 -76496.766 0 -76496.766 624.12489 1400 0 -76496.767 0 -76496.767 644.65135 1500 0 -76496.767 0 -76496.767 664.99425 1600 0 -76496.767 0 -76496.767 671.5715 1700 0 -76496.767 0 -76496.767 694.80043 1800 0 -76496.767 0 -76496.767 697.29897 1900 0 -76496.767 0 -76496.767 703.58144 2000 0 -76496.767 0 -76496.767 705.39738 2100 0 -76496.767 0 -76496.767 706.77073 2200 0 -76496.767 0 -76496.767 710.25197 2300 0 -76496.767 0 -76496.767 711.23149 2400 0 -76496.767 0 -76496.767 713.73804 2500 0 -76496.767 0 -76496.767 714.17437 2600 0 -76496.767 0 -76496.767 715.32457 2700 0 -76496.767 0 -76496.767 716.02356 2800 0 -76496.767 0 -76496.767 717.97247 2900 0 -76496.767 0 -76496.767 717.82973 3000 0 -76496.767 0 -76496.767 717.70273 3028 0 -76496.767 0 -76496.767 717.72702 Loop time of 46.0055 on 32 procs for 3028 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.7393413 -76496.7668632 -76496.7668632 Force two-norm initial, final = 30.1832 9.69433e-05 Force max component initial, final = 3.71591 1.96616e-05 Final line search alpha, max atom move = 1 1.96616e-05 Iterations, force evaluations = 3028 10579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.877 | 37.8 | 41.986 | 84.3 | 82.16 Neigh | 0.0049727 | 0.011055 | 0.013176 | 2.7 | 0.02 Comm | 2.9663 | 6.6701 | 16.237 | 176.6 | 14.50 Output | 0.0029027 | 0.0030067 | 0.0032036 | 0.1 | 0.01 Modify | 0.014004 | 0.02576 | 0.043627 | 5.0 | 0.06 Other | | 1.496 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2618.62 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.3 ave 39702 max 17823 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090219 Ave neighs/atom = 126.183 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3028 0 -76496.767 0 -76496.767 717.72702 3029 0 -76496.767 0 -76496.767 717.72709 Loop time of 0.0269883 on 32 procs for 1 steps with 8640 atoms 48.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7668632 -76496.7668632 -76496.7668632 Force two-norm initial, final = 9.69433e-05 8.67216e-05 Force max component initial, final = 1.96616e-05 2.19006e-05 Final line search alpha, max atom move = 1 2.19006e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080009 | 0.011349 | 0.012917 | 1.5 | 42.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083065 | 0.0021911 | 0.0051041 | 2.9 | 8.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 8.4341e-06 | 1.5259e-05 | 0.1 | 0.03 Other | | 0.01344 | | | 49.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39762 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3029 0 -76496.767 0 -76496.767 717.72709 152119.73 3100 0 -76496.951 0 -76496.951 2.3546314 152159.65 3200 0 -76496.951 0 -76496.951 0.25660936 152160.04 3300 0 -76496.951 0 -76496.951 -0.0063507156 152160.13 3400 0 -76496.951 0 -76496.951 -0.33911625 152160.15 3500 0 -76496.951 0 -76496.951 0.27401181 152160.14 3600 0 -76496.952 0 -76496.952 2.2826973 152160.19 3700 0 -76496.952 0 -76496.952 -0.34520457 152160.36 3800 0 -76496.952 0 -76496.952 1.2674107 152160.29 3900 0 -76496.952 0 -76496.952 -0.1822242 152160.37 4000 0 -76496.952 0 -76496.952 -1.2725516 152160.46 4100 0 -76496.952 0 -76496.952 0.047445368 152160.39 4200 0 -76496.952 0 -76496.952 -0.65124404 152160.5 4300 0 -76496.952 0 -76496.952 -0.23866964 152160.42 4400 0 -76496.952 0 -76496.952 -0.041779246 152160.42 4500 0 -76496.952 0 -76496.952 0.22854774 152160.41 4600 0 -76496.952 0 -76496.952 -0.86056664 152160.46 4700 0 -76496.952 0 -76496.952 0.15080791 152160.41 4800 0 -76496.952 0 -76496.952 -0.0063135206 152160.44 4900 0 -76496.952 0 -76496.952 -0.050716215 152160.46 5000 0 -76496.952 0 -76496.952 -0.26483555 152160.48 5100 0 -76496.952 0 -76496.952 -0.061851194 152160.45 5200 0 -76496.952 0 -76496.952 0.016943434 152160.45 5300 0 -76496.952 0 -76496.952 0.10531187 152160.46 5400 0 -76496.952 0 -76496.952 -0.010535445 152160.63 5500 0 -76496.952 0 -76496.952 -0.054624954 152160.64 5600 0 -76496.952 0 -76496.952 0.088177589 152160.64 5700 0 -76496.952 0 -76496.952 0.070286376 152160.63 5800 0 -76496.952 0 -76496.952 -1.2630539 152160.71 5900 0 -76496.952 0 -76496.952 -0.0066678374 152160.64 6000 0 -76496.952 0 -76496.952 0.1027541 152160.63 6100 0 -76496.952 0 -76496.952 -0.089263291 152160.65 6200 0 -76496.952 0 -76496.952 -0.0098315788 152160.65 6300 0 -76496.952 0 -76496.952 -0.15150376 152160.66 6400 0 -76496.952 0 -76496.952 -0.11983961 152160.67 6500 0 -76496.952 0 -76496.952 0.2070117 152160.65 6600 0 -76496.952 0 -76496.952 0.045977388 152160.65 6700 0 -76496.952 0 -76496.952 0.0034371098 152160.66 6800 0 -76496.952 0 -76496.952 0.069627529 152160.65 6900 0 -76496.952 0 -76496.952 1.6735695 152160.61 7000 0 -76496.952 0 -76496.952 -0.0090451521 152160.66 7100 0 -76496.952 0 -76496.952 0.40876759 152160.64 7200 0 -76496.952 0 -76496.952 -0.0060174286 152160.67 7300 0 -76496.952 0 -76496.952 -0.033553789 152160.67 7400 0 -76496.952 0 -76496.952 0.0034645639 152160.67 7500 0 -76496.952 0 -76496.952 0.040186866 152160.67 7600 0 -76496.952 0 -76496.952 0.077001531 152160.67 7700 0 -76496.952 0 -76496.952 0.011867843 152160.67 7800 0 -76496.952 0 -76496.952 0.1533434 152160.66 7900 0 -76496.952 0 -76496.952 0.056293455 152160.67 8000 0 -76496.952 0 -76496.952 0.021838089 152160.67 8100 0 -76496.952 0 -76496.952 0.054482827 152160.67 8200 0 -76496.952 0 -76496.952 0.2114466 152160.66 8300 0 -76496.952 0 -76496.952 0.053014168 152160.67 8400 0 -76496.952 0 -76496.952 0.023240422 152160.67 8500 0 -76496.952 0 -76496.952 0.026906502 152160.67 8600 0 -76496.952 0 -76496.952 0.079935554 152160.67 8700 0 -76496.952 0 -76496.952 0.090057275 152160.67 8800 0 -76496.952 0 -76496.952 0.019087711 152160.67 8900 0 -76496.952 0 -76496.952 0.13248981 152160.67 9000 0 -76496.952 0 -76496.952 0.097571493 152160.67 9100 0 -76496.952 0 -76496.952 0.024400761 152160.67 9200 0 -76496.952 0 -76496.952 0.094311458 152160.67 9300 0 -76496.952 0 -76496.952 0.050069566 152160.67 9400 0 -76496.952 0 -76496.952 0.025708307 152160.67 9500 0 -76496.952 0 -76496.952 0.097014624 152160.67 9600 0 -76496.952 0 -76496.952 0.061368776 152160.67 9700 0 -76496.952 0 -76496.952 0.015657956 152160.67 9800 0 -76496.952 0 -76496.952 0.068780092 152160.67 9900 0 -76496.952 0 -76496.952 0.078797276 152160.67 10000 0 -76496.952 0 -76496.952 0.036408777 152160.67 10100 0 -76496.952 0 -76496.952 0.079414388 152160.67 10200 0 -76496.952 0 -76496.952 0.061622204 152160.67 10300 0 -76496.952 0 -76496.952 0.012825576 152160.67 10400 0 -76496.952 0 -76496.952 0.02057117 152160.67 10500 0 -76496.952 0 -76496.952 0.025187552 152160.67 10600 0 -76496.952 0 -76496.952 0.029458775 152160.67 10700 0 -76496.952 0 -76496.952 0.46144931 152160.65 10800 0 -76496.952 0 -76496.952 0.047410112 152160.67 10900 0 -76496.952 0 -76496.952 0.055761129 152160.67 11000 0 -76496.952 0 -76496.952 0.010976047 152160.67 11100 0 -76496.952 0 -76496.952 0.035156682 152160.67 11200 0 -76496.952 0 -76496.952 0.026734142 152160.67 11300 0 -76496.952 0 -76496.952 0.10273485 152160.67 11400 0 -76496.952 0 -76496.952 0.03718906 152160.67 11500 0 -76496.952 0 -76496.952 0.03823641 152160.67 11600 0 -76496.952 0 -76496.952 0.030329056 152160.67 11700 0 -76496.952 0 -76496.952 0.07720957 152160.67 11800 0 -76496.952 0 -76496.952 0.031811293 152160.67 11900 0 -76496.952 0 -76496.952 0.0068960913 152160.67 12000 0 -76496.952 0 -76496.952 0.24848565 152160.66 12100 0 -76496.952 0 -76496.952 0.032875066 152160.67 12200 0 -76496.952 0 -76496.952 0.068294688 152160.67 12300 0 -76496.952 0 -76496.952 0.07866635 152160.67 12400 0 -76496.952 0 -76496.952 0.040712242 152160.67 12500 0 -76496.952 0 -76496.952 0.047331002 152160.67 12600 0 -76496.952 0 -76496.952 0.031665701 152160.67 12700 0 -76496.952 0 -76496.952 0.054232519 152160.67 12800 0 -76496.952 0 -76496.952 0.014088662 152160.67 12900 0 -76496.952 0 -76496.952 0.081553367 152160.67 13000 0 -76496.952 0 -76496.952 0.24134133 152160.66 13100 0 -76496.952 0 -76496.952 0.044008951 152160.67 13200 0 -76496.952 0 -76496.952 0.02401828 152160.67 13300 0 -76496.952 0 -76496.952 0.037627127 152160.67 13400 0 -76496.952 0 -76496.952 0.064726746 152160.67 13500 0 -76496.952 0 -76496.952 0.02256664 152160.67 13600 0 -76496.952 0 -76496.952 0.079110099 152160.67 13700 0 -76496.952 0 -76496.952 0.034041753 152160.68 13800 0 -76496.952 0 -76496.952 0.059698957 152160.67 13900 0 -76496.952 0 -76496.952 0.023599224 152160.68 14000 0 -76496.952 0 -76496.952 0.12551692 152160.67 14100 0 -76496.952 0 -76496.952 0.19523873 152160.66 14200 0 -76496.952 0 -76496.952 0.085027866 152160.67 14300 0 -76496.952 0 -76496.952 0.037159305 152160.67 14400 0 -76496.952 0 -76496.952 0.017290869 152160.68 14500 0 -76496.952 0 -76496.952 0.015981419 152160.68 14600 0 -76496.952 0 -76496.952 0.01445072 152160.68 14700 0 -76496.952 0 -76496.952 0.045223167 152160.67 14800 0 -76496.952 0 -76496.952 0.07079732 152160.67 14900 0 -76496.952 0 -76496.952 0.034301233 152160.67 15000 0 -76496.952 0 -76496.952 0.05436748 152160.67 15100 0 -76496.952 0 -76496.952 0.033166882 152160.67 15200 0 -76496.952 0 -76496.952 0.026204017 152160.68 15300 0 -76496.952 0 -76496.952 0.05909989 152160.67 15400 0 -76496.952 0 -76496.952 0.11590306 152160.67 15500 0 -76496.952 0 -76496.952 0.041401397 152160.67 15600 0 -76496.952 0 -76496.952 0.01897953 152160.68 15700 0 -76496.952 0 -76496.952 0.052655504 152160.67 15800 0 -76496.952 0 -76496.952 0.050631088 152160.67 15900 0 -76496.952 0 -76496.952 0.023069825 152160.68 16000 0 -76496.952 0 -76496.952 0.036068396 152160.68 16100 0 -76496.952 0 -76496.952 0.028844331 152160.68 16200 0 -76496.952 0 -76496.952 0.023478159 152160.68 16300 0 -76496.952 0 -76496.952 0.026548304 152160.68 16400 0 -76496.952 0 -76496.952 0.014133986 152160.68 16500 0 -76496.952 0 -76496.952 0.017766306 152160.68 16600 0 -76496.952 0 -76496.952 0.012753029 152160.68 16700 0 -76496.952 0 -76496.952 0.032787634 152160.68 16800 0 -76496.952 0 -76496.952 0.024022019 152160.68 16900 0 -76496.952 0 -76496.952 0.13352114 152160.67 17000 0 -76496.952 0 -76496.952 0.019022181 152160.68 17100 0 -76496.952 0 -76496.952 0.0098498998 152160.68 17200 0 -76496.952 0 -76496.952 0.062402503 152160.67 17300 0 -76496.952 0 -76496.952 0.023020749 152160.68 17400 0 -76496.952 0 -76496.952 0.016297476 152160.68 17500 0 -76496.952 0 -76496.952 0.089194016 152160.67 17600 0 -76496.952 0 -76496.952 0.021890324 152160.68 17700 0 -76496.952 0 -76496.952 0.056826891 152160.67 17800 0 -76496.952 0 -76496.952 0.024327301 152160.68 17900 0 -76496.952 0 -76496.952 0.018904731 152160.68 18000 0 -76496.952 0 -76496.952 0.02307816 152160.68 18100 0 -76496.952 0 -76496.952 0.023118711 152160.68 18200 0 -76496.952 0 -76496.952 0.094529528 152160.67 18300 0 -76496.952 0 -76496.952 0.017600962 152160.68 18400 0 -76496.952 0 -76496.952 0.0034919575 152160.68 18500 0 -76496.952 0 -76496.952 -0.30868223 152160.7 18600 0 -76496.952 0 -76496.952 -0.10772985 152160.69 18700 0 -76496.952 0 -76496.952 0.013520162 152160.68 18800 0 -76496.952 0 -76496.952 0.00031055447 152160.68 18810 0 -76496.952 0 -76496.952 -0.04924229 152160.68 Loop time of 217.201 on 32 procs for 15781 steps with 8640 atoms 81.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7668632 -76496.9518633 -76496.9518633 Force two-norm initial, final = 330.228 0.0113215 Force max component initial, final = 312.163 0.00882319 Final line search alpha, max atom move = 0.000110053 9.71022e-07 Iterations, force evaluations = 15781 37412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.38 | 140.01 | 147.31 | 67.4 | 64.46 Neigh | 18.232 | 39.891 | 47.219 | 157.8 | 18.37 Comm | 15.08 | 27.4 | 61.193 | 310.7 | 12.61 Output | 0.015231 | 0.015612 | 0.016747 | 0.2 | 0.01 Modify | 0.05811 | 0.10072 | 0.15737 | 9.5 | 0.05 Other | | 9.779 | | | 4.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39762 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 21994 Dangerous builds = 20618 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18810 0 -76496.952 0 -76496.952 -0.04924229 152160.68 18900 0 -76496.952 0 -76496.952 0.022175501 152160.68 19000 0 -76496.952 0 -76496.952 0.25156732 152160.67 19100 0 -76496.952 0 -76496.952 0.022469066 152160.68 19200 0 -76496.952 0 -76496.952 0.039606559 152160.68 19300 0 -76496.952 0 -76496.952 0.00096454321 152160.68 19400 0 -76496.952 0 -76496.952 -0.0047956505 152160.68 19500 0 -76496.952 0 -76496.952 0.011818003 152160.68 19600 0 -76496.952 0 -76496.952 -0.10455511 152160.69 19700 0 -76496.952 0 -76496.952 0.011269716 152160.68 19800 0 -76496.952 0 -76496.952 -0.063980435 152160.68 19900 0 -76496.952 0 -76496.952 -0.07913627 152160.69 20000 0 -76496.952 0 -76496.952 -0.013928204 152160.68 20100 0 -76496.952 0 -76496.952 -0.056359661 152160.68 20200 0 -76496.952 0 -76496.952 -0.0064398436 152160.68 20300 0 -76496.952 0 -76496.952 0.2787835 152160.67 20400 0 -76496.952 0 -76496.952 0.18485361 152160.67 20445 0 -76496.952 0 -76496.952 -0.063543034 152160.68 Loop time of 21.8459 on 32 procs for 1635 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.9518633 -76496.9518635 -76496.9518635 Force two-norm initial, final = 0.0113216 0.0107679 Force max component initial, final = 0.00881813 0.00743091 Final line search alpha, max atom move = 0.000100891 7.49714e-07 Iterations, force evaluations = 1635 4452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.519 | 16.051 | 17.44 | 43.3 | 73.47 Neigh | 0.70912 | 1.5531 | 1.8402 | 31.1 | 7.11 Comm | 1.4182 | 2.9165 | 6.9309 | 113.6 | 13.35 Output | 0.0015681 | 0.0016116 | 0.0017304 | 0.1 | 0.01 Modify | 0.0077288 | 0.012417 | 0.020213 | 3.4 | 0.06 Other | | 1.311 | | | 6.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39773 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 856 Dangerous builds = 575 print "GAMMA: $a $b ${ener}" GAMMA: 1 43 -76496.9518634661 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 44*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-44y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.481 0 -76376.481 -366.26357 100 0 -76443.439 0 -76443.439 -583.77724 200 0 -76465.372 0 -76465.372 -2549.9241 300 0 -76477.196 0 -76477.196 -2156.58 400 0 -76484.429 0 -76484.429 -2876.2744 500 0 -76490.918 0 -76490.918 -3732.2454 600 0 -76493.182 0 -76493.182 -3317.2339 700 0 -76494.248 0 -76494.248 -2762.6018 800 0 -76494.91 0 -76494.91 -2174.6835 900 0 -76495.678 0 -76495.678 -863.3814 1000 0 -76495.839 0 -76495.839 -163.47875 1100 0 -76495.85 0 -76495.85 -79.158351 1200 0 -76495.888 0 -76495.888 116.43065 1300 0 -76495.909 0 -76495.909 180.76192 1400 0 -76495.918 0 -76495.918 248.64065 1500 0 -76495.932 0 -76495.932 445.33173 1600 0 -76495.935 0 -76495.935 486.1408 1700 0 -76495.939 0 -76495.939 604.94086 1800 0 -76495.94 0 -76495.94 629.9966 1900 0 -76495.943 0 -76495.943 722.20915 2000 0 -76495.945 0 -76495.945 954.69491 2100 0 -76495.945 0 -76495.945 954.11949 2200 0 -76495.945 0 -76495.945 954.34576 2300 0 -76495.945 0 -76495.945 954.9773 2400 0 -76495.945 0 -76495.945 957.05746 2500 0 -76495.945 0 -76495.945 957.5555 2600 0 -76495.945 0 -76495.945 958.25247 2700 0 -76495.945 0 -76495.945 959.09316 2800 0 -76495.945 0 -76495.945 959.33979 2900 0 -76495.945 0 -76495.945 960.17061 3000 0 -76495.945 0 -76495.945 960.37883 3100 0 -76495.945 0 -76495.945 960.54318 3200 0 -76495.945 0 -76495.945 962.32046 3300 0 -76495.945 0 -76495.945 962.37494 3400 0 -76495.945 0 -76495.945 962.4618 3500 0 -76495.945 0 -76495.945 962.50172 3600 0 -76495.945 0 -76495.945 962.55469 3700 0 -76495.945 0 -76495.945 962.53016 3800 0 -76495.945 0 -76495.945 962.59564 3900 0 -76495.945 0 -76495.945 962.60453 4000 0 -76495.945 0 -76495.945 962.62212 4100 0 -76495.945 0 -76495.945 962.62851 4200 0 -76495.945 0 -76495.945 962.63337 4300 0 -76495.945 0 -76495.945 962.63728 4400 0 -76495.945 0 -76495.945 962.64785 4500 0 -76495.945 0 -76495.945 962.647 4600 0 -76495.945 0 -76495.945 962.64637 4700 0 -76495.945 0 -76495.945 962.65314 4754 0 -76495.945 0 -76495.945 962.65045 Loop time of 82.3701 on 32 procs for 4754 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.4805815 -76495.9452591 -76495.9452591 Force two-norm initial, final = 29.8612 9.71759e-05 Force max component initial, final = 3.71591 3.21996e-05 Final line search alpha, max atom move = 1 3.21996e-05 Iterations, force evaluations = 4754 18770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.024 | 67.243 | 75.155 | 112.9 | 81.63 Neigh | 0.0074577 | 0.016569 | 0.019683 | 3.2 | 0.02 Comm | 5.1601 | 12.135 | 28.562 | 226.2 | 14.73 Output | 0.0045671 | 0.004647 | 0.0049417 | 0.1 | 0.01 Modify | 0.026581 | 0.045244 | 0.072485 | 6.1 | 0.05 Other | | 2.926 | | | 3.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2600.12 ave 2955 max 1635 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.8 ave 39702 max 17823 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090393 Ave neighs/atom = 126.203 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4754 0 -76495.945 0 -76495.945 962.65045 4756 0 -76495.945 0 -76495.945 962.65018 Loop time of 0.0347657 on 32 procs for 2 steps with 8640 atoms 64.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.9452591 -76495.9452591 -76495.9452591 Force two-norm initial, final = 9.71759e-05 6.11948e-05 Force max component initial, final = 3.21996e-05 1.74426e-05 Final line search alpha, max atom move = 1 1.74426e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013138 | 0.018473 | 0.020857 | 1.9 | 53.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014429 | 0.0034962 | 0.0080533 | 3.7 | 10.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.1101e-05 | 1.9789e-05 | 0.1 | 0.03 Other | | 0.01279 | | | 36.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.75 ave 2918 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39766 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4756 0 -76495.945 0 -76495.945 962.65018 152119.73 4800 0 -76496.087 0 -76496.087 14.122036 152171.97 4900 0 -76496.088 0 -76496.088 1.5006293 152172.65 5000 0 -76496.088 0 -76496.088 3.3733011 152172.65 5100 0 -76496.088 0 -76496.088 -0.51847875 152172.92 5200 0 -76496.088 0 -76496.088 1.1745586 152172.89 5300 0 -76496.088 0 -76496.088 -0.67665601 152172.99 5400 0 -76496.088 0 -76496.088 2.7879606 152172.91 5500 0 -76496.088 0 -76496.088 -0.51194328 152173.12 5600 0 -76496.088 0 -76496.088 0.0084993144 152173.1 5700 0 -76496.088 0 -76496.088 0.35987574 152173.09 5800 0 -76496.088 0 -76496.088 -0.24693097 152173.12 5900 0 -76496.088 0 -76496.088 0.33136087 152173.1 6000 0 -76496.088 0 -76496.088 -0.040614961 152173.12 6100 0 -76496.088 0 -76496.088 -1.2127067 152173.25 6200 0 -76496.088 0 -76496.088 -0.23787051 152173.21 6300 0 -76496.088 0 -76496.088 0.4100817 152173.17 6400 0 -76496.088 0 -76496.088 -0.16941724 152173.26 6500 0 -76496.088 0 -76496.088 0.21001259 152173.26 6600 0 -76496.088 0 -76496.088 -0.082548028 152173.28 6700 0 -76496.088 0 -76496.088 -0.013492087 152173.3 6800 0 -76496.088 0 -76496.088 0.028730402 152173.3 6900 0 -76496.088 0 -76496.088 0.37475008 152173.29 7000 0 -76496.088 0 -76496.088 0.053373314 152173.3 7100 0 -76496.088 0 -76496.088 -0.023290085 152173.31 7200 0 -76496.088 0 -76496.088 -0.15689632 152173.32 7300 0 -76496.088 0 -76496.088 -0.068645108 152173.47 7400 0 -76496.088 0 -76496.088 -0.0050639714 152173.47 7500 0 -76496.088 0 -76496.088 0.034755855 152173.47 7600 0 -76496.088 0 -76496.088 0.0072140799 152173.46 7700 0 -76496.088 0 -76496.088 0.18886204 152173.46 7800 0 -76496.088 0 -76496.088 0.0029920588 152173.47 7900 0 -76496.088 0 -76496.088 0.10474874 152173.46 8000 0 -76496.088 0 -76496.088 0.5480737 152173.43 8100 0 -76496.088 0 -76496.088 0.03836422 152173.46 8200 0 -76496.088 0 -76496.088 0.0010395835 152173.46 8300 0 -76496.088 0 -76496.088 -0.41486426 152173.49 8400 0 -76496.088 0 -76496.088 -0.0065596667 152173.46 8500 0 -76496.088 0 -76496.088 -0.0064697367 152173.47 8550 0 -76496.088 0 -76496.088 0.0054034888 152173.46 Loop time of 60.0882 on 32 procs for 3794 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76495.9452591 -76496.0883146 -76496.0883146 Force two-norm initial, final = 306.121 0.0409221 Force max component initial, final = 304.607 0.0305739 Final line search alpha, max atom move = 2.32588e-05 7.11112e-07 Iterations, force evaluations = 3794 12040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.445 | 43.753 | 47.841 | 69.7 | 72.81 Neigh | 2.213 | 4.8377 | 5.7122 | 54.8 | 8.05 Comm | 3.8909 | 8.1991 | 18.743 | 177.0 | 13.65 Output | 0.0036731 | 0.0037405 | 0.0040052 | 0.1 | 0.01 Modify | 0.017372 | 0.029599 | 0.047918 | 4.7 | 0.05 Other | | 3.265 | | | 5.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.75 ave 2918 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.4 ave 39766 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090604 Ave neighs/atom = 126.227 Neighbor list builds = 2668 Dangerous builds = 1929 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8550 0 -76496.088 0 -76496.088 0.0054034888 152173.46 8600 0 -76496.088 0 -76496.088 0.014115257 152173.46 8700 0 -76496.088 0 -76496.088 0.11738168 152173.45 8800 0 -76496.088 0 -76496.088 -0.0139964 152173.44 8900 0 -76496.088 0 -76496.088 -0.0036584029 152173.45 9000 0 -76496.088 0 -76496.088 -0.21902332 152173.46 9100 0 -76496.088 0 -76496.088 0.19165216 152173.44 9200 0 -76496.088 0 -76496.088 0.079877273 152173.44 9300 0 -76496.088 0 -76496.088 -0.015493809 152173.45 9400 0 -76496.088 0 -76496.088 0.7200626 152173.41 9500 0 -76496.088 0 -76496.088 0.064116683 152173.45 9600 0 -76496.088 0 -76496.088 0.022488835 152173.45 9700 0 -76496.088 0 -76496.088 -0.013573705 152173.45 9800 0 -76496.088 0 -76496.088 0.010238375 152173.45 9900 0 -76496.088 0 -76496.088 0.038295697 152173.45 10000 0 -76496.088 0 -76496.088 0.072266708 152173.45 10100 0 -76496.088 0 -76496.088 0.0058065613 152173.46 10200 0 -76496.088 0 -76496.088 0.002786676 152173.46 10300 0 -76496.088 0 -76496.088 0.0036667799 152173.46 10400 0 -76496.088 0 -76496.088 -0.057208393 152173.46 10500 0 -76496.088 0 -76496.088 -0.015730203 152173.46 10600 0 -76496.088 0 -76496.088 -0.0030795863 152173.46 10700 0 -76496.088 0 -76496.088 0.031484241 152173.46 10800 0 -76496.088 0 -76496.088 -0.0048501739 152173.46 10900 0 -76496.088 0 -76496.088 -0.0016609328 152173.46 11000 0 -76496.088 0 -76496.088 -0.026561395 152173.46 11100 0 -76496.088 0 -76496.088 -0.042470996 152173.46 11200 0 -76496.088 0 -76496.088 -0.2494969 152173.47 11300 0 -76496.088 0 -76496.088 0.00068819174 152173.46 11400 0 -76496.088 0 -76496.088 0.016187709 152173.46 11500 0 -76496.088 0 -76496.088 -0.27855535 152173.47 11600 0 -76496.088 0 -76496.088 -0.17606692 152173.47 11700 0 -76496.088 0 -76496.088 0.037092136 152173.46 11800 0 -76496.088 0 -76496.088 -0.036837302 152173.46 11900 0 -76496.088 0 -76496.088 -0.079584355 152173.47 12000 0 -76496.088 0 -76496.088 0.011735415 152173.47 12100 0 -76496.088 0 -76496.088 0.18204401 152173.46 12200 0 -76496.088 0 -76496.088 0.0066875048 152173.47 12300 0 -76496.088 0 -76496.088 -0.14441937 152173.47 12400 0 -76496.088 0 -76496.088 0.0011289719 152173.47 12500 0 -76496.088 0 -76496.088 0.0067843898 152173.47 12600 0 -76496.088 0 -76496.088 -0.0044041115 152173.47 12700 0 -76496.088 0 -76496.088 -0.016204473 152173.47 12800 0 -76496.088 0 -76496.088 -0.0017162454 152173.47 12900 0 -76496.088 0 -76496.088 -0.020052272 152173.47 13000 0 -76496.088 0 -76496.088 0.042479078 152173.46 13100 0 -76496.088 0 -76496.088 0.014941557 152173.47 13200 0 -76496.088 0 -76496.088 0.023023633 152173.47 13300 0 -76496.088 0 -76496.088 0.011084646 152173.47 13400 0 -76496.088 0 -76496.088 -0.0070637356 152173.47 13500 0 -76496.088 0 -76496.088 0.0035630789 152173.47 13600 0 -76496.088 0 -76496.088 -0.0021955434 152173.47 13700 0 -76496.088 0 -76496.088 0.23855824 152173.45 13800 0 -76496.088 0 -76496.088 0.01983457 152173.47 13900 0 -76496.088 0 -76496.088 -0.014160349 152173.47 14000 0 -76496.088 0 -76496.088 0.10134011 152173.46 14100 0 -76496.088 0 -76496.088 -0.00093161162 152173.47 14200 0 -76496.088 0 -76496.088 -0.016906939 152173.47 14300 0 -76496.088 0 -76496.088 -0.080854982 152173.47 14384 0 -76496.088 0 -76496.088 -0.0063184117 152173.47 Loop time of 84.903 on 32 procs for 5834 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.0883146 -76496.0883215 -76496.0883215 Force two-norm initial, final = 0.0409298 0.00552608 Force max component initial, final = 0.0305633 0.00368084 Final line search alpha, max atom move = 0.000435464 1.60288e-06 Iterations, force evaluations = 5834 17417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.709 | 63.047 | 69.4 | 89.0 | 74.26 Neigh | 2.4825 | 5.4256 | 6.4081 | 58.1 | 6.39 Comm | 5.3753 | 11.747 | 26.982 | 213.0 | 13.84 Output | 0.0056441 | 0.0057454 | 0.0061619 | 0.1 | 0.01 Modify | 0.02486 | 0.043275 | 0.065329 | 5.6 | 0.05 Other | | 4.634 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.75 ave 2918 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.4 ave 39766 max 17979 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090604 Ave neighs/atom = 126.227 Neighbor list builds = 2994 Dangerous builds = 1966 print "GAMMA: $a $b ${ener}" GAMMA: 1 44 -76496.0883214558 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 45*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-45y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.352 0 -76376.352 -374.28823 100 0 -76443.84 0 -76443.84 -632.94038 200 0 -76466.441 0 -76466.441 -2528.1663 300 0 -76477.57 0 -76477.57 -2139.0762 400 0 -76481.701 0 -76481.701 -2430.217 500 0 -76485.243 0 -76485.243 -2874.588 600 0 -76488.587 0 -76488.587 -3201.8644 700 0 -76492.379 0 -76492.379 -3515.6394 800 0 -76494.598 0 -76494.598 -3009.2827 900 0 -76496.336 0 -76496.336 -1573.9592 1000 0 -76496.636 0 -76496.636 -731.52245 1100 0 -76496.671 0 -76496.671 -562.82325 1200 0 -76496.699 0 -76496.699 -374.14127 1300 0 -76496.727 0 -76496.727 -87.390824 1400 0 -76496.76 0 -76496.76 544.50182 1500 0 -76496.761 0 -76496.761 561.25615 1600 0 -76496.761 0 -76496.761 581.65534 1700 0 -76496.761 0 -76496.761 593.18066 1800 0 -76496.762 0 -76496.762 664.38169 1900 0 -76496.762 0 -76496.762 668.04293 2000 0 -76496.762 0 -76496.762 676.7302 2100 0 -76496.762 0 -76496.762 697.54102 2200 0 -76496.762 0 -76496.762 699.18202 2300 0 -76496.762 0 -76496.762 700.48556 2400 0 -76496.762 0 -76496.762 708.30676 2500 0 -76496.762 0 -76496.762 708.29105 2600 0 -76496.762 0 -76496.762 708.96768 2700 0 -76496.762 0 -76496.762 709.40256 2800 0 -76496.762 0 -76496.762 709.53226 2900 0 -76496.762 0 -76496.762 709.78724 3000 0 -76496.762 0 -76496.762 710.12952 3100 0 -76496.762 0 -76496.762 710.6924 3200 0 -76496.762 0 -76496.762 710.73879 3300 0 -76496.762 0 -76496.762 710.84583 3400 0 -76496.762 0 -76496.762 710.85652 3500 0 -76496.762 0 -76496.762 710.92605 3600 0 -76496.762 0 -76496.762 710.94355 3700 0 -76496.762 0 -76496.762 710.97216 3800 0 -76496.762 0 -76496.762 710.99683 3900 0 -76496.762 0 -76496.762 710.99203 4000 0 -76496.762 0 -76496.762 711.00828 4100 0 -76496.762 0 -76496.762 711.00604 4200 0 -76496.762 0 -76496.762 711.01438 4276 0 -76496.762 0 -76496.762 711.01522 Loop time of 54.241 on 32 procs for 4276 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.3521711 -76496.7616937 -76496.7616937 Force two-norm initial, final = 29.8289 9.28285e-05 Force max component initial, final = 3.71591 1.92089e-05 Final line search alpha, max atom move = 1 1.92089e-05 Iterations, force evaluations = 4276 12440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.97 | 44.375 | 49.394 | 90.6 | 81.81 Neigh | 0.010159 | 0.022138 | 0.02638 | 3.7 | 0.04 Comm | 3.494 | 7.8928 | 18.567 | 185.4 | 14.55 Output | 0.004066 | 0.0041457 | 0.0043759 | 0.1 | 0.01 Modify | 0.01665 | 0.027706 | 0.044157 | 4.6 | 0.05 Other | | 1.92 | | | 3.54 Nlocal: 270 ave 301 max 165 min Histogram: 2 4 0 2 0 0 0 0 0 24 Nghost: 2596.62 ave 2947 max 1627 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.3 ave 39748 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090507 Ave neighs/atom = 126.216 Neighbor list builds = 12 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4276 0 -76496.762 0 -76496.762 711.01522 4277 0 -76496.762 0 -76496.762 711.01692 Loop time of 0.0280617 on 32 procs for 1 steps with 8640 atoms 49.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7616937 -76496.7616937 -76496.7616937 Force two-norm initial, final = 9.28285e-05 9.12864e-05 Force max component initial, final = 1.92089e-05 1.57858e-05 Final line search alpha, max atom move = 1 1.57858e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008004 | 0.011334 | 0.012885 | 1.5 | 40.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000844 | 0.0021943 | 0.005096 | 2.9 | 7.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 9.6783e-06 | 1.812e-05 | 0.1 | 0.03 Other | | 0.01452 | | | 51.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39762 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4277 0 -76496.762 0 -76496.762 711.01692 152119.73 4300 0 -76496.939 0 -76496.939 9.0426206 152159.92 4400 0 -76496.942 0 -76496.942 11.853023 152158.87 4500 0 -76496.942 0 -76496.942 -0.085138165 152159.78 4600 0 -76496.942 0 -76496.942 -0.027726339 152159.87 4700 0 -76496.942 0 -76496.942 -0.60949531 152159.86 4800 0 -76496.942 0 -76496.942 -1.6087505 152159.95 4900 0 -76496.942 0 -76496.942 0.36340408 152159.85 5000 0 -76496.942 0 -76496.942 -8.7271104 152160.35 5100 0 -76496.942 0 -76496.942 -0.058722135 152159.89 5200 0 -76496.942 0 -76496.942 0.46135782 152159.88 5300 0 -76496.942 0 -76496.942 -0.0076045369 152159.91 5400 0 -76496.942 0 -76496.942 1.6094464 152159.91 5500 0 -76496.942 0 -76496.942 -0.023494835 152159.99 5600 0 -76496.942 0 -76496.942 -0.0028723879 152159.99 5700 0 -76496.942 0 -76496.942 0.045213445 152159.99 5800 0 -76496.942 0 -76496.942 0.62355208 152159.97 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-76496.942 0.012924053 152160.24 27900 0 -76496.942 0 -76496.942 -0.00074657887 152160.24 28000 0 -76496.942 0 -76496.942 -0.11483028 152160.25 28100 0 -76496.942 0 -76496.942 0.026690995 152160.24 28162 0 -76496.942 0 -76496.942 1.6678705e-05 152160.24 Loop time of 310.647 on 32 procs for 23885 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7616937 -76496.9424254 -76496.9424254 Force two-norm initial, final = 326.582 9.68725e-05 Force max component initial, final = 308.805 4.99341e-05 Final line search alpha, max atom move = 1 4.99341e-05 Iterations, force evaluations = 23885 58423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.71 | 214.71 | 231.11 | 121.4 | 69.12 Neigh | 18.685 | 40.322 | 47.393 | 158.7 | 12.98 Comm | 21.009 | 40.384 | 92.743 | 394.3 | 13.00 Output | 0.023416 | 0.023766 | 0.025466 | 0.2 | 0.01 Modify | 0.092874 | 0.15591 | 0.24187 | 11.5 | 0.05 Other | | 15.05 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39773 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 22124 Dangerous builds = 19097 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28162 0 -76496.942 0 -76496.942 1.6678702e-05 152160.24 28200 0 -76496.942 0 -76496.942 0.0017496756 152160.24 28300 0 -76496.942 0 -76496.942 0.020478705 152160.24 28352 0 -76496.942 0 -76496.942 -0.00021753063 152160.24 Loop time of 2.40955 on 32 procs for 190 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.9424254 -76496.9424254 -76496.9424254 Force two-norm initial, final = 9.68602e-05 8.58425e-05 Force max component initial, final = 4.99058e-05 4.05524e-05 Final line search alpha, max atom move = 1 4.05524e-05 Iterations, force evaluations = 190 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.7884 | 1.9541 | 15.3 | 74.22 Neigh | 0.059019 | 0.12753 | 0.14972 | 8.9 | 5.29 Comm | 0.15138 | 0.32036 | 0.76721 | 37.6 | 13.30 Output | 0.00018191 | 0.00019465 | 0.00020385 | 0.0 | 0.01 Modify | 0.00071502 | 0.0012929 | 0.0019629 | 1.1 | 0.05 Other | | 0.1718 | | | 7.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39773 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 70 Dangerous builds = 42 print "GAMMA: $a $b ${ener}" GAMMA: 1 45 -76496.9424253566 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 46*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-46y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.641 0 -76376.641 -336.96139 100 0 -76442.406 0 -76442.406 -501.32871 200 0 -76465.232 0 -76465.232 -2517.0763 300 0 -76478.61 0 -76478.61 -2281.6002 400 0 -76490.942 0 -76490.942 -4049.2309 500 0 -76495.694 0 -76495.694 -2424.2214 600 0 -76496.682 0 -76496.682 -596.58404 700 0 -76496.766 0 -76496.766 320.49714 800 0 -76496.77 0 -76496.77 381.0842 900 0 -76496.771 0 -76496.771 403.9098 1000 0 -76496.774 0 -76496.774 720.98809 1100 0 -76496.775 0 -76496.775 719.36647 1200 0 -76496.775 0 -76496.775 718.12206 1300 0 -76496.775 0 -76496.775 717.71768 1400 0 -76496.775 0 -76496.775 714.53738 1500 0 -76496.775 0 -76496.775 714.88131 1600 0 -76496.775 0 -76496.775 715.11545 1700 0 -76496.775 0 -76496.775 715.26219 1800 0 -76496.775 0 -76496.775 715.51824 1900 0 -76496.775 0 -76496.775 716.06411 2000 0 -76496.775 0 -76496.775 716.07069 2100 0 -76496.775 0 -76496.775 716.10572 2200 0 -76496.775 0 -76496.775 716.09055 2300 0 -76496.775 0 -76496.775 716.10065 2400 0 -76496.775 0 -76496.775 716.11133 2500 0 -76496.775 0 -76496.775 716.11683 2573 0 -76496.775 0 -76496.775 716.1141 Loop time of 35.938 on 32 procs for 2573 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.6407255 -76496.7746118 -76496.7746118 Force two-norm initial, final = 30 9.8699e-05 Force max component initial, final = 3.71591 1.79603e-05 Final line search alpha, max atom move = 1 1.79603e-05 Iterations, force evaluations = 2573 8188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 29.355 | 32.719 | 73.5 | 81.68 Neigh | 0.0050817 | 0.011069 | 0.013285 | 2.6 | 0.03 Comm | 2.2631 | 5.2564 | 12.529 | 150.8 | 14.63 Output | 0.0024312 | 0.0025136 | 0.002691 | 0.1 | 0.01 Modify | 0.011592 | 0.023104 | 0.035666 | 5.0 | 0.06 Other | | 1.29 | | | 3.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2618.62 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.1 ave 39713 max 17805 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090180 Ave neighs/atom = 126.178 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2573 0 -76496.775 0 -76496.775 716.1141 2574 0 -76496.775 0 -76496.775 716.1152 Loop time of 0.0270367 on 32 procs for 1 steps with 8640 atoms 53.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7746118 -76496.7746118 -76496.7746118 Force two-norm initial, final = 9.8699e-05 9.96886e-05 Force max component initial, final = 1.79603e-05 2.14769e-05 Final line search alpha, max atom move = 1 2.14769e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007997 | 0.011342 | 0.012715 | 1.5 | 41.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085616 | 0.0020733 | 0.0051224 | 3.2 | 7.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.011e-06 | 1.4305e-05 | 0.1 | 0.03 Other | | 0.01361 | | | 50.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39751 max 17961 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2574 0 -76496.775 0 -76496.775 716.1152 152119.73 2600 0 -76496.956 0 -76496.956 2.3166049 152160.23 2700 0 -76496.958 0 -76496.958 -20.837902 152161.12 2800 0 -76496.958 0 -76496.958 -1.0474881 152160 2900 0 -76496.958 0 -76496.958 -2.0516194 152160.14 3000 0 -76496.958 0 -76496.958 -0.047522726 152160.05 3100 0 -76496.958 0 -76496.958 -0.0031389443 152160.08 3200 0 -76496.958 0 -76496.958 0.36894435 152160.07 3300 0 -76496.958 0 -76496.958 -1.4228395 152160.17 3400 0 -76496.958 0 -76496.958 4.1159734 152159.88 3500 0 -76496.958 0 -76496.958 0.16500538 152160.46 3600 0 -76496.958 0 -76496.958 0.065570199 152160.43 3700 0 -76496.958 0 -76496.958 0.14351682 152160.42 3800 0 -76496.958 0 -76496.958 0.19061005 152160.43 3900 0 -76496.958 0 -76496.958 -0.055701026 152160.48 4000 0 -76496.958 0 -76496.958 0.03358486 152160.47 4100 0 -76496.958 0 -76496.958 -0.38268731 152160.55 4200 0 -76496.958 0 -76496.958 -0.020559796 152160.56 4300 0 -76496.958 0 -76496.958 0.0010708207 152160.56 4400 0 -76496.958 0 -76496.958 0.00063537785 152160.56 4500 0 -76496.958 0 -76496.958 0.079540455 152160.55 4600 0 -76496.958 0 -76496.958 -1.2491396 152160.62 4700 0 -76496.958 0 -76496.958 -0.0054036376 152160.55 4754 0 -76460.286 0 -76460.286 -333.25651 152160.55 Loop time of 36.7091 on 32 procs for 2180 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7746118 -76496.9583543 -76460.2864064 Force two-norm initial, final = 329.243 57.3751 Force max component initial, final = 311.27 41.7992 Final line search alpha, max atom move = 6.90962e-06 0.000288816 Iterations, force evaluations = 2180 7092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.06 | 25.917 | 28.189 | 47.1 | 70.60 Neigh | 1.8275 | 3.9634 | 4.6401 | 49.9 | 10.80 Comm | 2.3179 | 4.8579 | 11.186 | 137.7 | 13.23 Output | 0.0020921 | 0.0021688 | 0.0022752 | 0.1 | 0.01 Modify | 0.0096066 | 0.016987 | 0.025893 | 3.7 | 0.05 Other | | 1.951 | | | 5.32 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.1 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090050 Ave neighs/atom = 126.163 Neighbor list builds = 2164 Dangerous builds = 1698 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4754 0 -76496.958 0 -76496.958 -0.17031015 152160.55 4800 0 -76496.958 0 -76496.958 -0.066494461 152160.54 4900 0 -76496.958 0 -76496.958 0.011459142 152160.54 5000 0 -76496.958 0 -76496.958 0.092667169 152160.53 5100 0 -76496.958 0 -76496.958 -0.13424782 152160.54 5200 0 -76496.958 0 -76496.958 -0.10683463 152160.54 5300 0 -76496.958 0 -76496.958 -0.12158202 152160.54 5400 0 -76496.958 0 -76496.958 -0.067268801 152160.54 5500 0 -76496.958 0 -76496.958 -1.0079034 152160.59 5600 0 -76496.958 0 -76496.958 -0.87550605 152160.59 5700 0 -76496.958 0 -76496.958 -0.057837199 152160.54 5800 0 -76496.958 0 -76496.958 -0.87996197 152160.59 5900 0 -76496.958 0 -76496.958 -0.087658475 152160.55 6000 0 -76496.958 0 -76496.958 -0.19771201 152160.55 6100 0 -76496.958 0 -76496.958 -0.093856965 152160.55 6200 0 -76496.958 0 -76496.958 -0.12997339 152160.55 6300 0 -76496.958 0 -76496.958 -0.33369082 152160.56 6400 0 -76496.958 0 -76496.958 -0.10684813 152160.55 6500 0 -76496.958 0 -76496.958 -0.26890818 152160.56 6600 0 -76496.958 0 -76496.958 -0.05576864 152160.55 6700 0 -76496.958 0 -76496.958 -0.17045104 152160.55 6800 0 -76496.958 0 -76496.958 -0.072978071 152160.55 6900 0 -76496.958 0 -76496.958 -0.12802928 152160.55 7000 0 -76496.958 0 -76496.958 -0.10368666 152160.55 7100 0 -76496.958 0 -76496.958 -0.18219701 152160.55 7200 0 -76496.958 0 -76496.958 -0.20766141 152160.56 7300 0 -76496.958 0 -76496.958 -0.32124199 152160.56 7400 0 -76496.958 0 -76496.958 -0.14539298 152160.55 7500 0 -76496.958 0 -76496.958 -0.12154639 152160.55 7600 0 -76496.958 0 -76496.958 -0.13469286 152160.55 7700 0 -76496.958 0 -76496.958 -0.14057147 152160.55 7800 0 -76496.958 0 -76496.958 -0.48179702 152160.57 7900 0 -76496.958 0 -76496.958 -0.082448343 152160.55 8000 0 -76496.958 0 -76496.958 -0.14624161 152160.55 8100 0 -76496.958 0 -76496.958 -0.21668799 152160.56 8200 0 -76496.958 0 -76496.958 -0.071451945 152160.55 8300 0 -76496.958 0 -76496.958 -0.36677584 152160.57 8400 0 -76496.958 0 -76496.958 -0.051255857 152160.55 8500 0 -76496.958 0 -76496.958 -0.20375318 152160.56 8600 0 -76496.958 0 -76496.958 -0.15531143 152160.56 8700 0 -76496.958 0 -76496.958 -0.16195322 152160.56 8800 0 -76496.958 0 -76496.958 -0.14226434 152160.55 8900 0 -76496.958 0 -76496.958 -0.14987507 152160.56 9000 0 -76496.958 0 -76496.958 -0.070199699 152160.55 9100 0 -76496.958 0 -76496.958 -0.11571202 152160.55 9200 0 -76496.958 0 -76496.958 -0.11782668 152160.56 9300 0 -76496.958 0 -76496.958 -0.12734666 152160.56 9400 0 -76496.958 0 -76496.958 -0.29765017 152160.56 9500 0 -76496.958 0 -76496.958 -0.11494989 152160.55 9600 0 -76496.958 0 -76496.958 -0.068971316 152160.55 9700 0 -76496.958 0 -76496.958 -0.040923651 152160.55 9800 0 -76496.958 0 -76496.958 -0.26057148 152160.56 9900 0 -76496.958 0 -76496.958 -0.11896826 152160.56 10000 0 -76496.958 0 -76496.958 -0.12033372 152160.56 10100 0 -76496.958 0 -76496.958 -0.27264634 152160.56 10200 0 -76496.958 0 -76496.958 -0.21895488 152160.56 10300 0 -76496.958 0 -76496.958 -0.18105532 152160.56 10400 0 -76496.958 0 -76496.958 -0.14977568 152160.56 10500 0 -76496.958 0 -76496.958 -0.073063455 152160.55 10600 0 -76496.958 0 -76496.958 -0.086037623 152160.55 10700 0 -76496.958 0 -76496.958 -0.13331689 152160.56 10800 0 -76496.958 0 -76496.958 -0.14745652 152160.56 10900 0 -76496.958 0 -76496.958 -0.44764763 152160.58 11000 0 -76496.958 0 -76496.958 -0.1354941 152160.56 11100 0 -76496.958 0 -76496.958 -0.050422354 152160.55 11200 0 -76496.958 0 -76496.958 -0.27426046 152160.57 11300 0 -76496.958 0 -76496.958 -0.056061835 152160.55 11400 0 -76496.958 0 -76496.958 -0.39477316 152160.57 11500 0 -76496.958 0 -76496.958 -0.18251432 152160.56 11600 0 -76496.958 0 -76496.958 -0.72470215 152160.59 11700 0 -76496.958 0 -76496.958 -0.17930739 152160.56 11800 0 -76496.958 0 -76496.958 -0.071699316 152160.56 11900 0 -76496.958 0 -76496.958 -0.045964842 152160.55 12000 0 -76496.958 0 -76496.958 -0.083022695 152160.56 12100 0 -76496.958 0 -76496.958 -0.11713965 152160.56 12200 0 -76496.958 0 -76496.958 -0.40376377 152160.57 12300 0 -76496.958 0 -76496.958 -0.15866061 152160.56 12400 0 -76496.958 0 -76496.958 -0.1015949 152160.56 12500 0 -76496.958 0 -76496.958 -0.063999354 152160.56 12600 0 -76496.958 0 -76496.958 -0.07602498 152160.56 12700 0 -76496.958 0 -76496.958 -0.18932503 152160.56 12800 0 -76496.958 0 -76496.958 -0.17948313 152160.56 12900 0 -76496.958 0 -76496.958 -0.18036975 152160.56 13000 0 -76496.958 0 -76496.958 -0.18436494 152160.56 13100 0 -76496.958 0 -76496.958 -0.63751935 152160.59 13200 0 -76496.958 0 -76496.958 -0.063411451 152160.56 13300 0 -76496.958 0 -76496.958 -0.07710244 152160.56 13400 0 -76496.958 0 -76496.958 -0.1931682 152160.57 13500 0 -76496.958 0 -76496.958 -0.2201939 152160.57 13600 0 -76496.958 0 -76496.958 -0.13464087 152160.56 13700 0 -76496.958 0 -76496.958 -0.14257208 152160.56 13800 0 -76496.958 0 -76496.958 -0.07274374 152160.56 13900 0 -76496.958 0 -76496.958 -0.1225721 152160.56 14000 0 -76496.958 0 -76496.958 -0.054695869 152160.56 14100 0 -76496.958 0 -76496.958 -0.084359298 152160.56 14200 0 -76496.958 0 -76496.958 -0.075938291 152160.56 14300 0 -76496.958 0 -76496.958 -0.090850539 152160.56 14400 0 -76496.958 0 -76496.958 -0.079459892 152160.56 14500 0 -76496.958 0 -76496.958 -0.068419133 152160.56 14600 0 -76496.958 0 -76496.958 -0.21166255 152160.57 14700 0 -76496.958 0 -76496.958 -0.50408508 152160.59 14800 0 -76496.958 0 -76496.958 -0.10935584 152160.56 14900 0 -76496.958 0 -76496.958 -0.08085123 152160.56 15000 0 -76496.958 0 -76496.958 -0.18126668 152160.57 15100 0 -76496.958 0 -76496.958 -0.10687558 152160.56 15200 0 -76496.958 0 -76496.958 -0.056022006 152160.56 15300 0 -76496.958 0 -76496.958 -0.31899893 152160.58 15400 0 -76496.958 0 -76496.958 -0.083940461 152160.56 15500 0 -76496.958 0 -76496.958 -0.057696623 152160.56 15600 0 -76496.958 0 -76496.958 -0.053634778 152160.56 15700 0 -76496.958 0 -76496.958 -0.58491833 152160.59 15800 0 -76496.958 0 -76496.958 -0.059417671 152160.56 15900 0 -76496.958 0 -76496.958 -0.073934315 152160.56 16000 0 -76496.958 0 -76496.958 -0.081773072 152160.56 16100 0 -76496.958 0 -76496.958 -0.33053512 152160.58 16200 0 -76496.958 0 -76496.958 -0.35075519 152160.58 16300 0 -76496.958 0 -76496.958 -0.092282728 152160.56 16400 0 -76496.958 0 -76496.958 -0.13017595 152160.57 16500 0 -76496.958 0 -76496.958 -0.16005977 152160.57 16600 0 -76496.958 0 -76496.958 -0.1209756 152160.57 16700 0 -76496.958 0 -76496.958 -0.19320469 152160.57 16800 0 -76496.958 0 -76496.958 -0.16427126 152160.57 16900 0 -76496.958 0 -76496.958 -0.20526114 152160.56 17000 0 -76496.958 0 -76496.958 -0.036174925 152160.56 17100 0 -76496.958 0 -76496.958 -0.11869705 152160.57 17200 0 -76496.958 0 -76496.958 -0.11344836 152160.57 17300 0 -76496.958 0 -76496.958 -0.17293713 152160.57 17400 0 -76496.958 0 -76496.958 -0.026924729 152160.56 17500 0 -76496.958 0 -76496.958 -0.03548527 152160.56 17600 0 -76496.958 0 -76496.958 -0.035517938 152160.56 17700 0 -76496.958 0 -76496.958 -0.025282457 152160.56 17800 0 -76496.958 0 -76496.958 -0.034773248 152160.56 17900 0 -76496.958 0 -76496.958 -0.041999924 152160.56 18000 0 -76496.958 0 -76496.958 -0.40471004 152160.59 18100 0 -76496.958 0 -76496.958 -0.41276011 152160.58 18200 0 -76496.958 0 -76496.958 0.0038768473 152160.57 18300 0 -76496.958 0 -76496.958 -0.00556986 152160.56 18400 0 -76496.958 0 -76496.958 -0.21246671 152160.57 18500 0 -76496.958 0 -76496.958 -0.34098373 152160.58 18600 0 -76496.958 0 -76496.958 0.011633028 152160.56 18700 0 -76496.958 0 -76496.958 0.0094581365 152160.56 18800 0 -76496.958 0 -76496.958 0.013067778 152160.56 18900 0 -76496.958 0 -76496.958 0.0011494317 152160.58 19000 0 -76496.958 0 -76496.958 0.0097895589 152160.58 19100 0 -76496.958 0 -76496.958 0.0066688711 152160.58 19200 0 -76496.958 0 -76496.958 -0.038268158 152160.58 19300 0 -76496.958 0 -76496.958 -0.0016652947 152160.58 19400 0 -76496.958 0 -76496.958 0.026786896 152160.58 19500 0 -76496.958 0 -76496.958 0.23246191 152160.57 19600 0 -76496.958 0 -76496.958 0.020399819 152160.58 19700 0 -76496.958 0 -76496.958 -0.028222162 152160.58 19800 0 -76496.958 0 -76496.958 -0.03505635 152160.58 19900 0 -76496.958 0 -76496.958 0.069952834 152160.57 20000 0 -76496.958 0 -76496.958 -0.026417109 152160.58 20100 0 -76496.958 0 -76496.958 0.083800707 152160.57 20200 0 -76496.958 0 -76496.958 0.02194876 152160.58 20300 0 -76496.958 0 -76496.958 0.029775253 152160.58 20400 0 -76496.958 0 -76496.958 -0.025546429 152160.58 20500 0 -76496.958 0 -76496.958 -0.018524927 152160.58 20600 0 -76496.958 0 -76496.958 0.032222248 152160.58 20700 0 -76496.958 0 -76496.958 0.005665716 152160.58 20800 0 -76496.958 0 -76496.958 -0.0047775118 152160.58 20900 0 -76496.958 0 -76496.958 -0.003722113 152160.58 21000 0 -76496.958 0 -76496.958 0.0025633806 152160.58 21095 0 -76496.958 0 -76496.958 0.068843114 152160.57 Loop time of 223.376 on 32 procs for 16341 steps with 8640 atoms 81.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.9583543 -76496.9584423 -76496.9584423 Force two-norm initial, final = 0.042184 0.0179099 Force max component initial, final = 0.0408494 0.0172412 Final line search alpha, max atom move = 5.32522e-05 9.18129e-07 Iterations, force evaluations = 16341 35540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.26 | 135.51 | 143.04 | 43.1 | 60.67 Neigh | 22.991 | 50.103 | 59.306 | 178.3 | 22.43 Comm | 15.209 | 27.801 | 59.536 | 289.7 | 12.45 Output | 0.015876 | 0.016128 | 0.017303 | 0.2 | 0.01 Modify | 0.047125 | 0.088121 | 0.13277 | 8.3 | 0.04 Other | | 9.854 | | | 4.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 27214 Dangerous builds = 26433 print "GAMMA: $a $b ${ener}" GAMMA: 1 46 -76496.9584423255 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 47*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-47y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.798 0 -76376.798 -353.82367 100 0 -76437.411 0 -76437.411 -382.69989 200 0 -76460.174 0 -76460.174 -2173.7155 300 0 -76476.46 0 -76476.46 -2173.1866 400 0 -76490.161 0 -76490.161 -4053.8894 500 0 -76495.373 0 -76495.373 -2411.2887 600 0 -76496.699 0 -76496.699 -237.3012 700 0 -76496.735 0 -76496.735 235.42803 800 0 -76496.741 0 -76496.741 378.3367 900 0 -76496.745 0 -76496.745 531.53665 1000 0 -76496.745 0 -76496.745 541.63147 1100 0 -76496.746 0 -76496.746 582.89917 1200 0 -76496.747 0 -76496.747 634.65039 1300 0 -76496.747 0 -76496.747 645.24458 1400 0 -76496.747 0 -76496.747 655.03656 1500 0 -76496.747 0 -76496.747 686.84099 1600 0 -76496.747 0 -76496.747 701.1775 1700 0 -76496.747 0 -76496.747 708.91813 1800 0 -76496.747 0 -76496.747 709.87928 1900 0 -76496.747 0 -76496.747 711.88846 2000 0 -76496.747 0 -76496.747 713.37322 2100 0 -76496.747 0 -76496.747 714.35488 2200 0 -76496.747 0 -76496.747 716.25862 2300 0 -76496.747 0 -76496.747 717.7191 2400 0 -76496.747 0 -76496.747 717.89579 2500 0 -76496.747 0 -76496.747 718.38199 2600 0 -76496.747 0 -76496.747 718.59343 2700 0 -76496.747 0 -76496.747 718.72414 2800 0 -76496.747 0 -76496.747 718.85593 2900 0 -76496.747 0 -76496.747 719.02645 3000 0 -76496.747 0 -76496.747 719.19255 3100 0 -76496.747 0 -76496.747 719.36895 3200 0 -76496.747 0 -76496.747 719.56758 3300 0 -76496.747 0 -76496.747 719.60331 3400 0 -76496.747 0 -76496.747 719.70944 3424 0 -76496.747 0 -76496.747 719.71395 Loop time of 54.5945 on 32 procs for 3424 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.7977377 -76496.7469602 -76496.7469602 Force two-norm initial, final = 30.5193 9.39909e-05 Force max component initial, final = 3.71591 1.76895e-05 Final line search alpha, max atom move = 1 1.76895e-05 Iterations, force evaluations = 3424 12502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.956 | 44.787 | 49.899 | 91.6 | 82.04 Neigh | 0.0042369 | 0.0092251 | 0.011091 | 2.4 | 0.02 Comm | 3.3694 | 7.935 | 19.368 | 192.4 | 14.53 Output | 0.0033076 | 0.0033698 | 0.0035672 | 0.1 | 0.01 Modify | 0.017126 | 0.03191 | 0.047306 | 4.7 | 0.06 Other | | 1.828 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2627.75 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.3 ave 39741 max 17805 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089963 Ave neighs/atom = 126.153 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3424 0 -76496.747 0 -76496.747 719.71395 3425 0 -76496.747 0 -76496.747 719.71558 Loop time of 0.0255952 on 32 procs for 1 steps with 8640 atoms 57.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7469602 -76496.7469602 -76496.7469602 Force two-norm initial, final = 9.39909e-05 7.60041e-05 Force max component initial, final = 1.76895e-05 1.38029e-05 Final line search alpha, max atom move = 1 1.38029e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080237 | 0.011403 | 0.012804 | 1.5 | 44.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084686 | 0.0020985 | 0.0052075 | 3.2 | 8.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.8678e-06 | 1.5736e-05 | 0.1 | 0.03 Other | | 0.01209 | | | 47.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39753 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3425 0 -76496.747 0 -76496.747 719.71558 152119.73 3500 0 -76496.932 0 -76496.932 0.23629072 152160.02 3600 0 -76496.933 0 -76496.933 -0.038496504 152160.23 3700 0 -76496.933 0 -76496.933 -0.31835214 152160.21 3800 0 -76496.933 0 -76496.933 0.025328414 152160.19 3900 0 -76496.933 0 -76496.933 0.08210267 152160.17 4000 0 -76496.933 0 -76496.933 -0.91652707 152160.29 4100 0 -76496.933 0 -76496.933 -0.79584632 152160.26 4200 0 -76496.933 0 -76496.933 0.031808795 152160.38 4300 0 -76496.933 0 -76496.933 -1.3004388 152160.43 4400 0 -76496.933 0 -76496.933 -0.004334315 152160.39 4500 0 -76496.933 0 -76496.933 0.9902882 152160.4 4600 0 -76496.933 0 -76496.933 0.11073341 152160.47 4700 0 -76496.933 0 -76496.933 -0.012082627 152160.54 4800 0 -76496.933 0 -76496.933 0.07140723 152160.56 4900 0 -76496.933 0 -76496.933 -0.024648717 152160.58 5000 0 -76496.933 0 -76496.933 0.091920401 152160.58 5100 0 -76496.933 0 -76496.933 -0.14286195 152160.59 5200 0 -76496.933 0 -76496.933 -0.017275942 152160.6 5300 0 -76496.933 0 -76496.933 -0.09764191 152160.6 5400 0 -76496.933 0 -76496.933 0.95122594 152160.54 5500 0 -76496.933 0 -76496.933 -0.10781142 152160.65 5600 0 -76496.933 0 -76496.933 -0.065206972 152160.66 5700 0 -76496.933 0 -76496.933 -0.0088429015 152160.64 5800 0 -76496.933 0 -76496.933 -0.025041655 152160.65 5900 0 -76496.933 0 -76496.933 -0.37416435 152160.68 6000 0 -76496.933 0 -76496.933 -0.0061348529 152160.69 6100 0 -76496.933 0 -76496.933 -0.036655807 152160.69 6200 0 -76496.933 0 -76496.933 -1.0436095 152160.77 6300 0 -76496.933 0 -76496.933 -0.082176827 152160.71 6400 0 -76496.933 0 -76496.933 0.30018812 152160.83 6500 0 -76496.933 0 -76496.933 -0.64620929 152160.88 6600 0 -76496.933 0 -76496.933 -0.85420036 152160.89 6700 0 -76496.933 0 -76496.933 0.26633204 152160.82 6800 0 -76496.933 0 -76496.933 0.01144896 152160.83 6900 0 -76496.933 0 -76496.933 -0.11962578 152160.84 7000 0 -76496.933 0 -76496.933 0.012867907 152160.83 7100 0 -76496.933 0 -76496.933 -0.40038961 152160.85 7200 0 -76496.933 0 -76496.933 -0.055863582 152160.83 7300 0 -76496.933 0 -76496.933 0.15661742 152160.82 7400 0 -76496.933 0 -76496.933 -0.0066977504 152160.83 7500 0 -76496.933 0 -76496.933 0.33351111 152160.8 7600 0 -76496.933 0 -76496.933 -0.031875092 152160.82 7700 0 -76496.933 0 -76496.933 0.0078543987 152160.81 7800 0 -76496.933 0 -76496.933 0.033829741 152160.81 7900 0 -76496.933 0 -76496.933 -0.018591137 152160.81 8000 0 -76496.933 0 -76496.933 -0.031350896 152160.81 8100 0 -76496.933 0 -76496.933 0.93855232 152160.76 8200 0 -76496.933 0 -76496.933 -0.032468703 152160.81 8300 0 -76496.933 0 -76496.933 0.11665476 152160.8 8400 0 -76496.933 0 -76496.933 -0.12776205 152160.81 8500 0 -76496.933 0 -76496.933 0.64714069 152160.77 8600 0 -76496.933 0 -76496.933 -0.00639074 152160.81 8700 0 -76496.933 0 -76496.933 0.014049043 152160.8 8800 0 -76496.933 0 -76496.933 0.049471766 152160.8 8900 0 -76496.933 0 -76496.933 0.076632855 152160.8 9000 0 -76496.933 0 -76496.933 -0.011189418 152160.8 9100 0 -76496.933 0 -76496.933 0.012487486 152160.8 9200 0 -76496.933 0 -76496.933 0.040747675 152160.8 9300 0 -76496.933 0 -76496.933 0.09309906 152160.8 9400 0 -76496.933 0 -76496.933 0.056577575 152160.8 9500 0 -76496.933 0 -76496.933 0.26706908 152160.79 9600 0 -76496.933 0 -76496.933 0.016980022 152160.8 9700 0 -76496.933 0 -76496.933 0.076138298 152160.8 9800 0 -76496.933 0 -76496.933 0.035583716 152160.8 9900 0 -76496.933 0 -76496.933 0.025410103 152160.8 10000 0 -76496.933 0 -76496.933 0.055733753 152160.8 10100 0 -76496.933 0 -76496.933 0.2926331 152160.79 10200 0 -76496.933 0 -76496.933 0.16273959 152160.78 10300 0 -76496.933 0 -76496.933 0.035787096 152160.8 10400 0 -76496.933 0 -76496.933 0.068641127 152160.79 10500 0 -76496.933 0 -76496.933 0.062954684 152160.8 10600 0 -76496.933 0 -76496.933 0.12280511 152160.79 10700 0 -76496.933 0 -76496.933 0.080477194 152160.8 10800 0 -76496.933 0 -76496.933 0.050973543 152160.8 10900 0 -76496.933 0 -76496.933 0.077386501 152160.8 11000 0 -76496.933 0 -76496.933 0.057874474 152160.79 11100 0 -76496.933 0 -76496.933 0.047625291 152160.79 11200 0 -76496.933 0 -76496.933 0.033825403 152160.8 11300 0 -76496.933 0 -76496.933 0.04524917 152160.8 11400 0 -76496.933 0 -76496.933 0.25624153 152160.78 11500 0 -76496.933 0 -76496.933 0.076408859 152160.8 11600 0 -76496.933 0 -76496.933 0.063995713 152160.8 11700 0 -76496.933 0 -76496.933 0.066811695 152160.8 11800 0 -76496.933 0 -76496.933 0.038623984 152160.8 11900 0 -76496.933 0 -76496.933 0.041752519 152160.8 12000 0 -76496.933 0 -76496.933 0.05713363 152160.8 12100 0 -76496.933 0 -76496.933 0.043631905 152160.8 12200 0 -76496.933 0 -76496.933 0.045900004 152160.8 12300 0 -76496.933 0 -76496.933 0.075366657 152160.8 12400 0 -76496.933 0 -76496.933 0.043023881 152160.8 12500 0 -76496.933 0 -76496.933 0.16459173 152160.79 12600 0 -76496.933 0 -76496.933 0.070604475 152160.8 12700 0 -76496.933 0 -76496.933 0.04719462 152160.8 12800 0 -76496.933 0 -76496.933 0.067828577 152160.8 12900 0 -76496.933 0 -76496.933 0.072333916 152160.8 13000 0 -76496.933 0 -76496.933 0.037501121 152160.8 13100 0 -76496.933 0 -76496.933 0.089445196 152160.8 13200 0 -76496.933 0 -76496.933 0.030668183 152160.8 13300 0 -76496.933 0 -76496.933 0.038384009 152160.8 13400 0 -76496.933 0 -76496.933 0.098873976 152160.79 13500 0 -76496.933 0 -76496.933 0.030582724 152160.8 13600 0 -76496.933 0 -76496.933 0.15456104 152160.79 13700 0 -76496.933 0 -76496.933 0.098210217 152160.79 13800 0 -76496.933 0 -76496.933 0.025747832 152160.8 13900 0 -76496.933 0 -76496.933 0.038275008 152160.8 14000 0 -76496.933 0 -76496.933 0.07144848 152160.8 14100 0 -76496.933 0 -76496.933 0.12469175 152160.79 14200 0 -76496.933 0 -76496.933 0.10990209 152160.79 14300 0 -76496.933 0 -76496.933 0.023674773 152160.8 14400 0 -76496.933 0 -76496.933 0.034077698 152160.8 14500 0 -76496.933 0 -76496.933 0.094405355 152160.8 14600 0 -76496.933 0 -76496.933 0.048386141 152160.8 14700 0 -76496.933 0 -76496.933 0.088342818 152160.8 14800 0 -76496.933 0 -76496.933 0.061660104 152160.8 14900 0 -76496.933 0 -76496.933 0.03000593 152160.8 15000 0 -76496.933 0 -76496.933 0.041090029 152160.8 15100 0 -76496.933 0 -76496.933 0.069273561 152160.8 15200 0 -76496.933 0 -76496.933 0.017195638 152160.8 15300 0 -76496.933 0 -76496.933 0.040388408 152160.8 15400 0 -76496.933 0 -76496.933 0.071322298 152160.8 15500 0 -76496.933 0 -76496.933 0.039729937 152160.8 15600 0 -76496.933 0 -76496.933 0.1136833 152160.79 15700 0 -76496.933 0 -76496.933 0.052373952 152160.8 15800 0 -76496.933 0 -76496.933 0.030777971 152160.8 15900 0 -76496.933 0 -76496.933 0.063826466 152160.8 16000 0 -76496.933 0 -76496.933 0.043974384 152160.8 16100 0 -76496.933 0 -76496.933 0.27623408 152160.79 16200 0 -76496.933 0 -76496.933 0.050823819 152160.8 16300 0 -76496.933 0 -76496.933 0.051249824 152160.8 16400 0 -76496.933 0 -76496.933 0.084791286 152160.8 16500 0 -76496.933 0 -76496.933 0.07504889 152160.8 16600 0 -76496.933 0 -76496.933 0.058155604 152160.8 16700 0 -76496.933 0 -76496.933 0.032551533 152160.8 16800 0 -76496.933 0 -76496.933 0.22230959 152160.79 16900 0 -76496.933 0 -76496.933 0.079092035 152160.79 17000 0 -76496.933 0 -76496.933 0.044761067 152160.8 17100 0 -76496.933 0 -76496.933 0.079592819 152160.8 17200 0 -76496.933 0 -76496.933 0.041521047 152160.8 17300 0 -76496.933 0 -76496.933 0.050924043 152160.8 17400 0 -76496.933 0 -76496.933 0.078519533 152160.8 17500 0 -76496.933 0 -76496.933 0.054364621 152160.8 17600 0 -76496.933 0 -76496.933 0.031069672 152160.8 17700 0 -76496.933 0 -76496.933 0.030186913 152160.8 17800 0 -76496.933 0 -76496.933 0.040122252 152160.8 17900 0 -76496.933 0 -76496.933 0.060645391 152160.8 18000 0 -76496.933 0 -76496.933 0.040365811 152160.8 18098 0 -76460.26 0 -76460.26 -333.27517 152160.8 Loop time of 216.404 on 32 procs for 14673 steps with 8640 atoms 81.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7469602 -76496.9333372 -76460.2601244 Force two-norm initial, final = 331.398 57.3729 Force max component initial, final = 313.227 41.7976 Final line search alpha, max atom move = 0.000244141 0.0102045 Iterations, force evaluations = 14673 36253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.55 | 137.12 | 145.42 | 60.9 | 63.36 Neigh | 19.631 | 42.53 | 49.701 | 163.2 | 19.65 Comm | 14.991 | 27.123 | 60.257 | 305.6 | 12.53 Output | 0.014407 | 0.014598 | 0.01555 | 0.2 | 0.01 Modify | 0.052754 | 0.092237 | 0.14676 | 9.2 | 0.04 Other | | 9.525 | | | 4.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 23246 Dangerous builds = 21959 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18098 0 -76496.933 0 -76496.933 -0.033832546 152160.8 18100 0 -76496.933 0 -76496.933 -0.0019672439 152160.8 18200 0 -76496.933 0 -76496.933 0.013550627 152160.8 18300 0 -76496.933 0 -76496.933 0.0025805523 152160.8 18400 0 -76496.933 0 -76496.933 -0.54952987 152160.83 18500 0 -76496.933 0 -76496.933 -0.035384493 152160.8 18600 0 -76496.933 0 -76496.933 0.026195608 152160.8 18700 0 -76496.933 0 -76496.933 0.16534455 152160.8 18800 0 -76496.933 0 -76496.933 -0.0026433658 152160.8 18900 0 -76496.933 0 -76496.933 -0.24970284 152160.82 19000 0 -76496.933 0 -76496.933 -0.0043195921 152160.81 19100 0 -76496.933 0 -76496.933 0.0021696892 152160.81 19200 0 -76496.933 0 -76496.933 0.062858126 152160.81 19300 0 -76496.933 0 -76496.933 -0.033825725 152160.81 19400 0 -76496.933 0 -76496.933 -0.1242602 152160.82 19500 0 -76496.933 0 -76496.933 -0.048818356 152160.81 19600 0 -76496.933 0 -76496.933 -0.00046535021 152160.81 19700 0 -76496.933 0 -76496.933 0.031157792 152160.81 19800 0 -76496.933 0 -76496.933 0.022112603 152160.81 19900 0 -76496.933 0 -76496.933 0.0072900706 152160.81 20000 0 -76496.933 0 -76496.933 -0.00044763072 152160.81 20100 0 -76496.933 0 -76496.933 -0.0016178092 152160.81 20200 0 -76496.933 0 -76496.933 0.10115725 152160.81 20300 0 -76496.933 0 -76496.933 0.0076984393 152160.81 20400 0 -76496.933 0 -76496.933 0.10894421 152160.81 20500 0 -76496.933 0 -76496.933 -0.079226354 152160.82 20600 0 -76496.933 0 -76496.933 0.061763259 152160.81 20700 0 -76496.933 0 -76496.933 0.13199873 152160.8 20800 0 -76496.933 0 -76496.933 -0.012297023 152160.81 20900 0 -76496.933 0 -76496.933 -0.0075209301 152160.81 21000 0 -76496.933 0 -76496.933 0.00025007998 152160.81 21100 0 -76496.933 0 -76496.933 -0.0063478664 152160.81 21200 0 -76496.933 0 -76496.933 0.0081639987 152160.81 21300 0 -76496.933 0 -76496.933 -0.01020934 152160.81 21400 0 -76496.933 0 -76496.933 0.15861367 152160.8 21500 0 -76496.933 0 -76496.933 -0.092096 152160.82 21600 0 -76496.933 0 -76496.933 0.0086529488 152160.81 21700 0 -76496.933 0 -76496.933 -0.018303918 152160.81 21800 0 -76496.933 0 -76496.933 0.011182618 152160.81 21900 0 -76496.933 0 -76496.933 -0.0089983548 152160.81 22000 0 -76496.933 0 -76496.933 -0.0036540828 152160.81 22100 0 -76496.933 0 -76496.933 0.065983665 152160.81 22200 0 -76496.933 0 -76496.933 -0.025696876 152160.81 22300 0 -76496.933 0 -76496.933 -0.011719615 152160.81 22400 0 -76496.933 0 -76496.933 -0.080583595 152160.82 22500 0 -76496.933 0 -76496.933 -0.13349443 152160.82 22600 0 -76496.933 0 -76496.933 0.043141291 152160.81 22700 0 -76496.933 0 -76496.933 -0.046568112 152160.81 22800 0 -76496.933 0 -76496.933 0.004506955 152160.81 22900 0 -76496.933 0 -76496.933 -0.00046420867 152160.81 23000 0 -76496.933 0 -76496.933 -0.028051105 152160.81 23100 0 -76496.933 0 -76496.933 -0.011351367 152160.81 23200 0 -76496.933 0 -76496.933 0.046518675 152160.81 23300 0 -76496.933 0 -76496.933 -0.063149796 152160.82 23400 0 -76496.933 0 -76496.933 -0.014431118 152160.81 23500 0 -76496.933 0 -76496.933 0.0014445037 152160.81 23600 0 -76496.933 0 -76496.933 -0.040735293 152160.81 23700 0 -76496.933 0 -76496.933 0.090940892 152160.81 23800 0 -76496.933 0 -76496.933 -0.0018847258 152160.81 23900 0 -76496.933 0 -76496.933 0.049019211 152160.81 24000 0 -76496.933 0 -76496.933 -0.0076486302 152160.81 24100 0 -76496.933 0 -76496.933 0.0061296901 152160.81 24200 0 -76496.933 0 -76496.933 -0.069506507 152160.82 24300 0 -76496.933 0 -76496.933 0.02168513 152160.81 24400 0 -76496.933 0 -76496.933 0.005421497 152160.81 24500 0 -76496.933 0 -76496.933 -0.010859115 152160.81 24600 0 -76496.933 0 -76496.933 0.11269624 152160.81 24700 0 -76496.933 0 -76496.933 -0.0097966048 152160.81 24800 0 -76496.933 0 -76496.933 0.0043906212 152160.81 24900 0 -76496.933 0 -76496.933 -0.006266017 152160.81 25000 0 -76496.933 0 -76496.933 -0.082002681 152160.82 25100 0 -76496.933 0 -76496.933 -0.042490056 152160.81 25200 0 -76496.933 0 -76496.933 -0.014460174 152160.81 25300 0 -76496.933 0 -76496.933 -0.025455529 152160.81 25400 0 -76496.933 0 -76496.933 0.0060099043 152160.81 25500 0 -76496.933 0 -76496.933 -0.011270947 152160.81 25600 0 -76496.933 0 -76496.933 0.0085607519 152160.81 25700 0 -76496.933 0 -76496.933 0.071664409 152160.81 25800 0 -76496.933 0 -76496.933 -0.020428942 152160.81 25900 0 -76496.933 0 -76496.933 0.038712919 152160.81 26000 0 -76496.933 0 -76496.933 0.018739871 152160.81 26100 0 -76496.933 0 -76496.933 0.056253978 152160.81 26200 0 -76496.933 0 -76496.933 -0.042246887 152160.81 26300 0 -76496.933 0 -76496.933 -0.029561444 152160.81 26400 0 -76496.933 0 -76496.933 0.071564369 152160.81 26500 0 -76496.933 0 -76496.933 0.00032039581 152160.81 26600 0 -76496.933 0 -76496.933 0.082887076 152160.81 26700 0 -76496.933 0 -76496.933 0.087218037 152160.81 26800 0 -76496.933 0 -76496.933 -0.0034833926 152160.81 26900 0 -76496.933 0 -76496.933 0.0020639571 152160.81 27000 0 -76496.933 0 -76496.933 -0.010536358 152160.81 27100 0 -76496.933 0 -76496.933 -0.0068731454 152160.81 27200 0 -76496.933 0 -76496.933 -0.0055112309 152160.82 27300 0 -76496.933 0 -76496.933 -0.13414317 152160.82 27400 0 -76496.933 0 -76496.933 0.00090350068 152160.81 27500 0 -76496.933 0 -76496.933 -0.01893575 152160.82 27600 0 -76496.933 0 -76496.933 0.064695448 152160.81 27700 0 -76496.933 0 -76496.933 -0.032831386 152160.82 27800 0 -76496.933 0 -76496.933 -0.04212309 152160.82 27900 0 -76496.933 0 -76496.933 -0.033590487 152160.82 28000 0 -76496.933 0 -76496.933 -0.0057916711 152160.81 28100 0 -76496.933 0 -76496.933 -0.063704141 152160.82 28200 0 -76496.933 0 -76496.933 0.1025869 152160.81 28300 0 -76496.933 0 -76496.933 0.12267564 152160.81 28400 0 -76496.933 0 -76496.933 0.1333277 152160.81 28500 0 -76496.933 0 -76496.933 0.10217134 152160.81 28600 0 -76496.933 0 -76496.933 -0.0163347 152160.81 28700 0 -76496.933 0 -76496.933 0.026235768 152160.81 28800 0 -76496.933 0 -76496.933 -0.25933391 152160.83 28900 0 -76496.933 0 -76496.933 -0.0024306514 152160.81 29000 0 -76496.933 0 -76496.933 0.0037156594 152160.81 29100 0 -76496.933 0 -76496.933 0.011798085 152160.81 29200 0 -76496.933 0 -76496.933 -0.087374951 152160.82 29300 0 -76496.933 0 -76496.933 0.0079856891 152160.81 29400 0 -76496.933 0 -76496.933 0.0047862563 152160.81 29500 0 -76496.933 0 -76496.933 0.0070124328 152160.81 29600 0 -76496.933 0 -76496.933 0.10271392 152160.81 29700 0 -76496.933 0 -76496.933 0.025054206 152160.81 29800 0 -76496.933 0 -76496.933 0.035217516 152160.81 29900 0 -76496.933 0 -76496.933 0.011852112 152160.81 30000 0 -76496.933 0 -76496.933 -0.045122697 152160.82 30100 0 -76496.933 0 -76496.933 -0.026928691 152160.82 30200 0 -76496.933 0 -76496.933 -0.065056837 152160.82 30300 0 -76496.933 0 -76496.933 -0.0061838667 152160.81 30400 0 -76496.933 0 -76496.933 -0.0022531428 152160.81 30500 0 -76496.933 0 -76496.933 0.003244071 152160.81 30600 0 -76496.933 0 -76496.933 -0.019043289 152160.82 30700 0 -76496.933 0 -76496.933 -0.094329775 152160.82 30800 0 -76496.933 0 -76496.933 0.070499014 152160.81 30900 0 -76496.933 0 -76496.933 0.057785542 152160.81 31000 0 -76496.933 0 -76496.933 -0.014378354 152160.81 31100 0 -76496.933 0 -76496.933 0.0016791311 152160.81 31200 0 -76496.933 0 -76496.933 0.051231289 152160.81 31300 0 -76496.933 0 -76496.933 0.1182439 152160.81 31400 0 -76496.933 0 -76496.933 -0.075195735 152160.82 31500 0 -76496.933 0 -76496.933 0.0043452654 152160.81 31600 0 -76496.933 0 -76496.933 -0.093479888 152160.82 31700 0 -76496.933 0 -76496.933 -0.011212302 152160.81 31800 0 -76496.933 0 -76496.933 -0.00020843945 152160.81 31900 0 -76496.933 0 -76496.933 -0.004104618 152160.81 32000 0 -76496.933 0 -76496.933 -0.010502572 152160.81 32100 0 -76496.933 0 -76496.933 0.0015321823 152160.81 32200 0 -76496.933 0 -76496.933 0.0010986034 152160.81 32300 0 -76496.933 0 -76496.933 -0.76059061 152160.85 32400 0 -76496.933 0 -76496.933 -0.0016554603 152160.81 32500 0 -76496.933 0 -76496.933 0.012308632 152160.81 32600 0 -76496.933 0 -76496.933 -0.09391223 152160.82 32700 0 -76496.933 0 -76496.933 -0.0046466793 152160.81 32800 0 -76496.933 0 -76496.933 0.0035001039 152160.81 32900 0 -76496.933 0 -76496.933 -0.020962173 152160.81 33000 0 -76496.933 0 -76496.933 -0.010458724 152160.81 33100 0 -76496.933 0 -76496.933 -0.040523805 152160.82 33200 0 -76496.933 0 -76496.933 0.14082691 152160.81 33216 0 -76496.933 0 -76496.933 0.00016343817 152160.81 Loop time of 190.581 on 32 procs for 15118 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.9333372 -76496.9333568 -76496.9333568 Force two-norm initial, final = 0.00691791 9.79022e-05 Force max component initial, final = 0.00636413 2.58692e-05 Final line search alpha, max atom move = 1 2.58692e-05 Iterations, force evaluations = 15118 38958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.8 | 141.3 | 154.12 | 129.1 | 74.14 Neigh | 6.3127 | 13.674 | 15.973 | 92.6 | 7.17 Comm | 12.385 | 25.667 | 61.067 | 336.9 | 13.47 Output | 0.014873 | 0.015035 | 0.016038 | 0.2 | 0.01 Modify | 0.05561 | 0.10068 | 0.16392 | 10.1 | 0.05 Other | | 9.822 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 7474 Dangerous builds = 4962 print "GAMMA: $a $b ${ener}" GAMMA: 1 47 -76496.9333568295 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 48*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-48y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76376.507 0 -76376.507 -443.50368 100 0 -76437.634 0 -76437.634 -317.0406 200 0 -76458.629 0 -76458.629 -2012.3426 300 0 -76475.911 0 -76475.911 -2252.7692 400 0 -76489.493 0 -76489.493 -3797.866 500 0 -76493.173 0 -76493.173 -3563.5715 600 0 -76496.412 0 -76496.412 -963.93188 700 0 -76496.665 0 -76496.665 180.29606 800 0 -76496.676 0 -76496.676 393.08906 900 0 -76496.677 0 -76496.677 423.92093 1000 0 -76496.678 0 -76496.678 443.91938 1100 0 -76496.68 0 -76496.68 510.78249 1200 0 -76496.682 0 -76496.682 616.17489 1300 0 -76496.682 0 -76496.682 638.29076 1400 0 -76496.682 0 -76496.682 647.68932 1500 0 -76496.682 0 -76496.682 720.52527 1600 0 -76496.682 0 -76496.682 722.83138 1700 0 -76496.682 0 -76496.682 723.32279 1800 0 -76496.682 0 -76496.682 723.21285 1900 0 -76496.682 0 -76496.682 723.16446 2000 0 -76496.682 0 -76496.682 723.17004 2100 0 -76496.682 0 -76496.682 723.15182 2200 0 -76496.682 0 -76496.682 723.14526 2300 0 -76496.682 0 -76496.682 723.15615 2400 0 -76496.682 0 -76496.682 723.16047 2500 0 -76496.682 0 -76496.682 723.16209 2600 0 -76496.682 0 -76496.682 723.15775 2700 0 -76496.682 0 -76496.682 723.15408 2724 0 -76496.682 0 -76496.682 723.15924 Loop time of 38.1696 on 32 procs for 2724 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76376.5073085 -76496.682295 -76496.682295 Force two-norm initial, final = 31.6267 9.5745e-05 Force max component initial, final = 3.71591 2.24232e-05 Final line search alpha, max atom move = 1 2.24232e-05 Iterations, force evaluations = 2724 8701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.315 | 31.265 | 34.881 | 76.6 | 81.91 Neigh | 0.0042257 | 0.0092289 | 0.011094 | 2.4 | 0.02 Comm | 2.3031 | 5.5481 | 13.38 | 158.9 | 14.54 Output | 0.0026324 | 0.0026833 | 0.0028689 | 0.1 | 0.01 Modify | 0.011615 | 0.025941 | 0.039522 | 5.6 | 0.07 Other | | 1.319 | | | 3.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2621.38 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.7 ave 39704 max 17805 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090165 Ave neighs/atom = 126.177 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2724 0 -76496.682 0 -76496.682 723.15924 2729 0 -76496.682 0 -76496.682 723.15908 Loop time of 0.0610141 on 32 procs for 5 steps with 8640 atoms 68.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.682295 -76496.682295 -76496.682295 Force two-norm initial, final = 9.5745e-05 9.96918e-05 Force max component initial, final = 2.24232e-05 1.16225e-05 Final line search alpha, max atom move = 1 1.16225e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028446 | 0.039794 | 0.044144 | 2.8 | 65.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031152 | 0.0070798 | 0.017425 | 5.9 | 11.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 2.9206e-05 | 4.2915e-05 | 0.2 | 0.05 Other | | 0.01411 | | | 23.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2729 0 -76496.682 0 -76496.682 723.15908 152119.73 2800 0 -76496.87 0 -76496.87 1.5046147 152160.22 2900 0 -76496.87 0 -76496.87 3.2941909 152160.31 3000 0 -76496.87 0 -76496.87 -1.0464666 152160.4 3100 0 -76496.87 0 -76496.87 -0.42996775 152160.52 3200 0 -76496.871 0 -76496.871 -0.35860222 152160.53 3300 0 -76496.871 0 -76496.871 -0.59804523 152160.59 3400 0 -76496.871 0 -76496.871 -0.13934292 152160.57 3500 0 -76496.871 0 -76496.871 0.041263235 152160.66 3600 0 -76496.871 0 -76496.871 0.5991774 152160.65 3700 0 -76496.871 0 -76496.871 0.03029899 152160.67 3800 0 -76496.871 0 -76496.871 -2.6244659 152160.9 3900 0 -76496.871 0 -76496.871 -0.14022525 152160.76 4000 0 -76496.871 0 -76496.871 0.21082383 152160.81 4100 0 -76496.871 0 -76496.871 -2.4722987 152161.01 4200 0 -76496.871 0 -76496.871 -0.44671441 152160.85 4300 0 -76496.871 0 -76496.871 -0.16482252 152160.84 4400 0 -76496.871 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0 -76496.871 0 -76496.871 0.011819024 152161.04 26500 0 -76496.871 0 -76496.871 0.026982874 152161.04 26600 0 -76496.871 0 -76496.871 -0.00023643125 152161.04 26700 0 -76496.871 0 -76496.871 -0.080475323 152161.04 26800 0 -76496.871 0 -76496.871 0.045226954 152161.04 26900 0 -76496.871 0 -76496.871 5.6889262e-06 152161.04 27000 0 -76496.871 0 -76496.871 -0.051572893 152161.04 27100 0 -76496.871 0 -76496.871 0.0028716727 152161.04 27200 0 -76496.871 0 -76496.871 -0.0017647636 152161.04 27300 0 -76496.871 0 -76496.871 -0.001643565 152161.04 27400 0 -76496.871 0 -76496.871 0.00052086147 152161.04 27500 0 -76496.871 0 -76496.871 -0.00026767622 152161.04 27600 0 -76496.871 0 -76496.871 -0.018815475 152161.04 27700 0 -76496.871 0 -76496.871 0.025806823 152161.04 27800 0 -76496.871 0 -76496.871 -0.087043588 152161.04 27900 0 -76496.871 0 -76496.871 -0.014541022 152161.04 28000 0 -76496.871 0 -76496.871 -0.17373559 152161.05 28100 0 -76496.871 0 -76496.871 -0.011289573 152161.04 28200 0 -76496.871 0 -76496.871 -0.14266422 152161.05 28300 0 -76496.871 0 -76496.871 0.0013173358 152161.04 28400 0 -76496.871 0 -76496.871 0.0021647718 152161.04 28500 0 -76496.871 0 -76496.871 0.012149641 152161.04 28600 0 -76496.871 0 -76496.871 0.00063838207 152161.04 28700 0 -76496.871 0 -76496.871 -0.016529607 152161.04 28800 0 -76496.871 0 -76496.871 -0.011701143 152161.04 28900 0 -76496.871 0 -76496.871 0.014024444 152161.04 29000 0 -76496.871 0 -76496.871 0.013954161 152161.04 29100 0 -76496.871 0 -76496.871 0.01894493 152161.04 29200 0 -76496.871 0 -76496.871 0.00013409347 152161.04 29300 0 -76496.871 0 -76496.871 -0.033480539 152161.04 29400 0 -76496.871 0 -76496.871 0.20440751 152161.03 29500 0 -76496.871 0 -76496.871 0.02256318 152161.04 29600 0 -76496.871 0 -76496.871 -0.041651165 152161.04 29700 0 -76496.871 0 -76496.871 0.062426908 152161.03 29800 0 -76496.871 0 -76496.871 0.14568436 152161.03 29900 0 -76496.871 0 -76496.871 0.0022625254 152161.04 30000 0 -76496.871 0 -76496.871 -0.23344717 152161.05 30100 0 -76496.871 0 -76496.871 -0.010671369 152161.04 30200 0 -76496.871 0 -76496.871 -0.033929426 152161.04 30290 0 -76496.871 0 -76496.871 -0.00011646197 152161.04 Loop time of 368.782 on 32 procs for 27561 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.682295 -76496.871027 -76496.871027 Force two-norm initial, final = 333.346 8.43706e-05 Force max component initial, final = 315.012 1.97649e-05 Final line search alpha, max atom move = 1 1.97649e-05 Iterations, force evaluations = 27561 74928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.09 | 272.73 | 297.32 | 178.6 | 73.96 Neigh | 12.676 | 27.45 | 32.066 | 131.1 | 7.44 Comm | 24.076 | 49.573 | 118.04 | 468.7 | 13.44 Output | 0.027316 | 0.027614 | 0.029644 | 0.2 | 0.01 Modify | 0.11037 | 0.19612 | 0.30242 | 14.0 | 0.05 Other | | 18.8 | | | 5.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 15010 Dangerous builds = 10275 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30290 0 -76496.871 0 -76496.871 -0.00011646197 152161.04 30300 0 -76496.871 0 -76496.871 -0.00043212087 152161.04 30305 0 -76496.871 0 -76496.871 -0.00012978956 152161.04 Loop time of 0.155196 on 32 procs for 15 steps with 8640 atoms 75.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.871027 -76496.871027 -76496.871027 Force two-norm initial, final = 8.43689e-05 7.24756e-05 Force max component initial, final = 1.9762e-05 4.57226e-05 Final line search alpha, max atom move = 1 4.57226e-05 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082628 | 0.11213 | 0.12361 | 4.2 | 72.25 Neigh | 0.0016911 | 0.003669 | 0.004277 | 1.5 | 2.36 Comm | 0.0089929 | 0.01976 | 0.048421 | 9.8 | 12.73 Output | 9.4175e-05 | 0.00010177 | 0.00011206 | 0.0 | 0.07 Modify | 4.4346e-05 | 7.6875e-05 | 0.0001111 | 0.3 | 0.05 Other | | 0.01946 | | | 12.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 2 Dangerous builds = 1 print "GAMMA: $a $b ${ener}" GAMMA: 1 48 -76496.8710269722 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 49*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 4.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-49y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.53 0 -76375.53 -455.3545 100 0 -76437.932 0 -76437.932 -270.57959 200 0 -76459.246 0 -76459.246 -2145.6609 300 0 -76478.298 0 -76478.298 -2558.7777 400 0 -76489.766 0 -76489.766 -3847.7633 500 0 -76492.925 0 -76492.925 -3494.7065 600 0 -76496.13 0 -76496.13 -1057.6036 700 0 -76496.563 0 -76496.563 233.06808 800 0 -76496.579 0 -76496.579 630.06319 900 0 -76496.58 0 -76496.58 721.31478 1000 0 -76496.58 0 -76496.58 735.6118 1100 0 -76496.58 0 -76496.58 729.19863 1180 0 -76496.58 0 -76496.58 728.26739 Loop time of 8.35874 on 32 procs for 1180 steps with 8640 atoms 78.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.5297735 -76496.5801752 -76496.5801752 Force two-norm initial, final = 33.0022 9.78629e-05 Force max component initial, final = 3.71591 1.09153e-05 Final line search alpha, max atom move = 1 1.09153e-05 Iterations, force evaluations = 1180 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8339 | 6.7631 | 7.5046 | 35.4 | 80.91 Neigh | 0.0042348 | 0.0092298 | 0.011096 | 2.4 | 0.11 Comm | 0.6082 | 1.2451 | 2.8731 | 70.4 | 14.90 Output | 0.0010483 | 0.0010773 | 0.0011449 | 0.1 | 0.01 Modify | 0.0024958 | 0.004891 | 0.007364 | 1.9 | 0.06 Other | | 0.3353 | | | 4.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2621.38 ave 3000 max 1650 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069 ave 39710 max 17805 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090209 Ave neighs/atom = 126.182 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1180 0 -76496.58 0 -76496.58 728.26739 1181 0 -76496.58 0 -76496.58 728.26728 Loop time of 0.026769 on 32 procs for 1 steps with 8640 atoms 51.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5801752 -76496.5801752 -76496.5801752 Force two-norm initial, final = 9.78629e-05 5.6509e-05 Force max component initial, final = 1.09153e-05 9.73966e-06 Final line search alpha, max atom move = 1 9.73966e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080402 | 0.011432 | 0.012803 | 1.5 | 42.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087023 | 0.0020901 | 0.0051882 | 3.2 | 7.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.7693e-06 | 2.0742e-05 | 0.1 | 0.03 Other | | 0.01324 | | | 49.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1181 0 -76496.58 0 -76496.58 728.26728 152119.73 1200 0 -76496.77 0 -76496.77 2.9683537 152159.84 1300 0 -76496.771 0 -76496.771 -0.25497527 152160.25 1400 0 -76496.771 0 -76496.771 -0.50164898 152160.26 1500 0 -76496.771 0 -76496.771 0.7368322 152160.24 1600 0 -76496.771 0 -76496.771 -1.0585748 152160.37 1700 0 -76496.771 0 -76496.771 0.20182945 152160.37 1800 0 -76496.771 0 -76496.771 0.041958398 152160.38 1900 0 -76496.771 0 -76496.771 -0.47421802 152160.43 2000 0 -76496.771 0 -76496.771 -0.15434462 152160.44 2100 0 -76496.771 0 -76496.771 0.15226361 152160.43 2200 0 -76496.771 0 -76496.771 0.17564703 152160.45 2300 0 -76496.771 0 -76496.771 0.0269889 152160.49 2400 0 -76496.771 0 -76496.771 4.8556802 152160.21 2500 0 -76496.771 0 -76496.771 0.095298825 152160.51 2600 0 -76496.771 0 -76496.771 1.5705548 152160.52 2700 0 -76496.771 0 -76496.771 -0.37494249 152160.61 2800 0 -76496.771 0 -76496.771 -0.14863743 152160.66 2900 0 -76496.771 0 -76496.771 -0.44805788 152160.68 3000 0 -76496.771 0 -76496.771 0.43983686 152160.64 3100 0 -76496.771 0 -76496.771 -0.21301979 152160.66 3200 0 -76496.771 0 -76496.771 -0.24032476 152160.7 3300 0 -76496.771 0 -76496.771 -0.17769493 152160.68 3400 0 -76496.771 0 -76496.771 4.2506785 152160.45 3500 0 -76496.771 0 -76496.771 -0.8732453 152160.73 3600 0 -76496.771 0 -76496.771 0.35535805 152160.66 3700 0 -76496.771 0 -76496.771 -0.015003283 152160.68 3800 0 -76496.771 0 -76496.771 0.26559279 152160.67 3900 0 -76496.771 0 -76496.771 -0.013633178 152160.71 4000 0 -76496.771 0 -76496.771 0.32115067 152160.71 4100 0 -76496.771 0 -76496.771 0.0047828183 152160.71 4200 0 -76496.771 0 -76496.771 -0.033339279 152160.71 4300 0 -76496.771 0 -76496.771 0.0043761431 152160.71 4400 0 -76496.771 0 -76496.771 -1.7813336 152160.8 4500 0 -76496.771 0 -76496.771 0.80394992 152160.68 4600 0 -76496.771 0 -76496.771 -0.079123028 152160.73 4700 0 -76496.771 0 -76496.771 -0.30510377 152160.75 4800 0 -76496.771 0 -76496.771 0.66993504 152160.69 4900 0 -76496.771 0 -76496.771 -0.0040375618 152160.73 5000 0 -76496.771 0 -76496.771 0.32996967 152160.71 5100 0 -76496.772 0 -76496.772 -0.22428874 152160.75 5200 0 -76496.772 0 -76496.772 0.0069899734 152160.74 5300 0 -76496.772 0 -76496.772 0.0099210601 152160.74 5400 0 -76496.772 0 -76496.772 -0.018073285 152160.74 5500 0 -76496.772 0 -76496.772 -1.1551434 152160.8 5600 0 -76496.772 0 -76496.772 -1.6284568 152160.83 5700 0 -76496.772 0 -76496.772 -0.24615332 152160.75 5800 0 -76496.772 0 -76496.772 -0.37669575 152160.76 5900 0 -76496.772 0 -76496.772 -0.86766377 152160.79 6000 0 -76496.772 0 -76496.772 -1.091449 152160.8 6100 0 -76496.772 0 -76496.772 0.10644749 152160.75 6200 0 -76496.772 0 -76496.772 0.00231611 152160.75 6300 0 -76496.772 0 -76496.772 0.20311746 152160.74 6400 0 -76496.772 0 -76496.772 -0.00020654294 152160.75 6500 0 -76496.772 0 -76496.772 -0.015147875 152160.75 6600 0 -76496.772 0 -76496.772 0.02842223 152160.75 6700 0 -76496.772 0 -76496.772 0.31314815 152160.73 6800 0 -76496.772 0 -76496.772 -0.049545583 152160.75 6900 0 -76496.772 0 -76496.772 0.070132604 152160.75 7000 0 -76496.772 0 -76496.772 -0.10414422 152160.76 7100 0 -76496.772 0 -76496.772 0.25438262 152160.74 7200 0 -76496.772 0 -76496.772 -0.10825744 152160.76 7300 0 -76496.772 0 -76496.772 0.002369115 152160.75 7400 0 -76496.772 0 -76496.772 0.017203637 152160.75 7500 0 -76496.772 0 -76496.772 -0.15222139 152160.76 7600 0 -76496.772 0 -76496.772 0.037348573 152160.75 7700 0 -76496.772 0 -76496.772 0.03974092 152160.75 7800 0 -76496.772 0 -76496.772 -0.005714667 152160.75 7900 0 -76496.772 0 -76496.772 0.0022091192 152160.75 8000 0 -76496.772 0 -76496.772 0.0042590715 152160.75 8100 0 -76496.772 0 -76496.772 0.028691096 152160.75 8200 0 -76496.772 0 -76496.772 -0.0042253416 152160.75 8300 0 -76496.772 0 -76496.772 0.19956967 152160.74 8400 0 -76496.772 0 -76496.772 -0.1653428 152160.76 8500 0 -76496.772 0 -76496.772 0.0030584356 152160.75 8600 0 -76496.772 0 -76496.772 -0.00075449631 152160.75 8700 0 -76496.772 0 -76496.772 0.10553572 152160.75 8800 0 -76496.772 0 -76496.772 -0.0010054353 152160.75 8900 0 -76496.772 0 -76496.772 -0.068110817 152160.76 9000 0 -76496.772 0 -76496.772 0.030582325 152160.75 9100 0 -76496.772 0 -76496.772 -0.00023663137 152160.75 9200 0 -76496.772 0 -76496.772 -0.0057721904 152160.75 9300 0 -76496.772 0 -76496.772 0.013331366 152160.75 9400 0 -76496.772 0 -76496.772 0.0067257276 152160.75 9500 0 -76496.772 0 -76496.772 -0.0010102467 152160.75 9600 0 -76496.772 0 -76496.772 0.026196207 152160.75 9700 0 -76496.772 0 -76496.772 -0.10521126 152160.76 9800 0 -76496.772 0 -76496.772 0.0094039583 152160.75 9900 0 -76496.772 0 -76496.772 -0.037733553 152160.76 10000 0 -76496.772 0 -76496.772 -0.019768832 152160.75 10100 0 -76496.772 0 -76496.772 -0.022441099 152160.75 10125 0 -76496.772 0 -76496.772 -0.051888455 152160.76 Loop time of 132.044 on 32 procs for 8944 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.5801752 -76496.7715413 -76496.7715413 Force two-norm initial, final = 335.251 0.0125216 Force max component initial, final = 316.892 0.00955211 Final line search alpha, max atom move = 8.30694e-05 7.93488e-07 Iterations, force evaluations = 8944 26004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.841 | 95.283 | 103.35 | 97.2 | 72.16 Neigh | 5.8055 | 12.573 | 14.684 | 88.8 | 9.52 Comm | 8.8774 | 17.598 | 41.247 | 271.8 | 13.33 Output | 0.0088398 | 0.0091008 | 0.0098023 | 0.2 | 0.01 Modify | 0.042433 | 0.07149 | 0.1181 | 8.5 | 0.05 Other | | 6.511 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 6872 Dangerous builds = 5165 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10125 0 -76496.772 0 -76496.772 -0.051888455 152160.76 10200 0 -76496.772 0 -76496.772 -0.019246833 152160.75 10300 0 -76496.772 0 -76496.772 -0.056489525 152160.76 10400 0 -76496.772 0 -76496.772 0.0094802135 152160.75 10500 0 -76496.772 0 -76496.772 -0.055725936 152160.76 10600 0 -76496.772 0 -76496.772 -0.0011132013 152160.75 10700 0 -76496.772 0 -76496.772 -0.026314779 152160.75 10800 0 -76496.772 0 -76496.772 0.005194215 152160.75 10900 0 -76496.772 0 -76496.772 0.0013773891 152160.75 11000 0 -76496.772 0 -76496.772 0.0044335849 152160.75 11100 0 -76496.772 0 -76496.772 0.022560717 152160.75 11200 0 -76496.772 0 -76496.772 -0.046873734 152160.76 11300 0 -76496.772 0 -76496.772 0.0053948611 152160.75 11400 0 -76496.772 0 -76496.772 -0.085985333 152160.76 11500 0 -76496.772 0 -76496.772 -0.037937697 152160.76 11600 0 -76496.772 0 -76496.772 -0.028653507 152160.76 11700 0 -76496.772 0 -76496.772 -0.64631433 152160.79 11800 0 -76496.772 0 -76496.772 -0.16110267 152160.76 11900 0 -76496.772 0 -76496.772 -0.1523687 152160.76 12000 0 -76496.772 0 -76496.772 -0.0074843278 152160.75 12100 0 -76496.772 0 -76496.772 0.045145776 152160.75 12200 0 -76496.772 0 -76496.772 0.0015550715 152160.75 12300 0 -76496.772 0 -76496.772 -0.31906621 152160.77 12400 0 -76496.772 0 -76496.772 -0.014931883 152160.75 12500 0 -76496.772 0 -76496.772 -0.046624081 152160.76 12600 0 -76496.772 0 -76496.772 -0.027930646 152160.76 12700 0 -76496.772 0 -76496.772 0.010426394 152160.75 12800 0 -76496.772 0 -76496.772 -0.1664061 152160.76 12900 0 -76496.772 0 -76496.772 -0.0024644067 152160.75 13000 0 -76496.772 0 -76496.772 -0.0037315377 152160.75 13100 0 -76496.772 0 -76496.772 -0.0092552993 152160.75 13200 0 -76496.772 0 -76496.772 -0.025108896 152160.76 13300 0 -76496.772 0 -76496.772 -0.002870093 152160.75 13400 0 -76496.772 0 -76496.772 -0.044564505 152160.76 13500 0 -76496.772 0 -76496.772 -0.0034443732 152160.75 13600 0 -76496.772 0 -76496.772 -0.076259611 152160.76 13632 0 -76496.772 0 -76496.772 -0.01017986 152160.75 Loop time of 46.5503 on 32 procs for 3507 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7715413 -76496.7715424 -76496.7715424 Force two-norm initial, final = 0.0125279 0.00856051 Force max component initial, final = 0.0095617 0.00780499 Final line search alpha, max atom move = 0.000191878 1.49761e-06 Iterations, force evaluations = 3507 9482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.808 | 34.567 | 37.684 | 64.0 | 74.26 Neigh | 1.5591 | 3.3759 | 3.9433 | 46.0 | 7.25 Comm | 2.991 | 6.2341 | 14.902 | 167.5 | 13.39 Output | 0.0033827 | 0.0034712 | 0.0037014 | 0.1 | 0.01 Modify | 0.015851 | 0.025864 | 0.042432 | 5.0 | 0.06 Other | | 2.344 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39754 max 17960 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1846 Dangerous builds = 1244 print "GAMMA: $a $b ${ener}" GAMMA: 1 49 -76496.7715423664 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 1*0.1 variable dely equal $b*0.1 variable dely equal 50*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.1 ${dely} 0 units box displace_atoms TOP move 0.1 5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-1x-50y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.955 0 -76373.955 -393.364 100 0 -76438.209 0 -76438.209 -179.41126 200 0 -76458.219 0 -76458.219 -2085.401 300 0 -76475.959 0 -76475.959 -2406.9234 400 0 -76489.007 0 -76489.007 -3599.0587 500 0 -76493.089 0 -76493.089 -3356.3723 600 0 -76495.824 0 -76495.824 -1171.3844 700 0 -76496.432 0 -76496.432 428.86831 800 0 -76496.442 0 -76496.442 674.09216 900 0 -76496.442 0 -76496.442 722.63812 1000 0 -76496.442 0 -76496.442 734.94627 1100 0 -76496.442 0 -76496.442 733.07331 1200 0 -76496.442 0 -76496.442 732.37023 1300 0 -76496.442 0 -76496.442 732.31874 1400 0 -76496.442 0 -76496.442 732.26532 1443 0 -76496.442 0 -76496.442 732.23791 Loop time of 10.9518 on 32 procs for 1443 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.9553245 -76496.4422057 -76496.4422057 Force two-norm initial, final = 35.1851 8.77544e-05 Force max component initial, final = 3.71591 1.10038e-05 Final line search alpha, max atom move = 1 1.10038e-05 Iterations, force evaluations = 1443 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.375 | 8.8714 | 9.8324 | 40.7 | 81.00 Neigh | 0.0049891 | 0.011062 | 0.013275 | 2.7 | 0.10 Comm | 0.77614 | 1.595 | 3.6733 | 81.8 | 14.56 Output | 0.0013387 | 0.0013764 | 0.0014563 | 0.1 | 0.01 Modify | 0.0032597 | 0.0064373 | 0.0098526 | 2.2 | 0.06 Other | | 0.4666 | | | 4.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612.88 ave 3000 max 1642 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.6 ave 39699 max 17996 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090130 Ave neighs/atom = 126.172 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1443 0 -76496.442 0 -76496.442 732.23791 1444 0 -76496.442 0 -76496.442 732.23779 Loop time of 0.0264244 on 32 procs for 1 steps with 8640 atoms 55.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4422057 -76496.4422057 -76496.4422057 Force two-norm initial, final = 8.77544e-05 5.98353e-05 Force max component initial, final = 1.10038e-05 1.13528e-05 Final line search alpha, max atom move = 1 1.13528e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080938 | 0.011552 | 0.012998 | 1.6 | 43.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084329 | 0.0021267 | 0.0052221 | 3.3 | 8.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 7.0184e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01274 | | | 48.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.38 ave 2931 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39751 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1444 0 -76496.442 0 -76496.442 732.23779 152119.73 1500 0 -76496.634 0 -76496.634 0.53645203 152160.31 1600 0 -76496.634 0 -76496.634 0.32204097 152160.29 1700 0 -76496.634 0 -76496.634 0.65368929 152160.38 1800 0 -76496.635 0 -76496.635 -0.98980959 152160.5 1900 0 -76496.635 0 -76496.635 7.518985 152160.04 2000 0 -76496.635 0 -76496.635 2.8535312 152160.31 2100 0 -76496.635 0 -76496.635 -0.048502075 152160.53 2200 0 -76496.635 0 -76496.635 0.16980409 152160.57 2300 0 -76496.635 0 -76496.635 0.64977513 152160.54 2400 0 -76496.635 0 -76496.635 0.039887878 152160.58 2500 0 -76496.635 0 -76496.635 0.90375601 152160.56 2600 0 -76496.635 0 -76496.635 -1.1204523 152160.98 2700 0 -76496.635 0 -76496.635 -0.052264012 152160.92 2800 0 -76496.635 0 -76496.635 0.007056571 152160.92 2900 0 -76496.635 0 -76496.635 0.43076006 152160.91 3000 0 -76496.635 0 -76496.635 0.23549079 152160.9 3100 0 -76496.635 0 -76496.635 0.052086767 152160.9 3200 0 -76496.635 0 -76496.635 -0.077430349 152160.92 3300 0 -76496.635 0 -76496.635 -0.014909004 152160.91 3400 0 -76496.635 0 -76496.635 -0.23980168 152160.93 3500 0 -76496.635 0 -76496.635 -0.02924361 152160.91 3600 0 -76496.635 0 -76496.635 0.23587198 152160.9 3700 0 -76496.635 0 -76496.635 -0.0074811521 152160.9 3800 0 -76496.635 0 -76496.635 -0.12791806 152160.91 3900 0 -76496.635 0 -76496.635 -0.11796075 152160.84 4000 0 -76496.635 0 -76496.635 0.10191472 152160.86 4100 0 -76496.635 0 -76496.635 -0.9503553 152160.92 4200 0 -76496.635 0 -76496.635 -0.038241151 152160.87 4300 0 -76496.635 0 -76496.635 -0.081029741 152160.87 4400 0 -76496.635 0 -76496.635 -0.29443216 152160.88 4500 0 -76496.635 0 -76496.635 -1.4104257 152160.94 4600 0 -76496.635 0 -76496.635 0.0057709355 152160.87 4700 0 -76496.635 0 -76496.635 0.19520004 152160.86 4800 0 -76496.635 0 -76496.635 0.017774232 152160.87 4900 0 -76496.635 0 -76496.635 -0.013203302 152160.88 5000 0 -76496.635 0 -76496.635 0.71681726 152160.84 5100 0 -76496.635 0 -76496.635 -0.0030246855 152160.88 5200 0 -76496.635 0 -76496.635 0.0099566441 152160.88 5300 0 -76496.635 0 -76496.635 -0.043625088 152160.89 5400 0 -76496.635 0 -76496.635 0.10147886 152160.88 5500 0 -76496.635 0 -76496.635 -0.10493901 152160.89 5600 0 -76496.635 0 -76496.635 0.11374935 152160.88 5700 0 -76496.635 0 -76496.635 -0.092244027 152160.89 5800 0 -76496.635 0 -76496.635 -0.0068770023 152160.89 5900 0 -76496.635 0 -76496.635 0.062410086 152160.89 6000 0 -76496.635 0 -76496.635 -0.0021887115 152160.89 6100 0 -76496.635 0 -76496.635 -0.014373488 152160.89 6200 0 -76496.635 0 -76496.635 -0.005970242 152160.89 6300 0 -76496.635 0 -76496.635 0.047745989 152160.89 6400 0 -76496.635 0 -76496.635 -0.043103535 152160.89 6500 0 -76496.635 0 -76496.635 0.026668062 152160.89 6600 0 -76496.635 0 -76496.635 0.064086425 152160.89 6700 0 -76496.635 0 -76496.635 0.096033995 152160.89 6800 0 -76496.635 0 -76496.635 -0.0047364247 152160.89 6900 0 -76496.635 0 -76496.635 -0.31771435 152160.91 7000 0 -76496.635 0 -76496.635 0.010768933 152160.89 7100 0 -76496.635 0 -76496.635 -0.19318871 152160.9 7200 0 -76496.635 0 -76496.635 -0.016392634 152160.9 7300 0 -76496.635 0 -76496.635 -0.085297324 152160.9 7400 0 -76496.635 0 -76496.635 -0.00069894122 152160.89 7500 0 -76496.635 0 -76496.635 0.15955785 152160.89 7600 0 -76496.635 0 -76496.635 0.13037716 152160.89 7700 0 -76496.635 0 -76496.635 0.094846273 152160.89 7800 0 -76496.635 0 -76496.635 0.0079291077 152160.9 7900 0 -76496.635 0 -76496.635 -0.087186222 152160.9 8000 0 -76496.635 0 -76496.635 -0.2936695 152160.91 8100 0 -76496.635 0 -76496.635 -0.012318805 152160.9 8200 0 -76496.635 0 -76496.635 0.029285839 152160.9 8300 0 -76496.635 0 -76496.635 -0.24931044 152160.91 8400 0 -76496.635 0 -76496.635 -0.0083258484 152160.9 8500 0 -76496.635 0 -76496.635 0.0032543548 152160.9 8600 0 -76496.635 0 -76496.635 -0.10653507 152160.91 8700 0 -76496.635 0 -76496.635 0.019818428 152160.9 8800 0 -76496.635 0 -76496.635 0.14497101 152160.89 8900 0 -76496.635 0 -76496.635 0.44516241 152160.88 9000 0 -76496.635 0 -76496.635 0.033529453 152160.91 9100 0 -76496.635 0 -76496.635 -0.046463343 152160.91 9200 0 -76496.635 0 -76496.635 -0.0030658811 152160.91 9300 0 -76496.635 0 -76496.635 0.13240634 152160.9 9400 0 -76496.635 0 -76496.635 -0.0031115893 152160.91 9500 0 -76496.635 0 -76496.635 -0.030572472 152160.91 9600 0 -76496.635 0 -76496.635 0.00020329382 152160.91 9700 0 -76496.635 0 -76496.635 -0.014140477 152160.91 9800 0 -76496.635 0 -76496.635 -0.1094682 152160.91 9900 0 -76496.635 0 -76496.635 -0.00020254115 152160.91 10000 0 -76496.635 0 -76496.635 -0.0090962518 152160.91 10100 0 -76496.635 0 -76496.635 0.028283005 152160.91 10200 0 -76496.635 0 -76496.635 0.24454 152160.89 10300 0 -76496.635 0 -76496.635 0.0074185821 152160.91 10400 0 -76496.635 0 -76496.635 -0.13516375 152160.91 10500 0 -76496.635 0 -76496.635 -0.026264477 152160.91 10600 0 -76496.635 0 -76496.635 0.025527254 152160.91 10700 0 -76496.635 0 -76496.635 -0.0042877599 152160.91 10800 0 -76496.635 0 -76496.635 -0.0092366075 152160.91 10900 0 -76496.635 0 -76496.635 -0.11563508 152160.91 11000 0 -76496.635 0 -76496.635 0.0046518618 152160.91 11100 0 -76496.635 0 -76496.635 0.0027716467 152160.91 11200 0 -76496.635 0 -76496.635 0.003814298 152160.91 11300 0 -76496.635 0 -76496.635 0.004689718 152160.91 11400 0 -76496.635 0 -76496.635 -0.0012294111 152160.91 11500 0 -76496.635 0 -76496.635 0.012882625 152160.91 11600 0 -76496.635 0 -76496.635 0.0033146116 152160.91 11700 0 -76496.635 0 -76496.635 -0.0028198012 152160.91 11800 0 -76496.635 0 -76496.635 -0.040000459 152160.91 11900 0 -76496.635 0 -76496.635 -0.0014518759 152160.91 12000 0 -76496.635 0 -76496.635 0.024466399 152160.91 12100 0 -76496.635 0 -76496.635 -0.005910944 152160.91 12200 0 -76496.635 0 -76496.635 -0.051546188 152160.91 12300 0 -76496.635 0 -76496.635 -0.0031735517 152160.91 12400 0 -76496.635 0 -76496.635 0.0042199111 152160.91 12500 0 -76496.635 0 -76496.635 0.1155869 152160.9 12600 0 -76496.635 0 -76496.635 0.22750384 152160.89 12700 0 -76496.635 0 -76496.635 -0.0090266273 152160.91 12800 0 -76496.635 0 -76496.635 0.0011566827 152160.91 12900 0 -76496.635 0 -76496.635 -0.11781299 152160.91 13000 0 -76496.635 0 -76496.635 0.0062213049 152160.91 13100 0 -76496.635 0 -76496.635 -0.020392646 152160.91 13200 0 -76496.635 0 -76496.635 0.015043453 152160.91 13300 0 -76496.635 0 -76496.635 -0.00022273709 152160.91 13400 0 -76496.635 0 -76496.635 -0.0011567875 152160.91 13500 0 -76496.635 0 -76496.635 0.027219353 152160.9 13600 0 -76496.635 0 -76496.635 -0.21256234 152160.92 13700 0 -76496.635 0 -76496.635 0.0032915833 152160.91 13800 0 -76496.635 0 -76496.635 -0.013985995 152160.91 13900 0 -76496.635 0 -76496.635 -0.0022663765 152160.91 14000 0 -76496.635 0 -76496.635 -0.0027517387 152160.91 14100 0 -76496.635 0 -76496.635 -0.22473605 152160.92 14200 0 -76496.635 0 -76496.635 -0.0050955608 152160.91 14300 0 -76496.635 0 -76496.635 0.027353058 152160.9 14400 0 -76496.635 0 -76496.635 0.0093366046 152160.91 14500 0 -76496.635 0 -76496.635 0.087511278 152160.9 14600 0 -76496.635 0 -76496.635 -0.0053246498 152160.91 14700 0 -76496.635 0 -76496.635 -0.0024646246 152160.91 14800 0 -76496.635 0 -76496.635 -0.010780459 152160.91 14900 0 -76496.635 0 -76496.635 0.020232923 152160.9 15000 0 -76496.635 0 -76496.635 -0.043869896 152160.91 15100 0 -76496.635 0 -76496.635 -0.0052198694 152160.91 15200 0 -76496.635 0 -76496.635 0.017183953 152160.9 15300 0 -76496.635 0 -76496.635 0.099977079 152160.9 15400 0 -76496.635 0 -76496.635 0.0031359623 152160.91 15500 0 -76496.635 0 -76496.635 -0.00082184046 152160.91 15600 0 -76496.635 0 -76496.635 0.047478442 152160.9 15700 0 -76496.635 0 -76496.635 0.019018181 152160.9 15800 0 -76496.635 0 -76496.635 0.070851857 152160.9 15900 0 -76496.635 0 -76496.635 -0.002343408 152160.91 16000 0 -76496.635 0 -76496.635 -0.56504122 152160.94 16100 0 -76496.635 0 -76496.635 0.023614848 152160.9 16200 0 -76496.635 0 -76496.635 -0.035501959 152160.91 16300 0 -76496.635 0 -76496.635 0.0044781657 152160.91 16400 0 -76496.635 0 -76496.635 0.058893065 152160.9 16500 0 -76496.635 0 -76496.635 -0.039926607 152160.91 16600 0 -76496.635 0 -76496.635 -0.098408844 152160.91 16700 0 -76496.635 0 -76496.635 -0.020679303 152160.91 16800 0 -76496.635 0 -76496.635 -0.036240412 152160.91 16900 0 -76496.635 0 -76496.635 0.20474842 152160.89 17000 0 -76496.635 0 -76496.635 -0.026396114 152160.91 17100 0 -76496.635 0 -76496.635 -0.0010316499 152160.91 17200 0 -76496.635 0 -76496.635 0.053894111 152160.9 17300 0 -76496.635 0 -76496.635 0.013418967 152160.91 17400 0 -76496.635 0 -76496.635 -0.013940719 152160.91 17500 0 -76496.635 0 -76496.635 0.029773641 152160.9 17600 0 -76496.635 0 -76496.635 -0.03533027 152160.91 17700 0 -76496.635 0 -76496.635 -0.0037817773 152160.91 17800 0 -76496.635 0 -76496.635 0.24413901 152160.89 17900 0 -76496.635 0 -76496.635 0.011578603 152160.91 18000 0 -76496.635 0 -76496.635 -0.097416515 152160.91 18100 0 -76496.635 0 -76496.635 0.022635959 152160.9 18200 0 -76496.635 0 -76496.635 0.0021366973 152160.91 18300 0 -76496.635 0 -76496.635 0.094789571 152160.9 18400 0 -76496.635 0 -76496.635 -0.0091236054 152160.91 18500 0 -76496.635 0 -76496.635 0.00060949513 152160.91 18600 0 -76496.635 0 -76496.635 0.004478133 152160.91 18700 0 -76496.635 0 -76496.635 -0.012302033 152160.91 18800 0 -76496.635 0 -76496.635 -0.011586301 152160.91 18900 0 -76496.635 0 -76496.635 0.060321471 152160.9 19000 0 -76496.635 0 -76496.635 0.035002847 152160.9 19100 0 -76496.635 0 -76496.635 0.23733286 152160.89 19200 0 -76496.635 0 -76496.635 -0.0021654584 152160.91 19300 0 -76496.635 0 -76496.635 0.00059174114 152160.91 19400 0 -76496.635 0 -76496.635 -0.08113368 152160.91 19500 0 -76496.635 0 -76496.635 0.091230392 152160.9 19600 0 -76496.635 0 -76496.635 0.0055063655 152160.9 19700 0 -76496.635 0 -76496.635 0.097482538 152160.9 19800 0 -76496.635 0 -76496.635 -0.0090832831 152160.91 19900 0 -76496.635 0 -76496.635 0.0060439216 152160.9 20000 0 -76496.635 0 -76496.635 0.00021071067 152160.91 20100 0 -76496.635 0 -76496.635 -0.0079185134 152160.91 20200 0 -76496.635 0 -76496.635 -0.0017500349 152160.91 20300 0 -76496.635 0 -76496.635 -0.0040782354 152160.9 20400 0 -76496.635 0 -76496.635 6.9313796e-05 152160.91 20500 0 -76496.635 0 -76496.635 0.065452788 152160.9 20600 0 -76496.635 0 -76496.635 0.068776217 152160.9 20700 0 -76496.635 0 -76496.635 0.0074644551 152160.9 20800 0 -76496.635 0 -76496.635 0.0045395364 152160.9 20900 0 -76496.635 0 -76496.635 0.017173827 152160.9 21000 0 -76496.635 0 -76496.635 0.0063955325 152160.9 21100 0 -76496.635 0 -76496.635 -0.0033386171 152160.91 21200 0 -76496.635 0 -76496.635 -0.011913193 152160.91 21300 0 -76496.635 0 -76496.635 -0.0024133584 152160.9 21400 0 -76496.635 0 -76496.635 0.035393183 152160.9 21500 0 -76496.635 0 -76496.635 -0.14268161 152160.91 21600 0 -76496.635 0 -76496.635 -0.050363801 152160.91 21692 0 -76496.635 0 -76496.635 5.1193846e-05 152160.9 Loop time of 266.834 on 32 procs for 20248 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4422057 -76496.635012 -76496.635012 Force two-norm initial, final = 336.87 9.88104e-05 Force max component initial, final = 318.446 1.90519e-05 Final line search alpha, max atom move = 1 1.90519e-05 Iterations, force evaluations = 20248 54114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.76 | 197.36 | 215.18 | 152.1 | 73.97 Neigh | 8.993 | 19.776 | 23.118 | 111.3 | 7.41 Comm | 17.28 | 35.778 | 83.657 | 398.1 | 13.41 Output | 0.019867 | 0.020127 | 0.021649 | 0.2 | 0.01 Modify | 0.081613 | 0.14459 | 0.23076 | 12.4 | 0.05 Other | | 13.75 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 10826 Dangerous builds = 7470 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21692 0 -76496.635 0 -76496.635 5.1193846e-05 152160.9 21700 0 -76496.635 0 -76496.635 -0.079981817 152160.91 21800 0 -76496.635 0 -76496.635 -0.12609011 152160.91 21900 0 -76496.635 0 -76496.635 -0.065800064 152160.91 22000 0 -76496.635 0 -76496.635 -0.010957169 152160.91 22100 0 -76496.635 0 -76496.635 0.0013597236 152160.9 22200 0 -76496.635 0 -76496.635 -0.063560047 152160.91 22300 0 -76496.635 0 -76496.635 -0.0019039309 152160.9 22400 0 -76496.635 0 -76496.635 0.42392442 152160.88 22500 0 -76496.635 0 -76496.635 0.00040226707 152160.9 22600 0 -76496.635 0 -76496.635 -0.1821293 152160.91 22700 0 -76496.635 0 -76496.635 -0.011399772 152160.91 22800 0 -76496.635 0 -76496.635 -0.0042740852 152160.91 22900 0 -76496.635 0 -76496.635 0.067443024 152160.9 23000 0 -76496.635 0 -76496.635 -0.0052111463 152160.91 23100 0 -76496.635 0 -76496.635 0.047311597 152160.9 23200 0 -76496.635 0 -76496.635 -0.00049264711 152160.9 23300 0 -76496.635 0 -76496.635 0.043026461 152160.9 23400 0 -76496.635 0 -76496.635 0.14309817 152160.9 23500 0 -76496.635 0 -76496.635 -0.0067700051 152160.91 23600 0 -76496.635 0 -76496.635 0.020036805 152160.9 23700 0 -76496.635 0 -76496.635 -0.0021095349 152160.9 23800 0 -76496.635 0 -76496.635 -0.0040026461 152160.9 23900 0 -76496.635 0 -76496.635 -0.043166988 152160.91 24000 0 -76496.635 0 -76496.635 -0.00061864966 152160.9 24100 0 -76496.635 0 -76496.635 -0.20872661 152160.92 24200 0 -76496.635 0 -76496.635 0.00029102454 152160.9 24290 0 -76496.635 0 -76496.635 -6.5324899e-05 152160.9 Loop time of 28.4043 on 32 procs for 2598 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.635012 -76496.6350121 -76496.6350121 Force two-norm initial, final = 9.88097e-05 9.53367e-05 Force max component initial, final = 1.90491e-05 2.84236e-05 Final line search alpha, max atom move = 1 2.84236e-05 Iterations, force evaluations = 2598 5809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.439 | 21.168 | 23.139 | 51.4 | 74.52 Neigh | 0.84917 | 1.8673 | 2.1908 | 34.2 | 6.57 Comm | 1.8299 | 3.827 | 8.9802 | 131.0 | 13.47 Output | 0.0024376 | 0.0025332 | 0.0027175 | 0.1 | 0.01 Modify | 0.0087197 | 0.015406 | 0.023911 | 3.9 | 0.05 Other | | 1.524 | | | 5.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2939 max 1590 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39754 max 18147 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 1022 Dangerous builds = 642 print "GAMMA: $a $b ${ener}" GAMMA: 1 50 -76496.6350120627 undump OUT1 next b jump in.gamma-surf loopb next a jump in.gamma-surf loopa variable a loop 0 50 label loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 0*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-0y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.59 0 -76375.59 -377.01127 100 0 -76450.485 0 -76450.485 -1082.2069 200 0 -76470.215 0 -76470.215 -2605.2604 300 0 -76478.868 0 -76478.868 -2098.0908 400 0 -76481.872 0 -76481.872 -2219.3447 500 0 -76489.875 0 -76489.875 -3091.7755 600 0 -76493.883 0 -76493.883 -3207.5452 700 0 -76494.382 0 -76494.382 -2884.9181 800 0 -76494.673 0 -76494.673 -2662.1839 900 0 -76494.941 0 -76494.941 -2386.8956 1000 0 -76495.245 0 -76495.245 -1975.0812 1100 0 -76495.675 0 -76495.675 -1240.7769 1200 0 -76495.767 0 -76495.767 -1001.0239 1300 0 -76495.942 0 -76495.942 -251.51259 1400 0 -76495.958 0 -76495.958 -139.56618 1500 0 -76495.998 0 -76495.998 270.83872 1600 0 -76496.014 0 -76496.014 657.36983 1700 0 -76496.016 0 -76496.016 669.42608 1800 0 -76496.017 0 -76496.017 736.82647 1900 0 -76496.017 0 -76496.017 752.48574 2000 0 -76496.018 0 -76496.018 796.97997 2100 0 -76496.018 0 -76496.018 809.91012 2200 0 -76496.018 0 -76496.018 887.48468 2300 0 -76496.018 0 -76496.018 897.28205 2400 0 -76496.018 0 -76496.018 903.87291 2500 0 -76496.018 0 -76496.018 907.00774 2600 0 -76496.018 0 -76496.018 910.13095 2700 0 -76496.018 0 -76496.018 930.33652 2800 0 -76496.018 0 -76496.018 931.67813 2900 0 -76496.018 0 -76496.018 931.85593 3000 0 -76496.018 0 -76496.018 931.94443 3100 0 -76496.018 0 -76496.018 932.12505 3200 0 -76496.018 0 -76496.018 932.58478 3300 0 -76496.018 0 -76496.018 932.63287 3400 0 -76496.018 0 -76496.018 932.7031 3500 0 -76496.018 0 -76496.018 932.85627 3600 0 -76496.018 0 -76496.018 933.00271 3700 0 -76496.018 0 -76496.018 933.23612 3800 0 -76496.018 0 -76496.018 933.26397 3900 0 -76496.018 0 -76496.018 933.31403 3973 0 -76496.018 0 -76496.018 933.3023 Loop time of 77.1908 on 32 procs for 3973 steps with 8640 atoms 73.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.590389 -76496.0182603 -76496.0182603 Force two-norm initial, final = 30.3863 9.43198e-05 Force max component initial, final = 3.71591 2.93924e-05 Final line search alpha, max atom move = 1 2.93924e-05 Iterations, force evaluations = 3973 16229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.669 | 59.984 | 71.157 | 108.4 | 77.71 Neigh | 0.0055599 | 0.012964 | 0.016037 | 2.9 | 0.02 Comm | 4.2085 | 13.981 | 27.181 | 173.3 | 18.11 Output | 0.0037661 | 0.0038347 | 0.0041263 | 0.1 | 0.00 Modify | 0.023573 | 0.04755 | 0.075652 | 7.3 | 0.06 Other | | 3.161 | | | 4.10 Nlocal: 270 ave 330 max 161 min Histogram: 4 0 4 0 0 0 4 4 8 8 Nghost: 2608.12 ave 3000 max 1601 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34071.4 ave 42470 max 16926 min Histogram: 3 3 0 2 0 0 4 4 8 8 Total # of neighbors = 1090286 Ave neighs/atom = 126.191 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3973 0 -76496.018 0 -76496.018 933.3023 3975 0 -76496.018 0 -76496.018 933.30273 Loop time of 0.0344758 on 32 procs for 2 steps with 8640 atoms 63.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.0182603 -76496.0182603 -76496.0182603 Force two-norm initial, final = 9.43198e-05 8.02023e-05 Force max component initial, final = 2.93924e-05 1.92965e-05 Final line search alpha, max atom move = 1 1.92965e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012866 | 0.018411 | 0.020672 | 1.9 | 53.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013587 | 0.0033869 | 0.0081542 | 3.9 | 9.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 1.4722e-05 | 3.5048e-05 | 0.2 | 0.04 Other | | 0.01266 | | | 36.73 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2582.88 ave 2932 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.8 ave 39764 max 17073 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090648 Ave neighs/atom = 126.232 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3975 0 -76496.018 0 -76496.018 933.30273 152119.73 4000 0 -76496.169 0 -76496.169 -18.079421 152171.67 4100 0 -76496.17 0 -76496.17 -12.31434 152171.57 4200 0 -76496.17 0 -76496.17 0.15093352 152170.98 4300 0 -76496.17 0 -76496.17 -0.19129553 152171.01 4400 0 -76496.17 0 -76496.17 0.8372979 152171.13 4500 0 -76496.17 0 -76496.17 0.12549109 152171.15 4600 0 -76496.171 0 -76496.171 0.13037894 152171.17 4700 0 -76496.171 0 -76496.171 -0.013826294 152171.19 4800 0 -76496.171 0 -76496.171 0.13735407 152171.2 4900 0 -76496.171 0 -76496.171 0.039255761 152171.3 5000 0 -76496.171 0 -76496.171 -0.014871722 152171.29 5100 0 -76496.171 0 -76496.171 -0.84774211 152171.36 5200 0 -76496.171 0 -76496.171 0.020525457 152171.32 5300 0 -76496.171 0 -76496.171 -0.20963622 152171.33 5400 0 -76496.171 0 -76496.171 -2.0969247 152171.45 5500 0 -76496.171 0 -76496.171 0.022911521 152171.37 5600 0 -76496.171 0 -76496.171 0.11275121 152171.37 5700 0 -76496.171 0 -76496.171 0.0076715524 152171.38 5800 0 -76496.171 0 -76496.171 0.013843361 152171.39 5900 0 -76496.171 0 -76496.171 0.025384879 152171.38 6000 0 -76496.171 0 -76496.171 0.0029299052 152171.39 6100 0 -76496.171 0 -76496.171 0.52604247 152171.53 6200 0 -76496.171 0 -76496.171 0.040913853 152171.55 6300 0 -76496.171 0 -76496.171 -0.0018169667 152171.55 6400 0 -76496.171 0 -76496.171 -0.0012824946 152171.55 6500 0 -76496.171 0 -76496.171 -0.0091420406 152171.55 6600 0 -76496.171 0 -76496.171 0.0085038872 152171.55 6700 0 -76496.171 0 -76496.171 0.3368796 152171.53 6800 0 -76496.171 0 -76496.171 -0.004710086 152171.54 6900 0 -76496.171 0 -76496.171 0.037801616 152171.54 7000 0 -76496.171 0 -76496.171 -0.0071058459 152171.54 7100 0 -76496.171 0 -76496.171 -0.033230221 152171.54 7200 0 -76496.171 0 -76496.171 -0.00040592665 152171.54 7300 0 -76496.171 0 -76496.171 0.062789167 152171.53 7400 0 -76496.171 0 -76496.171 0.1433072 152171.53 7500 0 -76496.171 0 -76496.171 -0.0080595993 152171.54 7519 0 -76496.171 0 -76496.171 -0.43393379 152171.56 Loop time of 56.6223 on 32 procs for 3544 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.0182603 -76496.1705888 -76496.1705888 Force two-norm initial, final = 312.223 0.0716141 Force max component initial, final = 309.198 0.0437539 Final line search alpha, max atom move = 1.01543e-05 4.44289e-07 Iterations, force evaluations = 3544 11069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 40.469 | 44.901 | 65.9 | 71.47 Neigh | 2.1866 | 5.0613 | 5.9591 | 56.6 | 8.94 Comm | 3.3883 | 7.9868 | 17.735 | 163.5 | 14.11 Output | 0.0034904 | 0.0035715 | 0.0038433 | 0.1 | 0.01 Modify | 0.016245 | 0.02932 | 0.047134 | 5.9 | 0.05 Other | | 3.072 | | | 5.43 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2582.88 ave 2932 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.5 ave 39766 max 17073 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090640 Ave neighs/atom = 126.231 Neighbor list builds = 2774 Dangerous builds = 2060 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7519 0 -76496.171 0 -76496.171 -0.43393379 152171.56 7600 0 -76496.171 0 -76496.171 -0.096656557 152171.47 7700 0 -76496.171 0 -76496.171 0.066683048 152171.46 7800 0 -76496.171 0 -76496.171 -0.0067794312 152171.46 7900 0 -76496.171 0 -76496.171 -0.32362627 152171.48 8000 0 -76496.171 0 -76496.171 -0.0028277374 152171.47 8100 0 -76496.171 0 -76496.171 -0.040472371 152171.47 8200 0 -76496.171 0 -76496.171 -0.032877022 152171.47 8217 0 -76496.171 0 -76496.171 -0.062763112 152171.47 Loop time of 10.5536 on 32 procs for 698 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1705888 -76496.1705918 -76496.1705918 Force two-norm initial, final = 0.0716244 0.0139523 Force max component initial, final = 0.0437367 0.0104109 Final line search alpha, max atom move = 9.29555e-05 9.67746e-07 Iterations, force evaluations = 698 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9356 | 7.7021 | 8.5443 | 30.7 | 72.98 Neigh | 0.32642 | 0.75176 | 0.88622 | 21.7 | 7.12 Comm | 0.63844 | 1.4908 | 3.362 | 73.6 | 14.13 Output | 0.00066185 | 0.00068965 | 0.00074911 | 0.1 | 0.01 Modify | 0.0032299 | 0.0052851 | 0.0087583 | 2.1 | 0.05 Other | | 0.6031 | | | 5.71 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2582.88 ave 2932 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.5 ave 39766 max 17073 min Histogram: 2 4 0 2 0 0 0 0 3 21 Total # of neighbors = 1090640 Ave neighs/atom = 126.231 Neighbor list builds = 414 Dangerous builds = 275 print "GAMMA: $a $b ${ener}" GAMMA: 2 0 -76496.170591841 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 1*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-1y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.642 0 -76375.642 -325.94326 100 0 -76449.72 0 -76449.72 -943.46299 200 0 -76471.263 0 -76471.263 -2606.168 300 0 -76479.719 0 -76479.719 -2302.1317 400 0 -76489.248 0 -76489.248 -3536.9311 500 0 -76492.846 0 -76492.846 -3636.3738 600 0 -76494.688 0 -76494.688 -2795.8379 700 0 -76495.53 0 -76495.53 -1924.6631 800 0 -76496.091 0 -76496.091 -1427.4255 900 0 -76496.344 0 -76496.344 -835.30228 1000 0 -76496.733 0 -76496.733 -640.63659 1100 0 -76497.179 0 -76497.179 -545.06253 1200 0 -76497.243 0 -76497.243 -341.55981 1300 0 -76497.321 0 -76497.321 158.42013 1400 0 -76497.326 0 -76497.326 188.68145 1500 0 -76497.338 0 -76497.338 372.38248 1600 0 -76497.34 0 -76497.34 434.96515 1700 0 -76497.343 0 -76497.343 507.18892 1800 0 -76497.345 0 -76497.345 667.77586 1900 0 -76497.345 0 -76497.345 677.45409 2000 0 -76497.345 0 -76497.345 689.32237 2100 0 -76497.345 0 -76497.345 692.17371 2200 0 -76497.345 0 -76497.345 708.39842 2300 0 -76497.345 0 -76497.345 713.83995 2400 0 -76497.345 0 -76497.345 714.76553 2500 0 -76497.345 0 -76497.345 715.95445 2600 0 -76497.345 0 -76497.345 717.5021 2700 0 -76497.345 0 -76497.345 719.17556 2800 0 -76497.345 0 -76497.345 719.93559 2900 0 -76497.345 0 -76497.345 720.63237 3000 0 -76497.345 0 -76497.345 722.0183 3100 0 -76497.345 0 -76497.345 722.30248 3200 0 -76497.345 0 -76497.345 722.55591 3300 0 -76497.345 0 -76497.345 722.75731 3400 0 -76497.345 0 -76497.345 722.90085 3500 0 -76497.345 0 -76497.345 723.14303 3600 0 -76497.345 0 -76497.345 723.08045 3700 0 -76497.345 0 -76497.345 723.06621 3800 0 -76497.345 0 -76497.345 723.07628 3840 0 -76497.345 0 -76497.345 723.08174 Loop time of 54.2534 on 32 procs for 3840 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.6422423 -76497.3452354 -76497.3452354 Force two-norm initial, final = 30.5997 9.98729e-05 Force max component initial, final = 3.71591 1.6878e-05 Final line search alpha, max atom move = 1 1.6878e-05 Iterations, force evaluations = 3840 12621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32 | 44.442 | 49.216 | 90.4 | 81.91 Neigh | 0.0075603 | 0.016544 | 0.019666 | 3.2 | 0.03 Comm | 3.5127 | 7.9462 | 18.876 | 193.1 | 14.65 Output | 0.0036213 | 0.0037203 | 0.0039721 | 0.1 | 0.01 Modify | 0.023179 | 0.048387 | 0.068038 | 6.4 | 0.09 Other | | 1.797 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.88 ave 2933 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081 ave 39764 max 17953 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090592 Ave neighs/atom = 126.226 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3840 0 -76497.345 0 -76497.345 723.08174 3841 0 -76497.345 0 -76497.345 723.08406 Loop time of 0.0260421 on 32 procs for 1 steps with 8640 atoms 53.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3452354 -76497.3452354 -76497.3452354 Force two-norm initial, final = 9.98729e-05 8.96475e-05 Force max component initial, final = 1.6878e-05 1.62325e-05 Final line search alpha, max atom move = 1 1.62325e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007992 | 0.011286 | 0.012534 | 1.5 | 43.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087118 | 0.0020139 | 0.005065 | 3.3 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.4282e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01273 | | | 48.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3841 0 -76497.345 0 -76497.345 723.08406 152119.73 3900 0 -76497.528 0 -76497.528 -0.458794 152160.22 4000 0 -76497.529 0 -76497.529 0.58252017 152160.29 4100 0 -76497.529 0 -76497.529 -1.7207752 152160.43 4200 0 -76497.529 0 -76497.529 -0.03733811 152160.36 4300 0 -76497.529 0 -76497.529 -1.3290689 152160.42 4400 0 -76497.529 0 -76497.529 -0.030911215 152160.32 4500 0 -76497.529 0 -76497.529 -0.13413786 152160.42 4600 0 -76497.529 0 -76497.529 -0.24339087 152160.47 4700 0 -76497.529 0 -76497.529 -6.998148 152161.02 4800 0 -76497.529 0 -76497.529 0.12852066 152160.59 4900 0 -76497.529 0 -76497.529 2.0401074 152160.54 5000 0 -76497.529 0 -76497.529 -0.018603503 152160.64 5100 0 -76497.529 0 -76497.529 0.11924612 152160.66 5200 0 -76497.529 0 -76497.529 -0.049256172 152160.72 5300 0 -76497.529 0 -76497.529 -0.13831359 152160.68 5400 0 -76497.529 0 -76497.529 0.0023267234 152160.7 5500 0 -76497.529 0 -76497.529 -0.5321374 152160.71 5600 0 -76497.529 0 -76497.529 0.060892276 152160.7 5700 0 -76497.529 0 -76497.529 1.1505837 152160.65 5800 0 -76497.529 0 -76497.529 0.79504085 152160.67 5900 0 -76497.529 0 -76497.529 0.16839721 152160.71 6000 0 -76497.529 0 -76497.529 -0.0075609515 152160.72 6100 0 -76497.529 0 -76497.529 2.3894048 152160.6 6200 0 -76497.529 0 -76497.529 -0.25291129 152160.76 6300 0 -76497.529 0 -76497.529 0.0082344761 152160.74 6400 0 -76497.529 0 -76497.529 -0.61949457 152160.8 6500 0 -76497.529 0 -76497.529 0.020427256 152160.76 6600 0 -76497.529 0 -76497.529 -0.46525756 152160.8 6700 0 -76497.529 0 -76497.529 -0.0080213203 152160.78 6800 0 -76497.529 0 -76497.529 -0.26626425 152160.97 6900 0 -76497.529 0 -76497.529 -0.3750987 152160.97 7000 0 -76497.529 0 -76497.529 -0.72178516 152160.99 7100 0 -76497.529 0 -76497.529 0.0028686534 152160.94 7200 0 -76497.529 0 -76497.529 0.14738137 152160.93 7300 0 -76497.529 0 -76497.529 -0.17653754 152160.94 7400 0 -76497.529 0 -76497.529 -0.0055077404 152160.85 7500 0 -76497.529 0 -76497.529 0.0091093593 152160.85 7600 0 -76497.529 0 -76497.529 -0.056275751 152160.86 7700 0 -76497.529 0 -76497.529 -0.031450721 152160.86 7800 0 -76497.529 0 -76497.529 -0.017270242 152160.86 7900 0 -76497.529 0 -76497.529 -0.011572643 152160.86 8000 0 -76497.529 0 -76497.529 -0.034061959 152160.87 8100 0 -76497.529 0 -76497.529 0.27717911 152160.85 8200 0 -76497.529 0 -76497.529 -0.013896642 152160.87 8300 0 -76497.529 0 -76497.529 -0.042767305 152160.87 8400 0 -76497.529 0 -76497.529 0.024676224 152160.87 8500 0 -76497.529 0 -76497.529 0.14472096 152160.87 8600 0 -76497.529 0 -76497.529 -0.018252184 152160.93 8700 0 -76497.529 0 -76497.529 0.014183062 152160.93 8800 0 -76497.529 0 -76497.529 -0.015601436 152160.93 8900 0 -76497.529 0 -76497.529 0.0063960613 152160.93 9000 0 -76497.529 0 -76497.529 -0.090765634 152160.94 9100 0 -76497.529 0 -76497.529 2.4538766 152160.79 9200 0 -76497.529 0 -76497.529 -0.0658992 152160.93 9300 0 -76497.529 0 -76497.529 0.04084731 152160.93 9400 0 -76497.529 0 -76497.529 0.0069858747 152160.93 9500 0 -76497.529 0 -76497.529 0.0033344443 152160.93 9600 0 -76497.529 0 -76497.529 -0.1334427 152160.94 9700 0 -76497.529 0 -76497.529 0.028554522 152160.93 9800 0 -76497.529 0 -76497.529 0.01792049 152160.93 9900 0 -76497.529 0 -76497.529 -0.011944482 152160.93 10000 0 -76497.529 0 -76497.529 -0.025592975 152160.93 10100 0 -76497.529 0 -76497.529 -0.15459063 152160.94 10200 0 -76497.529 0 -76497.529 0.013191008 152160.93 10300 0 -76497.529 0 -76497.529 -0.0018600156 152160.93 10400 0 -76497.529 0 -76497.529 0.018167675 152160.93 10500 0 -76497.529 0 -76497.529 -0.1142561 152160.93 10600 0 -76497.529 0 -76497.529 0.015654889 152160.93 10700 0 -76497.529 0 -76497.529 -0.35687106 152160.95 10800 0 -76497.529 0 -76497.529 -0.016509739 152160.93 10900 0 -76497.529 0 -76497.529 0.00030434301 152160.93 11000 0 -76497.529 0 -76497.529 -0.00021976831 152160.93 11100 0 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-0.011460242 152160.93 16600 0 -76497.529 0 -76497.529 0.03496604 152160.93 16700 0 -76497.529 0 -76497.529 -0.019900468 152160.93 16800 0 -76497.529 0 -76497.529 -0.010018147 152160.93 16900 0 -76497.529 0 -76497.529 0.0084108776 152160.93 17000 0 -76497.529 0 -76497.529 -0.031309795 152160.93 17100 0 -76497.529 0 -76497.529 -0.0011331758 152160.93 17200 0 -76497.529 0 -76497.529 -0.03754478 152160.93 17300 0 -76497.529 0 -76497.529 0.011706696 152160.93 17400 0 -76497.529 0 -76497.529 0.0047763083 152160.93 17500 0 -76497.529 0 -76497.529 -0.013179132 152160.93 17600 0 -76497.529 0 -76497.529 -0.0032341262 152160.93 17700 0 -76497.529 0 -76497.529 -0.11603285 152160.94 17800 0 -76497.529 0 -76497.529 -0.0092586862 152160.93 17900 0 -76497.529 0 -76497.529 0.0071044784 152160.93 18000 0 -76497.529 0 -76497.529 -0.11401248 152160.94 18100 0 -76497.529 0 -76497.529 0.047993111 152160.93 18200 0 -76497.529 0 -76497.529 0.0248441 152160.93 18300 0 -76497.529 0 -76497.529 0.0012079721 152160.93 18400 0 -76497.529 0 -76497.529 -0.039365664 152160.93 18500 0 -76497.529 0 -76497.529 -0.68450982 152160.97 18600 0 -76497.529 0 -76497.529 -0.0059088782 152160.93 18700 0 -76497.529 0 -76497.529 0.025282077 152160.93 18800 0 -76497.529 0 -76497.529 -0.000993188 152160.93 18900 0 -76497.529 0 -76497.529 -0.0013650003 152160.93 19000 0 -76497.529 0 -76497.529 -0.021626067 152160.93 19100 0 -76497.529 0 -76497.529 0.0093381267 152160.93 19200 0 -76497.529 0 -76497.529 6.1367973e-06 152160.93 19300 0 -76497.529 0 -76497.529 -0.020738329 152160.93 19400 0 -76497.529 0 -76497.529 0.00018138441 152160.93 19500 0 -76497.529 0 -76497.529 -0.012024857 152160.93 19600 0 -76497.529 0 -76497.529 -0.18108487 152160.94 19700 0 -76497.529 0 -76497.529 0.017723128 152160.93 19800 0 -76497.529 0 -76497.529 -0.00016106367 152160.93 19900 0 -76497.529 0 -76497.529 -0.078693677 152160.94 20000 0 -76497.529 0 -76497.529 0.043817207 152160.93 20100 0 -76497.529 0 -76497.529 -0.14747729 152160.94 20200 0 -76497.529 0 -76497.529 -0.0015094342 152160.93 20300 0 -76497.529 0 -76497.529 0.00077632629 152160.93 20400 0 -76497.529 0 -76497.529 -0.52950071 152160.96 20500 0 -76497.529 0 -76497.529 -0.074687563 152160.94 20600 0 -76497.529 0 -76497.529 0.014836825 152160.93 20700 0 -76497.529 0 -76497.529 0.017691382 152160.93 20800 0 -76497.529 0 -76497.529 -0.065311865 152160.94 20900 0 -76497.529 0 -76497.529 0.013164511 152160.93 21000 0 -76497.529 0 -76497.529 -0.12293044 152160.94 21100 0 -76497.529 0 -76497.529 0.0045609219 152160.93 21200 0 -76497.529 0 -76497.529 -0.00065030267 152160.93 21300 0 -76497.529 0 -76497.529 -0.034331973 152160.94 21400 0 -76497.529 0 -76497.529 0.1835576 152160.92 21500 0 -76497.529 0 -76497.529 -0.0038466007 152160.93 21600 0 -76497.529 0 -76497.529 -0.0060985773 152160.93 21700 0 -76497.529 0 -76497.529 0.024775754 152160.93 21800 0 -76497.529 0 -76497.529 0.0019606832 152160.93 21900 0 -76497.529 0 -76497.529 0.065819383 152160.93 22000 0 -76497.529 0 -76497.529 -0.02113113 152160.93 22100 0 -76497.529 0 -76497.529 0.011267755 152160.93 22200 0 -76497.529 0 -76497.529 0.0096498689 152160.93 22300 0 -76497.529 0 -76497.529 -0.0054560806 152160.93 22400 0 -76497.529 0 -76497.529 -0.36039957 152160.95 22500 0 -76497.529 0 -76497.529 -0.03247245 152160.94 22600 0 -76497.529 0 -76497.529 0.015614755 152160.93 22700 0 -76497.529 0 -76497.529 0.010943267 152160.93 22800 0 -76497.529 0 -76497.529 0.0013455099 152160.93 22900 0 -76497.529 0 -76497.529 0.0038157098 152160.93 23000 0 -76497.529 0 -76497.529 -0.0057913868 152160.93 23100 0 -76497.529 0 -76497.529 0.02714408 152160.93 23200 0 -76497.529 0 -76497.529 0.00023878347 152160.93 23300 0 -76497.529 0 -76497.529 0.19992404 152160.92 23325 0 -76454.816 0 -76454.816 -402.73807 152160.93 Loop time of 267.042 on 32 procs for 19484 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3452354 -76497.5294642 -76454.8157343 Force two-norm initial, final = 329.809 67.8296 Force max component initial, final = 312.222 47.0718 Final line search alpha, max atom move = 0.000111 0.00522495 Iterations, force evaluations = 19484 54155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.07 | 195.23 | 212.93 | 147.3 | 73.11 Neigh | 10.027 | 21.717 | 25.625 | 116.3 | 8.13 Comm | 17.864 | 36.442 | 84.695 | 391.4 | 13.65 Output | 0.019048 | 0.019309 | 0.020682 | 0.2 | 0.01 Modify | 0.09072 | 0.16698 | 0.25668 | 13.3 | 0.06 Other | | 13.47 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39768 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 11936 Dangerous builds = 8300 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23325 0 -76497.529 0 -76497.529 0.05924094 152160.93 23400 0 -76497.529 0 -76497.529 0.00023861054 152160.93 23500 0 -76497.529 0 -76497.529 0.00032483688 152160.93 23600 0 -76497.529 0 -76497.529 0.010799645 152160.93 23700 0 -76497.529 0 -76497.529 0.056549608 152160.93 23800 0 -76497.529 0 -76497.529 0.0042818275 152160.93 23900 0 -76497.529 0 -76497.529 -0.075538272 152160.94 24000 0 -76497.529 0 -76497.529 -0.017865429 152160.93 24100 0 -76497.529 0 -76497.529 0.040857559 152160.93 24200 0 -76497.529 0 -76497.529 -0.15701409 152160.94 24300 0 -76497.529 0 -76497.529 -0.0011419683 152160.93 24400 0 -76497.529 0 -76497.529 0.00029668153 152160.93 24500 0 -76497.529 0 -76497.529 -0.00027188693 152160.93 24600 0 -76497.529 0 -76497.529 0.12724423 152160.93 24700 0 -76497.529 0 -76497.529 -0.0065447883 152160.93 24800 0 -76497.529 0 -76497.529 0.022478201 152160.93 24900 0 -76497.529 0 -76497.529 0.052014869 152160.93 25000 0 -76497.529 0 -76497.529 0.020398486 152160.93 25100 0 -76497.529 0 -76497.529 -0.034177699 152160.94 25104 0 -76454.816 0 -76454.816 -402.8545 152160.94 Loop time of 22.2589 on 32 procs for 1779 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5294642 -76497.5294643 -76454.8157328 Force two-norm initial, final = 0.0104071 67.8527 Force max component initial, final = 0.00832899 47.0566 Final line search alpha, max atom move = 5.80705e-05 0.0027326 Iterations, force evaluations = 1779 4589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 16.526 | 18.063 | 45.0 | 74.24 Neigh | 0.70611 | 1.5295 | 1.8042 | 30.9 | 6.87 Comm | 1.3912 | 3.0429 | 7.1486 | 116.1 | 13.67 Output | 0.0017273 | 0.0017854 | 0.0019436 | 0.1 | 0.01 Modify | 0.0085533 | 0.014598 | 0.021302 | 3.6 | 0.07 Other | | 1.145 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39768 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 840 Dangerous builds = 537 print "GAMMA: $a $b ${ener}" GAMMA: 2 1 -76454.8157327886 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 2*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-2y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.589 0 -76375.589 -367.39097 100 0 -76450.517 0 -76450.517 -1000.3109 200 0 -76471.467 0 -76471.467 -2604.5417 300 0 -76486.163 0 -76486.163 -3305.9286 400 0 -76494.599 0 -76494.599 -3556.2477 500 0 -76497.191 0 -76497.191 -731.37437 600 0 -76497.26 0 -76497.26 -409.78635 700 0 -76497.301 0 -76497.301 -46.81431 800 0 -76497.313 0 -76497.313 139.5229 900 0 -76497.316 0 -76497.316 194.5445 1000 0 -76497.319 0 -76497.319 263.76425 1100 0 -76497.325 0 -76497.325 440.03058 1200 0 -76497.326 0 -76497.326 526.26406 1300 0 -76497.327 0 -76497.327 545.277 1400 0 -76497.328 0 -76497.328 650.28927 1500 0 -76497.328 0 -76497.328 750.43505 1600 0 -76497.328 0 -76497.328 744.09242 1700 0 -76497.328 0 -76497.328 731.75432 1800 0 -76497.328 0 -76497.328 731.35549 1900 0 -76497.328 0 -76497.328 730.74267 2000 0 -76497.328 0 -76497.328 727.06959 2100 0 -76497.328 0 -76497.328 726.8573 2200 0 -76497.328 0 -76497.328 726.73876 2300 0 -76497.328 0 -76497.328 726.73854 2400 0 -76497.328 0 -76497.328 726.70801 2411 0 -76497.328 0 -76497.328 726.71518 Loop time of 38.6944 on 32 procs for 2411 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.5885495 -76497.3279363 -76497.3279363 Force two-norm initial, final = 31.1714 8.7472e-05 Force max component initial, final = 3.71591 2.42634e-05 Final line search alpha, max atom move = 1 2.42634e-05 Iterations, force evaluations = 2411 8850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 31.627 | 35.125 | 77.7 | 81.73 Neigh | 0.0042071 | 0.0091903 | 0.011092 | 2.4 | 0.02 Comm | 2.6212 | 5.7611 | 13.474 | 162.0 | 14.89 Output | 0.0023935 | 0.0024315 | 0.0025935 | 0.1 | 0.01 Modify | 0.015501 | 0.025822 | 0.03595 | 4.6 | 0.07 Other | | 1.269 | | | 3.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.5 ave 39725 max 17798 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090193 Ave neighs/atom = 126.18 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2411 0 -76497.328 0 -76497.328 726.71518 2429 0 -76497.328 0 -76497.328 726.7146 Loop time of 0.170597 on 32 procs for 18 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3279363 -76497.3279363 -76497.3279363 Force two-norm initial, final = 8.7472e-05 9.82957e-05 Force max component initial, final = 2.42634e-05 3.31238e-05 Final line search alpha, max atom move = 1 3.31238e-05 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094325 | 0.13096 | 0.14475 | 4.9 | 76.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010188 | 0.02303 | 0.055967 | 10.9 | 13.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 0.00011772 | 0.00019336 | 0.4 | 0.07 Other | | 0.01649 | | | 9.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39749 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2429 0 -76497.328 0 -76497.328 726.7146 152119.73 2500 0 -76497.513 0 -76497.513 2.3141226 152160.41 2600 0 -76497.514 0 -76497.514 0.26795523 152160.47 2700 0 -76497.514 0 -76497.514 -0.30392202 152160.58 2800 0 -76497.514 0 -76497.514 -1.1008841 152160.66 2900 0 -76497.514 0 -76497.514 2.2442847 152160.5 3000 0 -76497.514 0 -76497.514 -1.0607523 152160.74 3100 0 -76497.514 0 -76497.514 1.7835013 152160.61 3200 0 -76497.514 0 -76497.514 -0.01624801 152160.72 3300 0 -76497.515 0 -76497.515 0.07570012 152160.79 3400 0 -76497.515 0 -76497.515 2.0184796 152160.71 3500 0 -76497.515 0 -76497.515 -0.031761967 152160.8 3600 0 -76497.515 0 -76497.515 0.18264239 152160.8 3700 0 -76497.515 0 -76497.515 -1.6693349 152160.91 3800 0 -76497.515 0 -76497.515 -0.019179705 152160.86 3900 0 -76497.515 0 -76497.515 0.51426973 152160.92 4000 0 -76497.515 0 -76497.515 -1.3653397 152161.02 4100 0 -76497.515 0 -76497.515 0.78394455 152160.9 4200 0 -76497.515 0 -76497.515 -0.085768409 152160.96 4300 0 -76497.515 0 -76497.515 0.32211009 152161.09 4400 0 -76497.515 0 -76497.515 0.58195576 152161.07 4500 0 -76497.515 0 -76497.515 0.32111801 152161.08 4600 0 -76497.515 0 -76497.515 -0.0006961386 152161.1 4700 0 -76497.515 0 -76497.515 -0.00012391211 152161.1 4800 0 -76497.515 0 -76497.515 -0.10790868 152161.28 4900 0 -76497.515 0 -76497.515 0.013295262 152161.27 5000 0 -76497.515 0 -76497.515 0.01150762 152161.26 5100 0 -76497.515 0 -76497.515 -1.2435652 152161.33 5200 0 -76497.515 0 -76497.515 -0.012413257 152161.25 5300 0 -76497.515 0 -76497.515 -0.24886798 152161.26 5400 0 -76497.515 0 -76497.515 0.0016730457 152161.24 5500 0 -76497.515 0 -76497.515 -0.055232367 152161.22 5600 0 -76497.515 0 -76497.515 -0.14243531 152161.22 5700 0 -76497.515 0 -76497.515 0.005858166 152161.21 5800 0 -76497.515 0 -76497.515 0.05316797 152161.21 5900 0 -76497.515 0 -76497.515 0.31783916 152161.2 6000 0 -76497.515 0 -76497.515 -0.38296655 152161.22 6100 0 -76497.515 0 -76497.515 0.015415121 152161.19 6200 0 -76497.515 0 -76497.515 0.00324183 152161.19 6300 0 -76497.515 0 -76497.515 -0.025678679 152161.18 6400 0 -76497.515 0 -76497.515 -0.69138065 152161.2 6500 0 -76497.515 0 -76497.515 0.035042674 152161.16 6600 0 -76497.515 0 -76497.515 -0.84085805 152161.21 6700 0 -76497.515 0 -76497.515 -0.041794047 152161.17 6800 0 -76497.515 0 -76497.515 -0.092327274 152161.17 6900 0 -76497.515 0 -76497.515 -0.0061540691 152161.17 7000 0 -76497.515 0 -76497.515 0.0089687067 152161.17 7100 0 -76497.515 0 -76497.515 0.0093238014 152161.17 7200 0 -76497.515 0 -76497.515 -0.0013700205 152161.17 7300 0 -76497.515 0 -76497.515 0.038681486 152161.17 7400 0 -76497.515 0 -76497.515 0.17030819 152161.16 7500 0 -76497.515 0 -76497.515 0.031670724 152161.17 7600 0 -76497.515 0 -76497.515 0.21843989 152161.16 7700 0 -76497.515 0 -76497.515 -0.018687363 152161.17 7800 0 -76497.515 0 -76497.515 -0.15980968 152161.18 7900 0 -76497.515 0 -76497.515 -0.055235015 152161.17 8000 0 -76497.515 0 -76497.515 -0.001173753 152161.17 8100 0 -76497.515 0 -76497.515 0.09055993 152161.17 8200 0 -76497.515 0 -76497.515 0.0027753623 152161.17 8300 0 -76497.515 0 -76497.515 -0.010724432 152161.17 8400 0 -76497.515 0 -76497.515 -0.25852657 152161.18 8500 0 -76497.515 0 -76497.515 0.026772496 152161.17 8600 0 -76497.515 0 -76497.515 0.011820618 152161.17 8700 0 -76497.515 0 -76497.515 0.003098784 152161.17 8800 0 -76497.515 0 -76497.515 0.10971914 152161.16 8900 0 -76497.515 0 -76497.515 0.0005369181 152161.17 9000 0 -76497.515 0 -76497.515 0.023317432 152161.17 9100 0 -76497.515 0 -76497.515 0.074987256 152161.17 9200 0 -76497.515 0 -76497.515 -0.00096120064 152161.17 9300 0 -76497.515 0 -76497.515 -0.00059258111 152161.17 9400 0 -76497.515 0 -76497.515 -0.12129633 152161.18 9500 0 -76497.515 0 -76497.515 -0.015376126 152161.17 9600 0 -76497.515 0 -76497.515 0.0045434615 152161.17 9700 0 -76497.515 0 -76497.515 -0.01625885 152161.17 9800 0 -76497.515 0 -76497.515 -0.0063013177 152161.17 9900 0 -76497.515 0 -76497.515 -0.041870067 152161.17 10000 0 -76497.515 0 -76497.515 0.0027235404 152161.17 10100 0 -76497.515 0 -76497.515 0.00030810088 152161.17 10200 0 -76497.515 0 -76497.515 -0.097640545 152161.18 10300 0 -76497.515 0 -76497.515 -0.016365993 152161.17 10400 0 -76497.515 0 -76497.515 -0.0001410428 152161.17 10500 0 -76497.515 0 -76497.515 -0.04172869 152161.17 10600 0 -76497.515 0 -76497.515 0.023740253 152161.17 10700 0 -76497.515 0 -76497.515 -0.00042210994 152161.17 10800 0 -76497.515 0 -76497.515 -0.052015823 152161.17 10862 0 -76460.842 0 -76460.842 -333.15531 152161.17 Loop time of 123.104 on 32 procs for 8433 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3279363 -76497.5147972 -76460.8424556 Force two-norm initial, final = 332.022 57.3538 Force max component initial, final = 314.229 41.7941 Final line search alpha, max atom move = 0.00012207 0.00510182 Iterations, force evaluations = 8433 24502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.803 | 88.739 | 96.319 | 95.6 | 72.08 Neigh | 5.2956 | 11.511 | 13.49 | 84.8 | 9.35 Comm | 8.1102 | 16.68 | 38.432 | 267.3 | 13.55 Output | 0.014361 | 0.015677 | 0.017413 | 0.4 | 0.01 Modify | 0.046504 | 0.097828 | 0.13676 | 9.9 | 0.08 Other | | 6.061 | | | 4.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.8 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090074 Ave neighs/atom = 126.166 Neighbor list builds = 6306 Dangerous builds = 4662 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10862 0 -76497.515 0 -76497.515 0.0012942437 152161.17 10900 0 -76497.515 0 -76497.515 -0.0053676837 152161.17 11000 0 -76497.515 0 -76497.515 -0.012429522 152161.17 11100 0 -76497.515 0 -76497.515 -0.11778292 152161.18 11200 0 -76497.515 0 -76497.515 -0.0094954575 152161.17 11300 0 -76497.515 0 -76497.515 0.0086375864 152161.17 11400 0 -76497.515 0 -76497.515 -0.0003693964 152161.17 11500 0 -76497.515 0 -76497.515 -0.01255487 152161.17 11600 0 -76497.515 0 -76497.515 -0.008594929 152161.17 11700 0 -76497.515 0 -76497.515 -0.0042049881 152161.17 11800 0 -76497.515 0 -76497.515 -0.0036803657 152161.17 11900 0 -76497.515 0 -76497.515 0.031268714 152161.17 12000 0 -76497.515 0 -76497.515 -0.00095653815 152161.17 12100 0 -76497.515 0 -76497.515 0.018874546 152161.17 12200 0 -76497.515 0 -76497.515 -0.0035548767 152161.17 12300 0 -76497.515 0 -76497.515 0.0027647998 152161.17 12400 0 -76497.515 0 -76497.515 0.27305313 152161.15 12500 0 -76497.515 0 -76497.515 -0.054564127 152161.17 12600 0 -76497.515 0 -76497.515 0.0047680287 152161.17 12700 0 -76497.515 0 -76497.515 0.0044919222 152161.17 12800 0 -76497.515 0 -76497.515 0.18873722 152161.16 12900 0 -76497.515 0 -76497.515 -0.0050970825 152161.17 13000 0 -76497.515 0 -76497.515 -0.014842644 152161.17 13100 0 -76497.515 0 -76497.515 -0.0040467247 152161.17 13200 0 -76497.515 0 -76497.515 0.030414174 152161.17 13300 0 -76497.515 0 -76497.515 -0.011488261 152161.17 13400 0 -76497.515 0 -76497.515 -0.0081138597 152161.17 13500 0 -76497.515 0 -76497.515 -0.035922919 152161.17 13600 0 -76497.515 0 -76497.515 0.053721348 152161.17 13700 0 -76497.515 0 -76497.515 -0.016264969 152161.17 13800 0 -76497.515 0 -76497.515 -0.0063776262 152161.17 13900 0 -76497.515 0 -76497.515 -0.0026316922 152161.17 14000 0 -76497.515 0 -76497.515 -0.002653808 152161.17 14100 0 -76497.515 0 -76497.515 -0.14139394 152161.18 14200 0 -76497.515 0 -76497.515 -0.0890784 152161.17 14300 0 -76497.515 0 -76497.515 -0.0102802 152161.17 14400 0 -76497.515 0 -76497.515 0.0034812343 152161.17 14500 0 -76497.515 0 -76497.515 0.00521072 152161.17 14600 0 -76497.515 0 -76497.515 0.12794133 152161.16 14700 0 -76497.515 0 -76497.515 -0.012952208 152161.17 14800 0 -76497.515 0 -76497.515 -0.074051602 152161.17 14900 0 -76497.515 0 -76497.515 0.0019295639 152161.17 15000 0 -76497.515 0 -76497.515 0.0031857929 152161.17 15100 0 -76497.515 0 -76497.515 0.008118619 152161.17 15200 0 -76497.515 0 -76497.515 -0.18693079 152161.18 15300 0 -76497.515 0 -76497.515 -0.0063438255 152161.17 15400 0 -76497.515 0 -76497.515 -0.00013903296 152161.17 15500 0 -76497.515 0 -76497.515 -4.6513931e-05 152161.17 15600 0 -76497.515 0 -76497.515 0.010877134 152161.17 15700 0 -76497.515 0 -76497.515 0.011333603 152161.17 15800 0 -76497.515 0 -76497.515 -0.0086847114 152161.17 15900 0 -76497.515 0 -76497.515 0.00033615636 152161.17 16000 0 -76497.515 0 -76497.515 -0.014043532 152161.17 16100 0 -76497.515 0 -76497.515 -0.0012618925 152161.17 16200 0 -76497.515 0 -76497.515 -0.039829614 152161.17 16300 0 -76497.515 0 -76497.515 -0.00011878323 152161.17 16400 0 -76497.515 0 -76497.515 -0.00053073571 152161.17 16500 0 -76497.515 0 -76497.515 -0.008457116 152161.17 16600 0 -76497.515 0 -76497.515 -0.0071241437 152161.17 16700 0 -76497.515 0 -76497.515 0.0078840959 152161.17 16800 0 -76497.515 0 -76497.515 -0.073285863 152161.17 16900 0 -76497.515 0 -76497.515 0.0012637482 152161.17 17000 0 -76497.515 0 -76497.515 -0.023063247 152161.17 17100 0 -76497.515 0 -76497.515 -0.0029908742 152161.17 17200 0 -76497.515 0 -76497.515 -0.075861323 152161.17 17300 0 -76497.515 0 -76497.515 0.006991008 152161.17 17400 0 -76497.515 0 -76497.515 -0.0028487696 152161.17 17500 0 -76497.515 0 -76497.515 -0.0048878457 152161.17 17600 0 -76497.515 0 -76497.515 -0.0054197233 152161.17 17700 0 -76497.515 0 -76497.515 -0.086183486 152161.17 17800 0 -76497.515 0 -76497.515 -7.1738328e-05 152161.17 17900 0 -76497.515 0 -76497.515 -0.0083058897 152161.17 18000 0 -76497.515 0 -76497.515 -0.028341341 152161.17 18100 0 -76497.515 0 -76497.515 -0.54516693 152161.2 18200 0 -76497.515 0 -76497.515 0.0022911372 152161.17 18300 0 -76497.515 0 -76497.515 -0.073706086 152161.17 18400 0 -76497.515 0 -76497.515 0.0504662 152161.17 18500 0 -76497.515 0 -76497.515 -0.028604624 152161.17 18600 0 -76497.515 0 -76497.515 -0.064922349 152161.17 18700 0 -76497.515 0 -76497.515 0.0021007021 152161.17 18800 0 -76497.515 0 -76497.515 -0.0049575088 152161.17 18900 0 -76497.515 0 -76497.515 -0.01928041 152161.17 19000 0 -76497.515 0 -76497.515 -0.0013322771 152161.17 19100 0 -76497.515 0 -76497.515 -0.010933588 152161.17 19200 0 -76497.515 0 -76497.515 0.023177026 152161.17 19300 0 -76497.515 0 -76497.515 0.058676924 152161.17 19400 0 -76497.515 0 -76497.515 -0.0010634509 152161.17 19500 0 -76497.515 0 -76497.515 0.00078183 152161.17 19600 0 -76497.515 0 -76497.515 -0.00012460373 152161.17 19700 0 -76497.515 0 -76497.515 0.15430575 152161.16 19800 0 -76497.515 0 -76497.515 0.0057039639 152161.17 19815 0 -76460.842 0 -76460.842 -333.17489 152161.17 Loop time of 113.841 on 32 procs for 8953 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5147972 -76497.5147982 -76460.842461 Force two-norm initial, final = 0.00821007 57.36 Force max component initial, final = 0.00665031 41.7703 Final line search alpha, max atom move = 0.000488281 0.0203957 Iterations, force evaluations = 8953 23245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.225 | 83.828 | 91.582 | 100.4 | 73.64 Neigh | 3.8858 | 8.4433 | 9.8841 | 72.6 | 7.42 Comm | 7.4799 | 15.602 | 36.362 | 261.6 | 13.70 Output | 0.0087421 | 0.0088974 | 0.0095246 | 0.1 | 0.01 Modify | 0.042999 | 0.072268 | 0.11275 | 8.0 | 0.06 Other | | 5.887 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.8 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090074 Ave neighs/atom = 126.166 Neighbor list builds = 4624 Dangerous builds = 3052 print "GAMMA: $a $b ${ener}" GAMMA: 2 2 -76460.8424609829 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 3*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-3y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.243 0 -76375.243 -489.0916 100 0 -76447.57 0 -76447.57 -758.28064 200 0 -76470.333 0 -76470.333 -2594.0152 300 0 -76487.539 0 -76487.539 -3709.5907 400 0 -76494.011 0 -76494.011 -3644.1411 500 0 -76497.079 0 -76497.079 -879.15988 600 0 -76497.235 0 -76497.235 -117.87051 700 0 -76497.248 0 -76497.248 5.8183023 800 0 -76497.252 0 -76497.252 55.235026 900 0 -76497.266 0 -76497.266 323.05598 1000 0 -76497.269 0 -76497.269 400.0879 1100 0 -76497.27 0 -76497.27 443.22307 1200 0 -76497.272 0 -76497.272 538.57355 1300 0 -76497.273 0 -76497.273 603.71107 1400 0 -76497.273 0 -76497.273 611.96602 1500 0 -76497.273 0 -76497.273 669.86013 1600 0 -76497.273 0 -76497.273 684.44162 1700 0 -76497.273 0 -76497.273 689.67789 1800 0 -76497.274 0 -76497.274 706.06355 1900 0 -76497.274 0 -76497.274 715.78577 2000 0 -76497.274 0 -76497.274 716.88986 2100 0 -76497.274 0 -76497.274 722.31403 2200 0 -76497.274 0 -76497.274 724.46809 2300 0 -76497.274 0 -76497.274 725.68316 2400 0 -76497.274 0 -76497.274 730.69017 2500 0 -76497.274 0 -76497.274 730.59277 2600 0 -76497.274 0 -76497.274 730.50973 2700 0 -76497.274 0 -76497.274 730.44565 2800 0 -76497.274 0 -76497.274 730.19944 2900 0 -76497.274 0 -76497.274 730.21302 3000 0 -76497.274 0 -76497.274 730.21339 3100 0 -76497.274 0 -76497.274 730.20993 3102 0 -76497.274 0 -76497.274 730.21005 Loop time of 46.7845 on 32 procs for 3102 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.2430487 -76497.2736027 -76497.2736027 Force two-norm initial, final = 32.1765 9.74863e-05 Force max component initial, final = 3.71591 1.60192e-05 Final line search alpha, max atom move = 1 1.60192e-05 Iterations, force evaluations = 3102 10711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.213 | 38.229 | 42.492 | 85.6 | 81.71 Neigh | 0.0042052 | 0.0091949 | 0.011091 | 2.4 | 0.02 Comm | 3.0256 | 6.9093 | 16.415 | 181.1 | 14.77 Output | 0.003129 | 0.0032123 | 0.0034015 | 0.1 | 0.01 Modify | 0.016214 | 0.032116 | 0.048404 | 6.0 | 0.07 Other | | 1.602 | | | 3.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.1 ave 39726 max 17798 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090146 Ave neighs/atom = 126.174 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3102 0 -76497.274 0 -76497.274 730.21005 3103 0 -76497.274 0 -76497.274 730.20813 Loop time of 0.0262127 on 32 procs for 1 steps with 8640 atoms 57.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2736027 -76497.2736027 -76497.2736027 Force two-norm initial, final = 9.74863e-05 9.74073e-05 Force max component initial, final = 1.60192e-05 2.12527e-05 Final line search alpha, max atom move = 1 2.12527e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080402 | 0.011364 | 0.012584 | 1.5 | 43.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086188 | 0.0020244 | 0.0051298 | 3.4 | 7.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.0692e-05 | 1.7166e-05 | 0.1 | 0.04 Other | | 0.01281 | | | 48.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3103 0 -76497.274 0 -76497.274 730.20813 152119.73 3200 0 -76497.462 0 -76497.462 -0.23785358 152160.74 3300 0 -76497.462 0 -76497.462 -0.28779513 152160.73 3400 0 -76497.462 0 -76497.462 -0.40165037 152160.8 3500 0 -76497.462 0 -76497.462 -0.075019675 152160.81 3600 0 -76497.462 0 -76497.462 -1.6451887 152160.95 3700 0 -76497.462 0 -76497.462 -3.0827933 152161.23 3800 0 -76497.463 0 -76497.463 -0.14697839 152161.06 3900 0 -76497.463 0 -76497.463 -0.31168366 152161.02 4000 0 -76497.463 0 -76497.463 -0.53302617 152161.03 4100 0 -76497.463 0 -76497.463 -0.1086768 152161.01 4200 0 -76497.463 0 -76497.463 -0.070647625 152161.04 4300 0 -76497.463 0 -76497.463 -0.022689394 152161.04 4400 0 -76497.463 0 -76497.463 -0.1298348 152161.09 4500 0 -76497.463 0 -76497.463 0.13465156 152161.06 4600 0 -76497.463 0 -76497.463 0.68103125 152161.03 4700 0 -76497.463 0 -76497.463 -0.73079562 152161.1 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152161.41 16000 0 -76497.463 0 -76497.463 0.060673376 152161.39 16100 0 -76497.463 0 -76497.463 0.012001064 152161.4 16200 0 -76497.463 0 -76497.463 -0.44216562 152161.42 16300 0 -76497.463 0 -76497.463 0.0061604442 152161.4 16400 0 -76497.463 0 -76497.463 -0.01637078 152161.4 16500 0 -76497.463 0 -76497.463 0.013278578 152161.4 16600 0 -76497.463 0 -76497.463 -0.011727315 152161.4 16700 0 -76497.463 0 -76497.463 0.0050756325 152161.4 16800 0 -76497.463 0 -76497.463 -0.044320931 152161.4 16900 0 -76497.463 0 -76497.463 0.00015228431 152161.4 17000 0 -76497.463 0 -76497.463 -0.0017216126 152161.4 17100 0 -76497.463 0 -76497.463 -0.054396691 152161.4 17200 0 -76497.463 0 -76497.463 0.0081883254 152161.4 17300 0 -76497.463 0 -76497.463 0.0048234341 152161.4 17400 0 -76497.463 0 -76497.463 0.029206122 152161.4 17500 0 -76497.463 0 -76497.463 0.014485625 152161.4 17600 0 -76497.463 0 -76497.463 0.0070214865 152161.4 17700 0 -76497.463 0 -76497.463 -0.0038512786 152161.4 17800 0 -76497.463 0 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152161.4 Loop time of 234.093 on 32 procs for 16430 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2736027 -76497.4628763 -76497.4628763 Force two-norm initial, final = 334.031 9.19497e-05 Force max component initial, final = 316.065 5.21261e-05 Final line search alpha, max atom move = 1 5.21261e-05 Iterations, force evaluations = 16430 47051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.55 | 170.83 | 186.26 | 140.2 | 72.97 Neigh | 8.7738 | 19.071 | 22.297 | 109.1 | 8.15 Comm | 15.318 | 32.121 | 74.616 | 373.3 | 13.72 Output | 0.015856 | 0.016464 | 0.017437 | 0.3 | 0.01 Modify | 0.088326 | 0.17061 | 0.24637 | 12.1 | 0.07 Other | | 11.89 | | | 5.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 10446 Dangerous builds = 7399 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19533 0 -76497.463 0 -76497.463 4.0094542e-05 152161.4 19600 0 -76497.463 0 -76497.463 0.0085957596 152161.4 19700 0 -76497.463 0 -76497.463 0.00022531233 152161.4 19800 0 -76497.463 0 -76497.463 -0.00021537295 152161.4 19900 0 -76497.463 0 -76497.463 0.0079973381 152161.4 19973 0 -76497.463 0 -76497.463 -0.00010710563 152161.4 Loop time of 5.05471 on 32 procs for 440 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4628763 -76497.4628763 -76497.4628763 Force two-norm initial, final = 9.1937e-05 8.17066e-05 Force max component initial, final = 5.20959e-05 1.75605e-05 Final line search alpha, max atom move = 1 1.75605e-05 Iterations, force evaluations = 440 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8379 | 3.7439 | 4.1384 | 22.7 | 74.07 Neigh | 0.13278 | 0.28851 | 0.33705 | 13.4 | 5.71 Comm | 0.33766 | 0.72777 | 1.6426 | 54.0 | 14.40 Output | 0.00040197 | 0.00042078 | 0.000453 | 0.0 | 0.01 Modify | 0.001955 | 0.0031412 | 0.0045505 | 1.4 | 0.06 Other | | 0.291 | | | 5.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 158 Dangerous builds = 101 print "GAMMA: $a $b ${ener}" GAMMA: 2 3 -76497.4628763252 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 4*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-4y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.814 0 -76374.814 -526.15389 100 0 -76442.839 0 -76442.839 -480.49539 200 0 -76465.496 0 -76465.496 -2630.1186 300 0 -76485.094 0 -76485.094 -3320.1423 400 0 -76492.004 0 -76492.004 -4031.0902 500 0 -76494.987 0 -76494.987 -2979.5013 600 0 -76497.019 0 -76497.019 -687.85329 700 0 -76497.158 0 -76497.158 88.570815 800 0 -76497.173 0 -76497.173 329.45436 900 0 -76497.176 0 -76497.176 368.33589 1000 0 -76497.178 0 -76497.178 434.07361 1100 0 -76497.179 0 -76497.179 469.85273 1200 0 -76497.181 0 -76497.181 547.71978 1300 0 -76497.181 0 -76497.181 601.02737 1400 0 -76497.182 0 -76497.182 613.83367 1500 0 -76497.182 0 -76497.182 726.73863 1600 0 -76497.182 0 -76497.182 727.74362 1700 0 -76497.182 0 -76497.182 729.96547 1800 0 -76497.182 0 -76497.182 730.69172 1900 0 -76497.182 0 -76497.182 731.01403 2000 0 -76497.182 0 -76497.182 732.12711 2100 0 -76497.182 0 -76497.182 734.87927 2200 0 -76497.182 0 -76497.182 734.62084 2300 0 -76497.182 0 -76497.182 734.44974 2400 0 -76497.182 0 -76497.182 734.29426 2500 0 -76497.182 0 -76497.182 733.93826 2600 0 -76497.182 0 -76497.182 733.80803 2700 0 -76497.182 0 -76497.182 733.7193 2760 0 -76497.182 0 -76497.182 733.66532 Loop time of 40.6145 on 32 procs for 2760 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.814437 -76497.1823249 -76497.1823249 Force two-norm initial, final = 33.1551 8.93354e-05 Force max component initial, final = 3.71591 3.28314e-05 Final line search alpha, max atom move = 1 3.28314e-05 Iterations, force evaluations = 2760 9296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.7 | 33.259 | 36.926 | 79.8 | 81.89 Neigh | 0.0042026 | 0.0091939 | 0.011081 | 2.4 | 0.02 Comm | 2.6749 | 6.0165 | 14.261 | 167.3 | 14.81 Output | 0.0026519 | 0.002717 | 0.0028894 | 0.1 | 0.01 Modify | 0.013796 | 0.023451 | 0.036697 | 3.9 | 0.06 Other | | 1.303 | | | 3.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.6 ave 39702 max 17798 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090196 Ave neighs/atom = 126.18 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2760 0 -76497.182 0 -76497.182 733.66532 2761 0 -76497.182 0 -76497.182 733.66573 Loop time of 0.0262662 on 32 procs for 1 steps with 8640 atoms 54.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.1823249 -76497.1823249 -76497.1823249 Force two-norm initial, final = 8.93354e-05 8.61038e-05 Force max component initial, final = 3.28314e-05 3.64796e-05 Final line search alpha, max atom move = 1 3.64796e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080113 | 0.011362 | 0.012583 | 1.5 | 43.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086331 | 0.002024 | 0.0051324 | 3.4 | 7.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 1.0528e-05 | 2.0027e-05 | 0.1 | 0.04 Other | | 0.01287 | | | 49.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2761 0 -76497.182 0 -76497.182 733.66573 152119.73 2800 0 -76497.372 0 -76497.372 -13.887116 152161.39 2900 0 -76497.373 0 -76497.373 -0.59495637 152160.95 3000 0 -76497.373 0 -76497.373 -0.1977265 152161.04 3100 0 -76497.373 0 -76497.373 0.047020098 152160.99 3200 0 -76497.373 0 -76497.373 0.12107053 152161.05 3300 0 -76497.373 0 -76497.373 -0.041724946 152161.08 3400 0 -76497.373 0 -76497.373 0.15260049 152161.09 3500 0 -76497.373 0 -76497.373 -0.52444722 152161.14 3600 0 -76497.373 0 -76497.373 0.0044949006 152161.16 3700 0 -76497.373 0 -76497.373 2.2458136 152161.07 3800 0 -76497.374 0 -76497.374 -0.064609763 152161.37 3900 0 -76497.374 0 -76497.374 -0.74819341 152161.4 4000 0 -76497.374 0 -76497.374 -0.17224674 152161.37 4100 0 -76497.374 0 -76497.374 0.64008638 152161.34 4200 0 -76497.374 0 -76497.374 0.30292114 152161.35 4300 0 -76497.374 0 -76497.374 -2.9273004 152161.54 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152161.58 6300 0 -76497.374 0 -76497.374 0.829638 152161.52 6400 0 -76497.374 0 -76497.374 -0.31066846 152161.59 6500 0 -76497.374 0 -76497.374 -0.14858104 152161.58 6600 0 -76497.374 0 -76497.374 -0.0018043929 152161.57 6700 0 -76497.374 0 -76497.374 -0.20903817 152161.59 6800 0 -76497.374 0 -76497.374 -0.48817967 152161.61 6900 0 -76497.374 0 -76497.374 -0.15427425 152161.6 7000 0 -76497.374 0 -76497.374 0.0046444624 152161.59 7100 0 -76497.374 0 -76497.374 0.040968967 152161.59 7200 0 -76497.374 0 -76497.374 -2.278971 152161.73 7300 0 -76497.374 0 -76497.374 0.07435899 152161.63 7400 0 -76497.374 0 -76497.374 -0.16052516 152161.63 7500 0 -76497.374 0 -76497.374 -0.15000861 152161.64 7600 0 -76497.374 0 -76497.374 -0.16226683 152161.64 7700 0 -76497.374 0 -76497.374 -0.10940907 152161.64 7800 0 -76497.374 0 -76497.374 -0.0059191611 152161.63 7900 0 -76497.374 0 -76497.374 0.018210681 152161.63 8000 0 -76497.374 0 -76497.374 -0.016482207 152161.63 8100 0 -76497.374 0 -76497.374 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152161.61 15500 0 -76497.374 0 -76497.374 0.0015367676 152161.62 15600 0 -76497.374 0 -76497.374 0.047000616 152161.62 15700 0 -76497.374 0 -76497.374 0.010557817 152161.62 15800 0 -76497.374 0 -76497.374 0.038696876 152161.62 15900 0 -76497.374 0 -76497.374 0.21091579 152161.61 16000 0 -76497.374 0 -76497.374 0.013566809 152161.62 16100 0 -76497.374 0 -76497.374 -0.04254458 152161.63 16200 0 -76497.374 0 -76497.374 -0.0063370336 152161.62 16300 0 -76497.374 0 -76497.374 -0.0020500308 152161.62 16400 0 -76497.374 0 -76497.374 0.0087157734 152161.62 16500 0 -76497.374 0 -76497.374 -0.072933147 152161.63 16600 0 -76497.374 0 -76497.374 -0.039006392 152161.63 16700 0 -76497.374 0 -76497.374 -0.00044144659 152161.62 16800 0 -76497.374 0 -76497.374 0.020336223 152161.62 16900 0 -76497.374 0 -76497.374 -0.00029265285 152161.62 17000 0 -76497.374 0 -76497.374 0.056083505 152161.62 17100 0 -76497.374 0 -76497.374 0.020937917 152161.62 17200 0 -76497.374 0 -76497.374 -0.01657311 152161.62 17300 0 -76497.374 0 -76497.374 0.0083075977 152161.62 17400 0 -76497.374 0 -76497.374 -0.042128211 152161.63 17500 0 -76497.374 0 -76497.374 0.41100221 152161.6 17600 0 -76497.374 0 -76497.374 0.078149617 152161.62 17700 0 -76497.374 0 -76497.374 0.001657184 152161.62 17800 0 -76497.374 0 -76497.374 -0.11078957 152161.63 17900 0 -76497.374 0 -76497.374 -0.0010018127 152161.62 18000 0 -76497.374 0 -76497.374 0.0018928824 152161.62 18100 0 -76497.374 0 -76497.374 0.010007982 152161.62 18200 0 -76497.374 0 -76497.374 -0.018994964 152161.62 18300 0 -76497.374 0 -76497.374 -0.012736884 152161.62 18400 0 -76497.374 0 -76497.374 -0.00057268808 152161.62 18500 0 -76497.374 0 -76497.374 0.033623221 152161.62 18600 0 -76497.374 0 -76497.374 0.010803124 152161.62 18700 0 -76497.374 0 -76497.374 0.03580732 152161.62 18800 0 -76497.374 0 -76497.374 0.053076733 152161.62 18900 0 -76497.374 0 -76497.374 -0.42933515 152161.65 19000 0 -76497.374 0 -76497.374 0.10229391 152161.62 19100 0 -76497.374 0 -76497.374 -0.01668734 152161.62 19200 0 -76497.374 0 -76497.374 -0.002787441 152161.62 19300 0 -76497.374 0 -76497.374 0.10660085 152161.62 19400 0 -76497.374 0 -76497.374 0.02205164 152161.62 19500 0 -76497.374 0 -76497.374 -0.092194532 152161.63 19600 0 -76497.374 0 -76497.374 0.011281939 152161.62 19700 0 -76497.374 0 -76497.374 -0.0011268934 152161.62 19800 0 -76497.374 0 -76497.374 0.0030946941 152161.62 19900 0 -76497.374 0 -76497.374 0.00055842321 152161.62 20000 0 -76497.374 0 -76497.374 -0.047778471 152161.63 20100 0 -76497.374 0 -76497.374 -0.12391983 152161.63 20200 0 -76497.374 0 -76497.374 0.028647501 152161.62 20300 0 -76497.374 0 -76497.374 -0.013866539 152161.62 20400 0 -76497.374 0 -76497.374 -0.067591071 152161.63 20500 0 -76497.374 0 -76497.374 0.0018114578 152161.62 20600 0 -76497.374 0 -76497.374 -0.074532747 152161.63 20663 0 -76497.374 0 -76497.374 0.0026952817 152161.62 Loop time of 249.308 on 32 procs for 17902 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.1823249 -76497.3737781 -76497.3737781 Force two-norm initial, final = 335.837 0.0233536 Force max component initial, final = 317.735 0.0192525 Final line search alpha, max atom move = 4.41051e-05 8.49132e-07 Iterations, force evaluations = 17902 50444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.35 | 182.8 | 199.2 | 146.3 | 73.32 Neigh | 9.1026 | 19.78 | 23.14 | 111.1 | 7.93 Comm | 16.06 | 34.11 | 80.314 | 390.7 | 13.68 Output | 0.017529 | 0.01774 | 0.018959 | 0.2 | 0.01 Modify | 0.094505 | 0.19951 | 0.29439 | 14.9 | 0.08 Other | | 12.4 | | | 4.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 10834 Dangerous builds = 7602 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20663 0 -76497.374 0 -76497.374 0.0026952817 152161.62 20700 0 -76497.374 0 -76497.374 0.0007344692 152161.62 20800 0 -76497.374 0 -76497.374 0.0017495474 152161.62 20900 0 -76497.374 0 -76497.374 9.2605074e-05 152161.62 20972 0 -76497.374 0 -76497.374 -0.0026405518 152161.62 Loop time of 4.04822 on 32 procs for 309 steps with 8640 atoms 77.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3737781 -76497.3737781 -76497.3737781 Force two-norm initial, final = 0.0233664 0.0037088 Force max component initial, final = 0.0192718 0.0026617 Final line search alpha, max atom move = 0.000960344 2.55615e-06 Iterations, force evaluations = 309 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2266 | 2.8773 | 3.1422 | 18.7 | 71.08 Neigh | 0.13136 | 0.28512 | 0.33345 | 13.3 | 7.04 Comm | 0.25988 | 0.56812 | 1.3213 | 48.1 | 14.03 Output | 0.00028181 | 0.00030182 | 0.00033307 | 0.1 | 0.01 Modify | 0.0014923 | 0.0030135 | 0.0045223 | 1.8 | 0.07 Other | | 0.3144 | | | 7.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17953 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 156 Dangerous builds = 103 print "GAMMA: $a $b ${ener}" GAMMA: 2 4 -76497.3737780978 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 5*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-5y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.322 0 -76374.322 -539.95331 100 0 -76441.706 0 -76441.706 -399.34369 200 0 -76464.634 0 -76464.634 -2635.5443 300 0 -76486.18 0 -76486.18 -3515.2958 400 0 -76492.317 0 -76492.317 -3827.3489 500 0 -76495.815 0 -76495.815 -2058.5373 600 0 -76497.023 0 -76497.023 133.94127 700 0 -76497.053 0 -76497.053 654.70759 800 0 -76497.054 0 -76497.054 679.93479 900 0 -76497.054 0 -76497.054 686.58364 1000 0 -76497.054 0 -76497.054 737.73731 1100 0 -76497.054 0 -76497.054 738.17571 1200 0 -76497.054 0 -76497.054 737.94667 1300 0 -76497.054 0 -76497.054 737.85594 1400 0 -76497.054 0 -76497.054 735.59968 1500 0 -76497.054 0 -76497.054 736.07307 1600 0 -76497.054 0 -76497.054 736.46 1691 0 -76497.054 0 -76497.054 736.79382 Loop time of 26.0229 on 32 procs for 1691 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.3222046 -76497.0541956 -76497.0541956 Force two-norm initial, final = 34.6238 7.77598e-05 Force max component initial, final = 3.71591 1.11547e-05 Final line search alpha, max atom move = 1 1.11547e-05 Iterations, force evaluations = 1691 5919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.12 | 21.218 | 23.585 | 64.0 | 81.54 Neigh | 0.0041211 | 0.0091685 | 0.011093 | 2.4 | 0.04 Comm | 1.8128 | 3.8762 | 8.9295 | 131.5 | 14.90 Output | 0.0015609 | 0.0015973 | 0.0016949 | 0.1 | 0.01 Modify | 0.009748 | 0.01568 | 0.022961 | 3.1 | 0.06 Other | | 0.9018 | | | 3.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.9 ave 39678 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090142 Ave neighs/atom = 126.174 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1691 0 -76497.054 0 -76497.054 736.79382 1692 0 -76497.054 0 -76497.054 736.79523 Loop time of 0.0268635 on 32 procs for 1 steps with 8640 atoms 53.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0541956 -76497.0541956 -76497.0541956 Force two-norm initial, final = 7.77598e-05 9.02084e-05 Force max component initial, final = 1.11547e-05 2.09192e-05 Final line search alpha, max atom move = 1 2.09192e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080607 | 0.011376 | 0.012615 | 1.5 | 42.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083876 | 0.0020214 | 0.0050793 | 3.4 | 7.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 8.8215e-06 | 1.7881e-05 | 0.1 | 0.03 Other | | 0.01346 | | | 50.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1692 0 -76497.054 0 -76497.054 736.79523 152119.73 1700 0 -76497.243 0 -76497.243 -67.8877 152165.88 1800 0 -76497.247 0 -76497.247 -12.690879 152161.75 1900 0 -76497.247 0 -76497.247 -0.77502321 152161.31 2000 0 -76497.247 0 -76497.247 5.2620884 152160.9 2100 0 -76497.247 0 -76497.247 -0.84666259 152161.24 2200 0 -76497.247 0 -76497.247 -0.2383331 152161.25 2300 0 -76497.247 0 -76497.247 -2.6202178 152161.56 2400 0 -76497.247 0 -76497.247 -0.11698044 152161.5 2500 0 -76497.247 0 -76497.247 1.176376 152161.43 2600 0 -76497.247 0 -76497.247 -0.045090682 152161.54 2700 0 -76497.247 0 -76497.247 -1.6613901 152161.64 2800 0 -76497.247 0 -76497.247 -0.27260499 152161.58 2900 0 -76497.247 0 -76497.247 -0.024222534 152161.57 3000 0 -76497.247 0 -76497.247 0.96429904 152161.54 3100 0 -76497.247 0 -76497.247 -0.11628901 152161.65 3200 0 -76497.247 0 -76497.247 1.7025356 152161.55 3300 0 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0 -76497.247 0 -76497.247 -0.2419634 152161.78 5300 0 -76497.247 0 -76497.247 0.029669486 152161.77 5400 0 -76497.247 0 -76497.247 -0.38542722 152161.79 5500 0 -76497.248 0 -76497.248 -0.042807451 152161.8 5600 0 -76497.248 0 -76497.248 0.033202003 152161.79 5700 0 -76497.248 0 -76497.248 -0.090909691 152161.8 5800 0 -76497.248 0 -76497.248 0.10214879 152161.79 5900 0 -76497.248 0 -76497.248 -0.68582623 152161.83 6000 0 -76497.248 0 -76497.248 -0.25052936 152161.85 6100 0 -76497.248 0 -76497.248 0.31735628 152161.82 6200 0 -76497.248 0 -76497.248 -0.0053194462 152161.83 6300 0 -76497.248 0 -76497.248 0.07828719 152161.83 6400 0 -76497.248 0 -76497.248 -0.16245421 152161.84 6500 0 -76497.248 0 -76497.248 -0.028351213 152161.83 6600 0 -76497.248 0 -76497.248 -0.0036677401 152161.83 6700 0 -76497.248 0 -76497.248 0.018538484 152161.83 6800 0 -76497.248 0 -76497.248 0.0086872766 152161.83 6900 0 -76497.248 0 -76497.248 -0.015855511 152161.83 7000 0 -76497.248 0 -76497.248 -0.11856446 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0.051194276 152161.83 16300 0 -76497.248 0 -76497.248 0.0321725 152161.83 16400 0 -76497.248 0 -76497.248 0.03481603 152161.83 16500 0 -76497.248 0 -76497.248 -0.00067184197 152161.83 16600 0 -76497.248 0 -76497.248 -0.33163173 152161.85 16700 0 -76497.248 0 -76497.248 -0.029420004 152161.83 16800 0 -76497.248 0 -76497.248 0.07016741 152161.83 16900 0 -76497.248 0 -76497.248 0.037989283 152161.83 17000 0 -76497.248 0 -76497.248 0.014545652 152161.83 17100 0 -76497.248 0 -76497.248 -0.0017905684 152161.83 17200 0 -76497.248 0 -76497.248 -0.065355561 152161.83 17300 0 -76497.248 0 -76497.248 0.04822957 152161.83 17400 0 -76497.248 0 -76497.248 0.050278724 152161.83 17500 0 -76497.248 0 -76497.248 -0.011397745 152161.83 17600 0 -76497.248 0 -76497.248 0.045140405 152161.83 17700 0 -76497.248 0 -76497.248 0.010364001 152161.83 17800 0 -76497.248 0 -76497.248 0.039183209 152161.83 17900 0 -76497.248 0 -76497.248 0.0011664883 152161.83 18000 0 -76497.248 0 -76497.248 -0.075302118 152161.83 18100 0 -76497.248 0 -76497.248 -0.072535593 152161.83 18200 0 -76497.248 0 -76497.248 0.088486948 152161.82 18300 0 -76497.248 0 -76497.248 -0.507752 152161.86 18400 0 -76497.248 0 -76497.248 0.032469568 152161.83 18500 0 -76497.248 0 -76497.248 -0.082565493 152161.83 18526 0 -76497.248 0 -76497.248 3.1139154e-05 152161.83 Loop time of 231.892 on 32 procs for 16834 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0541956 -76497.247605 -76497.247605 Force two-norm initial, final = 337.442 8.62161e-05 Force max component initial, final = 319.235 3.11655e-05 Final line search alpha, max atom move = 1 3.11655e-05 Iterations, force evaluations = 16834 46671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.2 | 169.47 | 184.66 | 140.2 | 73.08 Neigh | 8.5439 | 18.921 | 22.163 | 108.9 | 8.16 Comm | 14.959 | 31.682 | 73.494 | 375.1 | 13.66 Output | 0.016672 | 0.016894 | 0.018126 | 0.2 | 0.01 Modify | 0.088925 | 0.18523 | 0.26478 | 13.7 | 0.08 Other | | 11.62 | | | 5.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 10380 Dangerous builds = 7312 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18526 0 -76497.248 0 -76497.248 3.1139154e-05 152161.83 18581 0 -76497.248 0 -76497.248 -0.00024889821 152161.83 Loop time of 0.693405 on 32 procs for 55 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.247605 -76497.247605 -76497.247605 Force two-norm initial, final = 8.62093e-05 8.5561e-05 Force max component initial, final = 3.11472e-05 2.58226e-05 Final line search alpha, max atom move = 1 2.58226e-05 Iterations, force evaluations = 55 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39314 | 0.50095 | 0.54663 | 7.7 | 72.24 Neigh | 0.024674 | 0.054782 | 0.064206 | 5.9 | 7.90 Comm | 0.043167 | 0.092836 | 0.2166 | 20.5 | 13.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025654 | 0.00053336 | 0.00076151 | 0.7 | 0.08 Other | | 0.0443 | | | 6.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 30 Dangerous builds = 21 print "GAMMA: $a $b ${ener}" GAMMA: 2 5 -76497.2476049683 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 6*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-6y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.318 0 -76373.318 -499.0749 100 0 -76447.759 0 -76447.759 -1578.5303 200 0 -76486.177 0 -76486.177 -4493.7463 300 0 -76492.406 0 -76492.406 -3441.9364 400 0 -76493.598 0 -76493.598 -2782.6877 500 0 -76494.039 0 -76494.039 -2385.3717 600 0 -76495.886 0 -76495.886 353.37949 700 0 -76495.979 0 -76495.979 874.04464 800 0 -76495.985 0 -76495.985 880.59343 900 0 -76495.988 0 -76495.988 852.34473 1000 0 -76495.988 0 -76495.988 851.72876 1100 0 -76495.989 0 -76495.989 844.32621 1200 0 -76495.989 0 -76495.989 842.92153 1300 0 -76495.99 0 -76495.99 841.5092 1400 0 -76495.99 0 -76495.99 842.69688 1500 0 -76495.991 0 -76495.991 842.23454 1600 0 -76495.991 0 -76495.991 841.59705 1700 0 -76495.991 0 -76495.991 840.51444 1800 0 -76495.992 0 -76495.992 841.19587 1900 0 -76495.992 0 -76495.992 841.96782 2000 0 -76495.992 0 -76495.992 843.50131 2100 0 -76495.992 0 -76495.992 844.67444 2200 0 -76495.992 0 -76495.992 844.77913 2300 0 -76495.992 0 -76495.992 845.25764 2400 0 -76495.992 0 -76495.992 845.70848 2500 0 -76495.992 0 -76495.992 845.9364 2600 0 -76495.992 0 -76495.992 846.13237 2700 0 -76495.992 0 -76495.992 846.28001 2800 0 -76495.992 0 -76495.992 846.56446 2900 0 -76495.992 0 -76495.992 846.57796 3000 0 -76495.992 0 -76495.992 846.69983 3100 0 -76495.992 0 -76495.992 846.66571 3200 0 -76495.992 0 -76495.992 846.66601 3300 0 -76495.992 0 -76495.992 846.61935 3400 0 -76495.992 0 -76495.992 846.5848 3500 0 -76495.992 0 -76495.992 846.56759 3600 0 -76495.992 0 -76495.992 846.48222 3700 0 -76495.992 0 -76495.992 846.4279 3800 0 -76495.992 0 -76495.992 846.38185 3900 0 -76495.992 0 -76495.992 846.32459 4000 0 -76495.992 0 -76495.992 846.27759 4067 0 -76495.992 0 -76495.992 846.28356 Loop time of 66.1134 on 32 procs for 4067 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.317808 -76495.9921812 -76495.9921812 Force two-norm initial, final = 36.6627 9.19353e-05 Force max component initial, final = 3.71591 1.77887e-05 Final line search alpha, max atom move = 1 1.77887e-05 Iterations, force evaluations = 4067 15317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 54.289 | 60.554 | 100.9 | 82.12 Neigh | 0.0032961 | 0.0073119 | 0.008872 | 2.1 | 0.01 Comm | 4.0161 | 9.5793 | 22.684 | 213.7 | 14.49 Output | 0.0038693 | 0.0039749 | 0.0042422 | 0.1 | 0.01 Modify | 0.021818 | 0.04237 | 0.066041 | 7.0 | 0.06 Other | | 2.191 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.12 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.9 ave 39730 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090524 Ave neighs/atom = 126.218 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4067 0 -76495.992 0 -76495.992 846.28356 4068 0 -76495.992 0 -76495.992 846.28244 Loop time of 0.0266643 on 32 procs for 1 steps with 8640 atoms 57.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.9921812 -76495.9921812 -76495.9921812 Force two-norm initial, final = 9.19353e-05 8.3026e-05 Force max component initial, final = 1.77887e-05 1.92865e-05 Final line search alpha, max atom move = 1 1.92865e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079918 | 0.011264 | 0.012447 | 1.5 | 42.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081277 | 0.00192 | 0.0049982 | 3.4 | 7.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 8.2701e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01347 | | | 50.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39754 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4068 0 -76495.992 0 -76495.992 846.28244 152119.73 4100 0 -76496.211 0 -76496.211 -10.383198 152167.15 4200 0 -76496.212 0 -76496.212 -1.1366086 152166.54 4300 0 -76496.213 0 -76496.213 0.073995919 152166.7 4400 0 -76496.213 0 -76496.213 -3.020824 152166.99 4500 0 -76496.213 0 -76496.213 -0.58447191 152167.03 4600 0 -76496.213 0 -76496.213 -3.2502896 152167.09 4700 0 -76496.213 0 -76496.213 0.10477539 152167.03 4800 0 -76496.214 0 -76496.214 0.13566001 152166.86 4900 0 -76496.214 0 -76496.214 27.351257 152165.6 5000 0 -76496.214 0 -76496.214 0.26715405 152167.02 5100 0 -76496.214 0 -76496.214 -3.3992654 152167.09 5200 0 -76496.214 0 -76496.214 -3.212713 152167.15 5300 0 -76496.214 0 -76496.214 0.58834818 152166.95 5400 0 -76496.214 0 -76496.214 0.20696063 152167.01 5500 0 -76496.214 0 -76496.214 -1.0022557 152167.23 5600 0 -76496.214 0 -76496.214 0.086344818 152167.17 5700 0 -76496.214 0 -76496.214 -0.68463294 152167.22 5800 0 -76496.215 0 -76496.215 -5.2337708 152167.78 5900 0 -76496.215 0 -76496.215 -0.036734972 152167.45 6000 0 -76496.215 0 -76496.215 3.610782 152167.25 6100 0 -76496.215 0 -76496.215 -0.69204279 152167.49 6200 0 -76496.215 0 -76496.215 0.028025481 152167.49 6300 0 -76496.215 0 -76496.215 0.49156309 152167.48 6400 0 -76496.215 0 -76496.215 -0.92128982 152167.55 6500 0 -76496.215 0 -76496.215 0.21552844 152167.5 6600 0 -76496.216 0 -76496.216 0.68898966 152167.53 6700 0 -76496.216 0 -76496.216 -0.22785881 152167.58 6800 0 -76496.216 0 -76496.216 -0.71423124 152167.6 6900 0 -76496.217 0 -76496.217 -0.7678543 152168.37 7000 0 -76496.217 0 -76496.217 -0.58245045 152168.27 7100 0 -76496.217 0 -76496.217 -0.26044581 152168.36 7200 0 -76496.217 0 -76496.217 -0.12123993 152168.36 7300 0 -76496.217 0 -76496.217 2.1420953 152168.25 7400 0 -76496.217 0 -76496.217 -1.7651063 152168.47 7500 0 -76496.217 0 -76496.217 -0.81329208 152168.43 7600 0 -76496.217 0 -76496.217 -1.8074474 152168.48 7700 0 -76496.218 0 -76496.218 -0.026830792 152168.4 7800 0 -76496.218 0 -76496.218 -0.085160856 152168.41 7900 0 -76496.218 0 -76496.218 -0.65004735 152168.54 8000 0 -76496.218 0 -76496.218 -0.10093009 152168.48 8100 0 -76496.218 0 -76496.218 -0.3214827 152168.49 8200 0 -76496.218 0 -76496.218 9.7050969 152167.94 8300 0 -76496.218 0 -76496.218 1.2859201 152168.39 8400 0 -76496.218 0 -76496.218 0.53841966 152168.45 8500 0 -76496.218 0 -76496.218 -0.31466328 152168.5 8600 0 -76496.218 0 -76496.218 0.20174178 152168.49 8700 0 -76496.218 0 -76496.218 -0.51840622 152168.54 8800 0 -76496.218 0 -76496.218 0.13978762 152168.51 8900 0 -76496.218 0 -76496.218 0.022522076 152168.59 9000 0 -76496.218 0 -76496.218 -0.0098688234 152168.6 9100 0 -76496.218 0 -76496.218 -0.87311527 152168.74 9200 0 -76496.218 0 -76496.218 -0.04698864 152168.63 9300 0 -76496.218 0 -76496.218 2.1821906 152168.53 9400 0 -76496.218 0 -76496.218 -0.10183231 152168.65 9500 0 -76496.22 0 -76496.22 -3.6786474 152169.43 9600 0 -76496.22 0 -76496.22 -0.89130299 152169.31 9700 0 -76496.22 0 -76496.22 -1.6935405 152169.33 9800 0 -76496.22 0 -76496.22 -0.06077436 152169.28 9900 0 -76496.22 0 -76496.22 0.0065225577 152169.26 10000 0 -76496.22 0 -76496.22 0.0065520999 152169.26 10100 0 -76496.22 0 -76496.22 -0.047161795 152169.26 10200 0 -76496.22 0 -76496.22 0.27070138 152169.34 10300 0 -76496.22 0 -76496.22 -0.59892774 152169.47 10400 0 -76496.22 0 -76496.22 -4.0758651 152169.64 10500 0 -76496.22 0 -76496.22 -0.015979766 152169.41 10600 0 -76496.22 0 -76496.22 0.13715468 152169.45 10700 0 -76496.22 0 -76496.22 -4.4237349 152169.91 10800 0 -76496.22 0 -76496.22 1.4891521 152169.6 10900 0 -76496.22 0 -76496.22 -0.063563357 152169.69 11000 0 -76496.22 0 -76496.22 -4.9925457 152169.98 11100 0 -76496.22 0 -76496.22 -0.34644284 152169.72 11200 0 -76496.22 0 -76496.22 7.7463953e-05 152169.73 11300 0 -76496.22 0 -76496.22 -0.2289707 152169.74 11400 0 -76496.22 0 -76496.22 -0.11784231 152169.75 11500 0 -76496.22 0 -76496.22 -0.3238478 152169.76 11600 0 -76496.22 0 -76496.22 -0.21659952 152169.77 11700 0 -76496.22 0 -76496.22 -1.2698464 152169.85 11800 0 -76496.22 0 -76496.22 0.14288461 152169.73 11900 0 -76496.22 0 -76496.22 -0.07563558 152169.78 12000 0 -76496.22 0 -76496.22 1.6247567 152169.7 12100 0 -76496.22 0 -76496.22 -0.077870984 152169.79 12200 0 -76496.221 0 -76496.221 0.24493421 152169.77 12300 0 -76496.221 0 -76496.221 -0.68636333 152169.84 12400 0 -76496.221 0 -76496.221 -1.6991648 152169.94 12500 0 -76496.224 0 -76496.224 -14.585595 152174.54 12600 0 -76496.224 0 -76496.224 7.629509 152173.96 12700 0 -76496.224 0 -76496.224 -1.3482055 152174.64 12800 0 -76496.224 0 -76496.224 -0.58775422 152174.67 12900 0 -76496.224 0 -76496.224 1.4274669 152174.61 13000 0 -76496.225 0 -76496.225 -2.6284695 152174.9 13100 0 -76496.225 0 -76496.225 3.6687693 152174.62 13200 0 -76496.225 0 -76496.225 -2.7648752 152175.02 13300 0 -76496.225 0 -76496.225 3.221303 152174.73 13400 0 -76496.225 0 -76496.225 -3.1847072 152175.12 13500 0 -76496.225 0 -76496.225 2.3271415 152174.84 13600 0 -76496.225 0 -76496.225 -2.1827142 152175.09 13700 0 -76496.225 0 -76496.225 2.6169391 152174.85 13800 0 -76496.225 0 -76496.225 -3.2473054 152175.18 13900 0 -76496.225 0 -76496.225 2.4024191 152174.88 14000 0 -76496.225 0 -76496.225 -1.6137032 152175.11 14100 0 -76496.225 0 -76496.225 0.71228089 152174.97 14200 0 -76496.225 0 -76496.225 2.7744457 152174.83 14300 0 -76496.225 0 -76496.225 -0.17394913 152174.92 14400 0 -76496.225 0 -76496.225 -0.59065975 152174.9 14500 0 -76496.225 0 -76496.225 1.6506867 152174.75 14600 0 -76496.226 0 -76496.226 -2.4691289 152174.98 14700 0 -76496.226 0 -76496.226 -0.55238617 152174.86 14800 0 -76496.226 0 -76496.226 0.21699058 152174.79 14900 0 -76496.226 0 -76496.226 0.21154609 152174.74 15000 0 -76496.226 0 -76496.226 0.14536733 152174.71 15100 0 -76496.226 0 -76496.226 0.15279729 152174.71 15200 0 -76496.226 0 -76496.226 0.20089731 152174.69 15300 0 -76496.226 0 -76496.226 -0.086719407 152174.7 15400 0 -76496.226 0 -76496.226 0.84683576 152174.65 15500 0 -76496.226 0 -76496.226 -1.3476362 152174.74 15600 0 -76496.226 0 -76496.226 0.65268881 152174.61 15700 0 -76496.226 0 -76496.226 0.10170931 152174.63 15800 0 -76496.226 0 -76496.226 0.16583523 152174.63 15900 0 -76496.226 0 -76496.226 1.1568709 152174.58 16000 0 -76496.226 0 -76496.226 0.32923385 152174.62 16100 0 -76496.226 0 -76496.226 -0.31025251 152174.65 16200 0 -76496.226 0 -76496.226 -0.20873122 152174.63 16300 0 -76496.226 0 -76496.226 -0.22285587 152174.61 16400 0 -76496.226 0 -76496.226 -0.32484869 152174.57 16500 0 -76496.226 0 -76496.226 -0.14633555 152174.46 16600 0 -76496.226 0 -76496.226 -1.52902 152174.43 16700 0 -76496.226 0 -76496.226 0.5486469 152174.23 16800 0 -76496.226 0 -76496.226 0.60299454 152174.15 16900 0 -76496.226 0 -76496.226 1.0525954 152174.08 17000 0 -76496.226 0 -76496.226 0.72286328 152174.05 17100 0 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0 -76496.226 0 -76496.226 0.37581855 152173.85 19100 0 -76496.226 0 -76496.226 -1.0034505 152174.01 19200 0 -76496.226 0 -76496.226 -0.82800605 152174.04 19300 0 -76496.226 0 -76496.226 -0.22110919 152174.04 19400 0 -76496.226 0 -76496.226 1.1838417 152174 19500 0 -76496.226 0 -76496.226 -0.98838845 152174.15 19600 0 -76496.226 0 -76496.226 -1.1284593 152174.19 19700 0 -76496.226 0 -76496.226 0.0070816985 152174.15 19800 0 -76496.226 0 -76496.226 0.64223457 152174.14 19900 0 -76496.226 0 -76496.226 0.81848486 152174.12 20000 0 -76496.226 0 -76496.226 -0.53515951 152174.19 20100 0 -76496.226 0 -76496.226 1.465594 152174.04 20200 0 -76496.226 0 -76496.226 -0.42261984 152174.13 20300 0 -76496.226 0 -76496.226 0.12344684 152174.09 20400 0 -76496.226 0 -76496.226 -0.29880817 152174.07 20500 0 -76496.226 0 -76496.226 0.12215659 152174.04 20600 0 -76496.226 0 -76496.226 0.43322722 152174.01 20700 0 -76496.226 0 -76496.226 -0.048407914 152174.03 20800 0 -76496.226 0 -76496.226 -0.25836841 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-0.011161752 152173.8 33800 0 -76496.226 0 -76496.226 -0.018543051 152173.8 33900 0 -76496.226 0 -76496.226 -0.014586207 152173.8 34000 0 -76496.226 0 -76496.226 -0.010004016 152173.8 34068 0 -76496.226 0 -76496.226 -0.0112539 152173.8 Loop time of 339.114 on 32 procs for 30000 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76495.9921812 -76496.2264108 -76496.2264108 Force two-norm initial, final = 362.906 0.00372095 Force max component initial, final = 347.074 0.00260467 Final line search alpha, max atom move = 0.645064 0.00168018 Iterations, force evaluations = 30000 70738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.21 | 254.34 | 279.19 | 182.7 | 75.00 Neigh | 9.5937 | 21.002 | 25.069 | 113.5 | 6.19 Comm | 20.872 | 45.611 | 107.57 | 464.5 | 13.45 Output | 0.029274 | 0.029644 | 0.031766 | 0.3 | 0.01 Modify | 0.10533 | 0.19752 | 0.27875 | 13.3 | 0.06 Other | | 17.94 | | | 5.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2533.62 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39746 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 11660 Dangerous builds = 8572 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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50100 0 -76496.226 0 -76496.226 -0.0093117291 152173.84 50200 0 -76496.226 0 -76496.226 -0.0041488478 152173.84 50300 0 -76496.226 0 -76496.226 -0.00060863605 152173.84 50400 0 -76496.226 0 -76496.226 0.00065407901 152173.84 50500 0 -76496.226 0 -76496.226 0.0027612457 152173.84 50600 0 -76496.226 0 -76496.226 0.0045260628 152173.84 50700 0 -76496.226 0 -76496.226 0.0032471259 152173.84 50800 0 -76496.226 0 -76496.226 0.0030840283 152173.84 50900 0 -76496.226 0 -76496.226 0.0080958706 152173.84 51000 0 -76496.226 0 -76496.226 0.013534777 152173.84 51100 0 -76496.226 0 -76496.226 0.0087767859 152173.84 51200 0 -76496.226 0 -76496.226 0.0034744922 152173.84 51300 0 -76496.226 0 -76496.226 0.0070218745 152173.84 51400 0 -76496.226 0 -76496.226 0.014462498 152173.84 51500 0 -76496.226 0 -76496.226 0.014575007 152173.84 51600 0 -76496.226 0 -76496.226 0.011581419 152173.84 51700 0 -76496.226 0 -76496.226 0.0038645252 152173.84 51800 0 -76496.226 0 -76496.226 0.00025157923 152173.84 51900 0 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0 -76496.226 0 -76496.226 0.013125426 152173.84 53800 0 -76496.226 0 -76496.226 0.0040863794 152173.84 53900 0 -76496.226 0 -76496.226 0.0011690902 152173.84 54000 0 -76496.226 0 -76496.226 0.00075661412 152173.84 54100 0 -76496.226 0 -76496.226 -0.00022827728 152173.84 54200 0 -76496.226 0 -76496.226 -0.00049885412 152173.84 54300 0 -76496.226 0 -76496.226 -0.001696238 152173.84 54400 0 -76496.226 0 -76496.226 -0.012564259 152173.84 54500 0 -76496.226 0 -76496.226 -0.0054801762 152173.84 54600 0 -76496.226 0 -76496.226 -0.0039585597 152173.84 54700 0 -76496.226 0 -76496.226 -0.014317524 152173.84 54800 0 -76496.226 0 -76496.226 -0.0018511887 152173.84 54900 0 -76496.226 0 -76496.226 -0.0010779088 152173.84 55000 0 -76496.226 0 -76496.226 -0.0022211541 152173.84 55100 0 -76496.226 0 -76496.226 -3.0132351e-06 152173.84 55200 0 -76496.226 0 -76496.226 0.00079385325 152173.84 55300 0 -76496.226 0 -76496.226 0.0064340603 152173.84 55400 0 -76496.226 0 -76496.226 0.0030126105 152173.84 55500 0 -76496.226 0 -76496.226 0.0018136183 152173.84 55600 0 -76496.226 0 -76496.226 0.0083240686 152173.84 55700 0 -76496.226 0 -76496.226 0.0062494813 152173.84 55800 0 -76496.226 0 -76496.226 0.0012007689 152173.84 55900 0 -76496.226 0 -76496.226 0.0012632435 152173.84 56000 0 -76496.226 0 -76496.226 0.001809271 152173.84 56100 0 -76496.226 0 -76496.226 0.00010500594 152173.84 56200 0 -76496.226 0 -76496.226 -0.00024837474 152173.84 56300 0 -76496.226 0 -76496.226 -0.0015519859 152173.84 56400 0 -76496.226 0 -76496.226 -0.0056029462 152173.84 56500 0 -76496.226 0 -76496.226 -0.0038510421 152173.84 56600 0 -76496.226 0 -76496.226 -0.0013591574 152173.84 56700 0 -76496.226 0 -76496.226 -0.0021967248 152173.84 56800 0 -76496.226 0 -76496.226 -0.0055078011 152173.84 56900 0 -76496.226 0 -76496.226 -0.0035672665 152173.84 57000 0 -76496.226 0 -76496.226 -0.00075288018 152173.84 57100 0 -76496.226 0 -76496.226 -0.00016404418 152173.84 57200 0 -76496.226 0 -76496.226 8.6449072e-05 152173.84 57300 0 -76496.226 0 -76496.226 0.0010962686 152173.84 57400 0 -76496.226 0 -76496.226 0.0020726371 152173.84 57500 0 -76496.226 0 -76496.226 0.0012739219 152173.84 57600 0 -76496.226 0 -76496.226 0.00088897078 152173.84 57700 0 -76496.226 0 -76496.226 0.0016197679 152173.84 57739 0 -76496.226 0 -76496.226 -1.5477566e-05 152173.84 Loop time of 215.603 on 32 procs for 23671 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2264108 -76496.2264117 -76496.2264117 Force two-norm initial, final = 0.00371999 9.94046e-05 Force max component initial, final = 0.00260301 7.03535e-05 Final line search alpha, max atom move = 1 7.03535e-05 Iterations, force evaluations = 23671 47342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.16 | 168.34 | 186.96 | 167.6 | 78.08 Neigh | 2.1636 | 4.7375 | 5.6588 | 53.9 | 2.20 Comm | 12.66 | 29.836 | 70.443 | 380.1 | 13.84 Output | 0.022397 | 0.023343 | 0.02533 | 0.4 | 0.01 Modify | 0.068616 | 0.14762 | 0.24238 | 15.6 | 0.07 Other | | 12.52 | | | 5.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2533.62 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 2632 Dangerous builds = 1321 print "GAMMA: $a $b ${ener}" GAMMA: 2 6 -76496.2264117452 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 7*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-7y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.212 0 -76371.212 -321.24648 100 0 -76463.253 0 -76463.253 -2868.8972 200 0 -76491.417 0 -76491.417 -3977.4371 300 0 -76493.815 0 -76493.815 -3091.6791 400 0 -76494.851 0 -76494.851 -2166.24 500 0 -76496.435 0 -76496.435 599.70373 600 0 -76496.492 0 -76496.492 881.38714 700 0 -76496.497 0 -76496.497 865.22381 800 0 -76496.503 0 -76496.503 852.64877 900 0 -76496.506 0 -76496.506 849.83329 1000 0 -76496.514 0 -76496.514 836.10387 1100 0 -76496.515 0 -76496.515 841.30263 1200 0 -76496.516 0 -76496.516 841.81719 1300 0 -76496.516 0 -76496.516 841.77047 1400 0 -76496.517 0 -76496.517 840.3757 1500 0 -76496.518 0 -76496.518 836.34955 1600 0 -76496.518 0 -76496.518 836.10014 1700 0 -76496.518 0 -76496.518 832.50132 1800 0 -76496.518 0 -76496.518 832.43603 1900 0 -76496.518 0 -76496.518 832.52183 2000 0 -76496.518 0 -76496.518 832.52921 2100 0 -76496.518 0 -76496.518 832.62917 2200 0 -76496.518 0 -76496.518 832.67278 2300 0 -76496.518 0 -76496.518 832.73105 2400 0 -76496.518 0 -76496.518 832.60235 2500 0 -76496.518 0 -76496.518 832.71078 2586 0 -76496.518 0 -76496.518 832.68537 Loop time of 41.402 on 32 procs for 2586 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.2124235 -76496.5180915 -76496.5180915 Force two-norm initial, final = 39.8715 9.42151e-05 Force max component initial, final = 3.71591 1.14718e-05 Final line search alpha, max atom move = 1 1.14718e-05 Iterations, force evaluations = 2586 9576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.5 | 33.942 | 37.938 | 80.2 | 81.98 Neigh | 0.0032961 | 0.0073076 | 0.008867 | 2.1 | 0.02 Comm | 2.5677 | 6.0455 | 14.114 | 167.5 | 14.60 Output | 0.0023932 | 0.0024979 | 0.0027096 | 0.1 | 0.01 Modify | 0.013617 | 0.027092 | 0.045608 | 6.2 | 0.07 Other | | 1.377 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2519.88 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34076.2 ave 39733 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090437 Ave neighs/atom = 126.208 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2586 0 -76496.518 0 -76496.518 832.68537 2587 0 -76496.518 0 -76496.518 832.68896 Loop time of 0.0253121 on 32 procs for 1 steps with 8640 atoms 49.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5180915 -76496.5180915 -76496.5180915 Force two-norm initial, final = 9.42151e-05 9.33243e-05 Force max component initial, final = 1.14718e-05 1.41364e-05 Final line search alpha, max atom move = 1 1.41364e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079858 | 0.011268 | 0.01248 | 1.5 | 44.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086594 | 0.0019669 | 0.0050402 | 3.4 | 7.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.6683e-06 | 1.1206e-05 | 0.1 | 0.03 Other | | 0.01207 | | | 47.68 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2587 0 -76496.518 0 -76496.518 832.68896 152119.73 2600 0 -76496.728 0 -76496.728 48.637397 152166.46 2700 0 -76496.732 0 -76496.732 8.0039042 152165.55 2800 0 -76496.733 0 -76496.733 2.8906114 152166.18 2900 0 -76496.733 0 -76496.733 7.056934 152165.74 3000 0 -76496.733 0 -76496.733 -0.82275609 152166.15 3100 0 -76496.733 0 -76496.733 -1.0383557 152166.2 3200 0 -76496.733 0 -76496.733 -5.62355 152166.44 3300 0 -76496.733 0 -76496.733 0.49048171 152166.21 3400 0 -76496.733 0 -76496.733 3.1617797 152166.03 3500 0 -76496.733 0 -76496.733 0.86704457 152166.23 3600 0 -76496.734 0 -76496.734 1.9095361 152166.13 3700 0 -76496.734 0 -76496.734 -0.038382052 152166.27 3800 0 -76496.734 0 -76496.734 -0.065934155 152166.28 3900 0 -76496.734 0 -76496.734 8.8286126 152165.9 4000 0 -76496.735 0 -76496.735 -0.39335978 152166.73 4100 0 -76496.735 0 -76496.735 0.19868867 152166.97 4200 0 -76496.735 0 -76496.735 -0.56340813 152167.02 4300 0 -76496.735 0 -76496.735 -0.94102194 152167.03 4400 0 -76496.735 0 -76496.735 0.11096229 152166.96 4500 0 -76496.736 0 -76496.736 -4.7965477 152167.27 4600 0 -76496.736 0 -76496.736 -1.0066491 152167.03 4700 0 -76496.736 0 -76496.736 -0.036043621 152167.04 4800 0 -76496.736 0 -76496.736 -2.0957216 152167.13 4900 0 -76496.736 0 -76496.736 -0.1137203 152167.04 5000 0 -76496.736 0 -76496.736 -2.659479 152167.18 5100 0 -76496.736 0 -76496.736 -1.1011609 152167.11 5200 0 -76496.736 0 -76496.736 -0.16135193 152167.07 5300 0 -76496.736 0 -76496.736 0.62032038 152167.02 5400 0 -76496.736 0 -76496.736 0.31037539 152167.28 5500 0 -76496.737 0 -76496.737 -1.0051172 152167.51 5600 0 -76496.737 0 -76496.737 -0.95266547 152167.29 5700 0 -76496.737 0 -76496.737 -0.51233022 152167.26 5800 0 -76496.737 0 -76496.737 -0.19280422 152167.2 5900 0 -76496.737 0 -76496.737 -1.5331143 152167.26 6000 0 -76496.737 0 -76496.737 0.18873454 152167.16 6100 0 -76496.737 0 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-76496.738 -0.091555096 152167.28 17300 0 -76496.738 0 -76496.738 0.0038266055 152167.28 17400 0 -76496.738 0 -76496.738 0.047517215 152167.27 17500 0 -76496.738 0 -76496.738 -0.056144561 152167.28 17600 0 -76496.738 0 -76496.738 -0.0062404137 152167.28 17700 0 -76496.738 0 -76496.738 -0.014264207 152167.28 17800 0 -76496.738 0 -76496.738 -0.0080571673 152167.28 17900 0 -76496.738 0 -76496.738 -0.105843 152167.28 18000 0 -76496.738 0 -76496.738 -0.00091849386 152167.28 18100 0 -76496.738 0 -76496.738 -0.021154357 152167.28 18200 0 -76496.738 0 -76496.738 0.0094922057 152167.28 18300 0 -76496.738 0 -76496.738 -0.10822415 152167.28 18400 0 -76496.738 0 -76496.738 0.042748671 152167.27 18500 0 -76496.738 0 -76496.738 0.041895283 152167.28 18600 0 -76496.738 0 -76496.738 -0.0030035682 152167.28 18700 0 -76496.738 0 -76496.738 -0.0045171711 152167.28 18800 0 -76496.738 0 -76496.738 0.0042292135 152167.28 18900 0 -76496.738 0 -76496.738 -0.00062896849 152167.28 19000 0 -76496.738 0 -76496.738 -0.013453957 152167.28 19100 0 -76496.738 0 -76496.738 0.0068880359 152167.28 19200 0 -76496.738 0 -76496.738 0.030404641 152167.28 19300 0 -76496.738 0 -76496.738 -0.0013313373 152167.28 19400 0 -76496.738 0 -76496.738 0.3008952 152167.26 19418 0 -76496.738 0 -76496.738 0.37623254 152167.26 Loop time of 257.266 on 32 procs for 16831 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.5180915 -76496.7378372 -76496.7378372 Force two-norm initial, final = 358 0.0993294 Force max component initial, final = 342.239 0.0725199 Final line search alpha, max atom move = 7.94417e-06 5.7611e-07 Iterations, force evaluations = 16831 51432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.53 | 186.45 | 203.44 | 141.9 | 72.47 Neigh | 10.714 | 23.414 | 27.983 | 119.5 | 9.10 Comm | 16.355 | 34.199 | 79.42 | 392.3 | 13.29 Output | 0.016479 | 0.016759 | 0.018152 | 0.2 | 0.01 Modify | 0.076106 | 0.14466 | 0.21051 | 11.7 | 0.06 Other | | 13.04 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.12 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 13018 Dangerous builds = 9691 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19418 0 -76496.738 0 -76496.738 0.37623254 152167.26 19500 0 -76496.738 0 -76496.738 0.011603068 152167.28 19600 0 -76496.738 0 -76496.738 0.006653051 152167.28 19700 0 -76496.738 0 -76496.738 0.018339658 152167.28 19800 0 -76496.738 0 -76496.738 0.0024691494 152167.28 19900 0 -76496.738 0 -76496.738 -0.091089683 152167.28 20000 0 -76496.738 0 -76496.738 0.0017745828 152167.28 20100 0 -76496.738 0 -76496.738 0.0045911929 152167.28 20200 0 -76496.738 0 -76496.738 0.0010130115 152167.28 20300 0 -76496.738 0 -76496.738 -0.027573938 152167.28 20400 0 -76496.738 0 -76496.738 -0.054472058 152167.28 20500 0 -76496.738 0 -76496.738 -0.080399873 152167.28 20600 0 -76496.738 0 -76496.738 0.052649468 152167.28 20700 0 -76496.738 0 -76496.738 -0.57448106 152167.31 20800 0 -76496.738 0 -76496.738 0.0078575936 152167.28 20900 0 -76496.738 0 -76496.738 0.14071497 152167.27 21000 0 -76496.738 0 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0.13581164 152167.27 22900 0 -76496.738 0 -76496.738 0.016255142 152167.28 23000 0 -76496.738 0 -76496.738 -0.09966013 152167.28 23100 0 -76496.738 0 -76496.738 0.0015046554 152167.28 23200 0 -76496.738 0 -76496.738 9.7168257e-05 152167.28 23300 0 -76496.738 0 -76496.738 0.10690532 152167.27 23400 0 -76496.738 0 -76496.738 -0.002710231 152167.28 23500 0 -76496.738 0 -76496.738 0.031238226 152167.28 23600 0 -76496.738 0 -76496.738 -0.0056967472 152167.28 23700 0 -76496.738 0 -76496.738 -0.0083942424 152167.28 23800 0 -76496.738 0 -76496.738 -8.3033913e-05 152167.28 23900 0 -76496.738 0 -76496.738 0.082616928 152167.27 24000 0 -76496.738 0 -76496.738 -0.004116597 152167.28 24100 0 -76496.738 0 -76496.738 -0.023962933 152167.28 24200 0 -76496.738 0 -76496.738 0.010127438 152167.28 24300 0 -76496.738 0 -76496.738 0.086366732 152167.27 24400 0 -76496.738 0 -76496.738 0.0038128111 152167.28 24500 0 -76496.738 0 -76496.738 -0.13481632 152167.29 24600 0 -76496.738 0 -76496.738 -0.39414849 152167.3 24700 0 -76496.738 0 -76496.738 -0.0010075661 152167.28 24800 0 -76496.738 0 -76496.738 0.024917826 152167.28 24900 0 -76496.738 0 -76496.738 -0.0067662665 152167.28 25000 0 -76496.738 0 -76496.738 -0.032349887 152167.28 25100 0 -76496.738 0 -76496.738 0.0012112287 152167.28 25200 0 -76496.738 0 -76496.738 0.068429121 152167.27 25300 0 -76496.738 0 -76496.738 -0.002089082 152167.28 25400 0 -76496.738 0 -76496.738 -0.017818267 152167.28 25500 0 -76496.738 0 -76496.738 -0.033917515 152167.28 25600 0 -76496.738 0 -76496.738 -0.05566452 152167.28 25700 0 -76496.738 0 -76496.738 0.10290268 152167.27 25800 0 -76496.738 0 -76496.738 -0.011970267 152167.28 25900 0 -76496.738 0 -76496.738 0.0048739422 152167.28 26000 0 -76496.738 0 -76496.738 0.0069370875 152167.28 26100 0 -76496.738 0 -76496.738 -0.32824071 152167.3 26200 0 -76496.738 0 -76496.738 0.001372538 152167.28 26300 0 -76496.738 0 -76496.738 0.029171252 152167.28 26400 0 -76496.738 0 -76496.738 -0.19507636 152167.29 26500 0 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-76496.738 0.015501226 152167.28 28400 0 -76496.738 0 -76496.738 -0.0001315437 152167.28 28500 0 -76496.738 0 -76496.738 -0.00068770477 152167.28 28600 0 -76496.738 0 -76496.738 -0.0056902445 152167.28 28700 0 -76496.738 0 -76496.738 -0.0048834836 152167.28 28800 0 -76496.738 0 -76496.738 0.12207087 152167.27 28900 0 -76496.738 0 -76496.738 -0.0091935883 152167.28 29000 0 -76496.738 0 -76496.738 -0.18531299 152167.29 29100 0 -76496.738 0 -76496.738 0.0069031229 152167.28 29200 0 -76496.738 0 -76496.738 -0.0025193313 152167.28 29300 0 -76496.738 0 -76496.738 -0.010585225 152167.28 29330 0 -76496.738 0 -76496.738 -0.068301587 152167.28 Loop time of 128.85 on 32 procs for 9912 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.7378372 -76496.7378385 -76496.7378385 Force two-norm initial, final = 0.0993384 0.0171867 Force max component initial, final = 0.0724758 0.016719 Final line search alpha, max atom move = 6.25487e-05 1.04575e-06 Iterations, force evaluations = 9912 26481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.875 | 95.417 | 104.86 | 109.0 | 74.05 Neigh | 4.2248 | 9.2344 | 11.037 | 75.1 | 7.17 Comm | 7.8369 | 17.364 | 40.664 | 282.5 | 13.48 Output | 0.0096459 | 0.0098055 | 0.010605 | 0.2 | 0.01 Modify | 0.03996 | 0.080234 | 0.1221 | 10.1 | 0.06 Other | | 6.745 | | | 5.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.12 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 5132 Dangerous builds = 3373 print "GAMMA: $a $b ${ener}" GAMMA: 2 7 -76496.7378385403 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 8*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-8y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76366.644 0 -76366.644 151.47516 100 0 -76469.459 0 -76469.459 -3073.368 200 0 -76491.797 0 -76491.797 -4089.8827 300 0 -76494.115 0 -76494.115 -3283.5794 400 0 -76495.592 0 -76495.592 -1948.5544 500 0 -76496.898 0 -76496.898 559.68553 600 0 -76496.958 0 -76496.958 782.46504 700 0 -76496.97 0 -76496.97 774.36129 800 0 -76496.991 0 -76496.991 768.72386 900 0 -76496.999 0 -76496.999 788.49742 1000 0 -76497.001 0 -76497.001 793.26878 1100 0 -76497.006 0 -76497.006 802.45401 1200 0 -76497.012 0 -76497.012 814.02171 1300 0 -76497.013 0 -76497.013 816.49965 1400 0 -76497.014 0 -76497.014 820.40383 1500 0 -76497.014 0 -76497.014 823.12874 1600 0 -76497.014 0 -76497.014 822.68431 1700 0 -76497.014 0 -76497.014 823.09959 1800 0 -76497.015 0 -76497.015 823.58966 1900 0 -76497.015 0 -76497.015 823.47275 2000 0 -76497.015 0 -76497.015 823.49783 2100 0 -76497.015 0 -76497.015 824.10669 2200 0 -76497.015 0 -76497.015 823.78416 2300 0 -76497.015 0 -76497.015 823.60368 2400 0 -76497.015 0 -76497.015 823.35941 2500 0 -76497.015 0 -76497.015 823.44509 2600 0 -76497.015 0 -76497.015 823.39443 2700 0 -76497.015 0 -76497.015 823.33251 2800 0 -76497.015 0 -76497.015 823.20807 2900 0 -76497.015 0 -76497.015 823.20241 3000 0 -76497.015 0 -76497.015 823.17161 3100 0 -76497.015 0 -76497.015 823.17562 3200 0 -76497.015 0 -76497.015 823.15892 3300 0 -76497.015 0 -76497.015 823.15735 3400 0 -76497.015 0 -76497.015 823.16597 3500 0 -76497.015 0 -76497.015 823.15095 3600 0 -76497.015 0 -76497.015 823.1589 3700 0 -76497.015 0 -76497.015 823.16301 3800 0 -76497.015 0 -76497.015 823.16514 3900 0 -76497.015 0 -76497.015 823.16262 4000 0 -76497.015 0 -76497.015 823.1639 4100 0 -76497.015 0 -76497.015 823.15864 4191 0 -76497.015 0 -76497.015 823.15367 Loop time of 79.5327 on 32 procs for 4191 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76366.6439408 -76497.0147819 -76497.0147819 Force two-norm initial, final = 47.4942 9.60514e-05 Force max component initial, final = 3.71591 1.86306e-05 Final line search alpha, max atom move = 1 1.86306e-05 Iterations, force evaluations = 4191 18638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.383 | 65.603 | 72.707 | 110.5 | 82.49 Neigh | 0.003299 | 0.0072834 | 0.0088308 | 2.1 | 0.01 Comm | 4.9613 | 11.432 | 27.638 | 241.2 | 14.37 Output | 0.0040174 | 0.0040664 | 0.0043604 | 0.1 | 0.01 Modify | 0.027537 | 0.055127 | 0.083708 | 7.8 | 0.07 Other | | 2.431 | | | 3.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2505.75 ave 2940 max 1546 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39753 max 18132 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4191 0 -76497.015 0 -76497.015 823.15367 4192 0 -76497.015 0 -76497.015 823.15668 Loop time of 0.0264125 on 32 procs for 1 steps with 8640 atoms 51.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0147819 -76497.0147819 -76497.0147819 Force two-norm initial, final = 9.60514e-05 9.33378e-05 Force max component initial, final = 1.86306e-05 2.13121e-05 Final line search alpha, max atom move = 1 2.13121e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079579 | 0.011247 | 0.012457 | 1.5 | 42.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088882 | 0.0019851 | 0.0049932 | 3.4 | 7.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 7.1302e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01317 | | | 49.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2505.75 ave 2940 max 1546 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4192 0 -76497.015 0 -76497.015 823.15668 152119.73 4200 0 -76497.222 0 -76497.222 -20.808117 152166.25 4300 0 -76497.225 0 -76497.225 4.6611193 152165.19 4400 0 -76497.225 0 -76497.225 -12.179997 152166.1 4500 0 -76497.225 0 -76497.225 -0.98437174 152165.53 4600 0 -76497.226 0 -76497.226 -1.8803746 152165.5 4700 0 -76497.226 0 -76497.226 7.1526748 152165.22 4800 0 -76497.226 0 -76497.226 1.9036873 152165.6 4900 0 -76497.227 0 -76497.227 -2.1874959 152166.01 5000 0 -76497.227 0 -76497.227 -0.89311359 152165.9 5100 0 -76497.227 0 -76497.227 -0.08958173 152165.86 5200 0 -76497.227 0 -76497.227 0.085950781 152165.86 5300 0 -76497.227 0 -76497.227 -0.99053238 152165.96 5400 0 -76497.227 0 -76497.227 -0.033792249 152165.92 5500 0 -76497.227 0 -76497.227 -0.2767917 152165.94 5600 0 -76497.227 0 -76497.227 0.18832477 152165.95 5700 0 -76497.227 0 -76497.227 -1.6473432 152166.03 5800 0 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-0.00043706387 152166.52 29800 0 -76497.228 0 -76497.228 0.11381823 152166.52 29900 0 -76497.228 0 -76497.228 -0.024449982 152166.52 30000 0 -76497.228 0 -76497.228 -0.14046874 152166.53 30100 0 -76497.228 0 -76497.228 -0.059299993 152166.53 30200 0 -76497.228 0 -76497.228 0.026055738 152166.52 30300 0 -76497.228 0 -76497.228 0.00011117505 152166.52 30400 0 -76497.228 0 -76497.228 -0.019409194 152166.52 30500 0 -76497.228 0 -76497.228 -0.01421371 152166.52 30600 0 -76497.228 0 -76497.228 -0.01614103 152166.52 30700 0 -76497.228 0 -76497.228 -0.025134825 152166.52 30800 0 -76497.228 0 -76497.228 0.0072153777 152166.52 30900 0 -76497.228 0 -76497.228 -0.28910505 152166.54 31000 0 -76497.228 0 -76497.228 -0.025685409 152166.52 31100 0 -76497.228 0 -76497.228 0.030763433 152166.52 31200 0 -76497.228 0 -76497.228 0.00077855606 152166.54 31300 0 -76497.228 0 -76497.228 0.058389504 152166.53 31315 0 -76497.228 0 -76497.228 -0.00015561784 152166.54 Loop time of 381.446 on 32 procs for 27123 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0147819 -76497.2282904 -76497.2282904 Force two-norm initial, final = 354.697 9.50379e-05 Force max component initial, final = 338.957 4.72259e-05 Final line search alpha, max atom move = 1 4.72259e-05 Iterations, force evaluations = 27123 68147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.97 | 252.9 | 271.71 | 115.6 | 66.30 Neigh | 28.292 | 61.958 | 74.131 | 194.6 | 16.24 Comm | 24.734 | 48.8 | 110.52 | 442.2 | 12.79 Output | 0.026327 | 0.02702 | 0.029237 | 0.3 | 0.01 Modify | 0.10263 | 0.18021 | 0.26761 | 12.0 | 0.05 Other | | 17.58 | | | 4.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.25 ave 2947 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 34498 Dangerous builds = 31440 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31315 0 -76497.228 0 -76497.228 -0.00015561784 152166.54 31400 0 -76497.228 0 -76497.228 0.0099261026 152166.54 31488 0 -76497.228 0 -76497.228 -5.6120709e-06 152166.54 Loop time of 2.12369 on 32 procs for 173 steps with 8640 atoms 77.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2282904 -76497.2282904 -76497.2282904 Force two-norm initial, final = 9.50631e-05 9.58111e-05 Force max component initial, final = 4.7277e-05 3.28813e-05 Final line search alpha, max atom move = 1 3.28813e-05 Iterations, force evaluations = 173 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.5199 | 1.6704 | 14.1 | 71.57 Neigh | 0.060715 | 0.13275 | 0.15893 | 9.0 | 6.25 Comm | 0.12268 | 0.27316 | 0.64528 | 36.0 | 12.86 Output | 0.00016999 | 0.0001766 | 0.00018597 | 0.0 | 0.01 Modify | 0.0006299 | 0.0012562 | 0.0020812 | 1.3 | 0.06 Other | | 0.1964 | | | 9.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.25 ave 2947 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 74 Dangerous builds = 48 print "GAMMA: $a $b ${ener}" GAMMA: 2 8 -76497.2282903892 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 9*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 0.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-9y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76358.638 0 -76358.638 672.33907 100 0 -76473.83 0 -76473.83 -3163.5352 200 0 -76493.425 0 -76493.425 -3946.1977 300 0 -76494.847 0 -76494.847 -3196.1668 400 0 -76496.923 0 -76496.923 -721.61428 500 0 -76497.365 0 -76497.365 501.88872 600 0 -76497.381 0 -76497.381 502.09316 700 0 -76497.422 0 -76497.422 573.83447 800 0 -76497.434 0 -76497.434 599.6614 900 0 -76497.468 0 -76497.468 744.33567 1000 0 -76497.472 0 -76497.472 760.08864 1100 0 -76497.473 0 -76497.473 763.99262 1200 0 -76497.476 0 -76497.476 790.57328 1300 0 -76497.476 0 -76497.476 793.1423 1400 0 -76497.476 0 -76497.476 795.78231 1500 0 -76497.477 0 -76497.477 827.95992 1600 0 -76497.477 0 -76497.477 827.49922 1700 0 -76497.477 0 -76497.477 826.05861 1800 0 -76497.477 0 -76497.477 824.81697 1900 0 -76497.477 0 -76497.477 824.0388 2000 0 -76497.477 0 -76497.477 821.83891 2100 0 -76497.477 0 -76497.477 821.58304 2200 0 -76497.477 0 -76497.477 821.47156 2300 0 -76497.477 0 -76497.477 820.23693 2400 0 -76497.477 0 -76497.477 820.0998 2500 0 -76497.477 0 -76497.477 819.87704 2600 0 -76497.477 0 -76497.477 819.302 2700 0 -76497.477 0 -76497.477 819.20682 2800 0 -76497.477 0 -76497.477 819.08145 2900 0 -76497.477 0 -76497.477 818.932 3000 0 -76497.477 0 -76497.477 818.8911 3100 0 -76497.477 0 -76497.477 818.89167 3200 0 -76497.477 0 -76497.477 818.58412 3300 0 -76497.477 0 -76497.477 818.57585 3400 0 -76497.477 0 -76497.477 818.60392 3500 0 -76497.477 0 -76497.477 818.60043 3600 0 -76497.477 0 -76497.477 818.62206 3700 0 -76497.477 0 -76497.477 818.60177 3738 0 -76497.477 0 -76497.477 818.6091 Loop time of 71.2952 on 32 procs for 3738 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76358.6382384 -76497.4773819 -76497.4773819 Force two-norm initial, final = 60.3149 9.23457e-05 Force max component initial, final = 4.92871 1.17823e-05 Final line search alpha, max atom move = 1 1.17823e-05 Iterations, force evaluations = 3738 16508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.905 | 58.448 | 65.338 | 105.2 | 81.98 Neigh | 0.002461 | 0.0054487 | 0.00668 | 1.9 | 0.01 Comm | 4.3604 | 10.403 | 24.635 | 220.7 | 14.59 Output | 0.0035515 | 0.0036542 | 0.0038903 | 0.1 | 0.01 Modify | 0.02525 | 0.045777 | 0.068979 | 7.3 | 0.06 Other | | 2.389 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34079.2 ave 39691 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3738 0 -76497.477 0 -76497.477 818.6091 3740 0 -76497.477 0 -76497.477 818.61022 Loop time of 0.0335583 on 32 procs for 2 steps with 8640 atoms 60.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4773819 -76497.4773819 -76497.4773819 Force two-norm initial, final = 9.23457e-05 6.01957e-05 Force max component initial, final = 1.17823e-05 1.24612e-05 Final line search alpha, max atom move = 1 1.24612e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013031 | 0.018267 | 0.020227 | 1.9 | 54.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013325 | 0.0031314 | 0.0079162 | 4.2 | 9.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.3776e-05 | 2.5272e-05 | 0.1 | 0.04 Other | | 0.01215 | | | 36.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2494.12 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3740 0 -76497.477 0 -76497.477 818.61022 152119.73 3800 0 -76497.686 0 -76497.686 -2.5214555 152165.28 3900 0 -76497.687 0 -76497.687 0.59363766 152165.23 4000 0 -76497.687 0 -76497.687 4.5850677 152165.33 4100 0 -76497.687 0 -76497.687 0.14350624 152165.31 4200 0 -76497.687 0 -76497.687 11.433382 152164.98 4300 0 -76497.688 0 -76497.688 -0.47031787 152165.36 4400 0 -76497.688 0 -76497.688 -0.18775481 152165.36 4500 0 -76497.688 0 -76497.688 0.59983676 152165.33 4600 0 -76497.688 0 -76497.688 -0.73145602 152165.46 4700 0 -76497.688 0 -76497.688 -4.3770455 152165.53 4800 0 -76497.688 0 -76497.688 -0.032559998 152165.46 4900 0 -76497.688 0 -76497.688 -0.036954546 152165.59 5000 0 -76497.688 0 -76497.688 0.16704726 152165.59 5100 0 -76497.688 0 -76497.688 0.014750041 152165.6 5200 0 -76497.688 0 -76497.688 -0.019920944 152165.6 5300 0 -76497.688 0 -76497.688 0.21216029 152165.59 5400 0 -76497.688 0 -76497.688 0.31306429 152165.6 5500 0 -76497.688 0 -76497.688 -8.6491843 152166.11 5600 0 -76497.688 0 -76497.688 0.31961271 152165.67 5700 0 -76497.689 0 -76497.689 0.92925234 152165.8 5800 0 -76497.689 0 -76497.689 0.53779308 152165.83 5900 0 -76497.689 0 -76497.689 0.62058909 152165.83 6000 0 -76497.689 0 -76497.689 0.54468272 152165.83 6100 0 -76497.689 0 -76497.689 -0.1424184 152165.89 6200 0 -76497.689 0 -76497.689 -0.70923972 152165.91 6300 0 -76497.689 0 -76497.689 0.90677003 152165.85 6400 0 -76497.689 0 -76497.689 -0.021098621 152165.9 6500 0 -76497.689 0 -76497.689 0.19517849 152165.89 6600 0 -76497.689 0 -76497.689 0.073827029 152165.92 6700 0 -76497.689 0 -76497.689 0.78744886 152165.89 6800 0 -76497.689 0 -76497.689 -0.20204688 152165.94 6900 0 -76497.689 0 -76497.689 0.2718628 152165.92 7000 0 -76497.689 0 -76497.689 -0.018126102 152165.94 7100 0 -76497.689 0 -76497.689 0.19965819 152165.93 7200 0 -76497.689 0 -76497.689 -0.12389032 152165.94 7300 0 -76497.689 0 -76497.689 -0.01275738 152166.05 7400 0 -76497.689 0 -76497.689 -0.12866991 152166.05 7500 0 -76497.689 0 -76497.689 -0.050758939 152166.04 7600 0 -76497.689 0 -76497.689 -0.23880595 152166.05 7700 0 -76497.689 0 -76497.689 -0.51093144 152166.06 7800 0 -76497.689 0 -76497.689 -0.0085602438 152166.03 7900 0 -76497.689 0 -76497.689 0.015832336 152166.02 8000 0 -76497.689 0 -76497.689 0.043291308 152166.02 8100 0 -76497.689 0 -76497.689 0.05745239 152166.01 8200 0 -76497.689 0 -76497.689 -0.088857055 152166.02 8300 0 -76497.689 0 -76497.689 -0.67545687 152166.05 8400 0 -76497.689 0 -76497.689 0.11958668 152166 8500 0 -76497.689 0 -76497.689 -6.6649719 152166.34 8600 0 -76497.689 0 -76497.689 -0.171832 152166.01 8698 0 -76497.689 0 -76497.689 -1.7695119 152166.09 Loop time of 84.4949 on 32 procs for 4958 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.4773819 -76497.6892908 -76497.6892908 Force two-norm initial, final = 353.884 0.296895 Force max component initial, final = 338.001 0.215977 Final line search alpha, max atom move = 1.83245e-06 3.95769e-07 Iterations, force evaluations = 4958 16421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.072 | 59.891 | 65.137 | 75.3 | 70.88 Neigh | 4.1407 | 9.0365 | 10.829 | 74.9 | 10.69 Comm | 5.5512 | 11.249 | 25.744 | 217.2 | 13.31 Output | 0.0046754 | 0.0048478 | 0.0052381 | 0.1 | 0.01 Modify | 0.025928 | 0.038399 | 0.049132 | 3.6 | 0.05 Other | | 4.276 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2491.12 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 5038 Dangerous builds = 3931 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8698 0 -76497.689 0 -76497.689 -1.7695119 152166.09 8700 0 -76497.689 0 -76497.689 -0.032101655 152166 8800 0 -76497.689 0 -76497.689 -0.62353198 152166.03 8900 0 -76497.689 0 -76497.689 -0.022904689 152166 9000 0 -76497.689 0 -76497.689 0.46958931 152165.91 9018 0 -76497.689 0 -76497.689 0.66159064 152165.9 Loop time of 5.27727 on 32 procs for 320 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.6892908 -76497.6893628 -76497.6893628 Force two-norm initial, final = 0.29701 0.116575 Force max component initial, final = 0.216209 0.0902609 Final line search alpha, max atom move = 4.84405e-06 4.37229e-07 Iterations, force evaluations = 320 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9794 | 3.8137 | 4.1886 | 21.1 | 72.27 Neigh | 0.19246 | 0.41937 | 0.50271 | 16.1 | 7.95 Comm | 0.31358 | 0.695 | 1.6173 | 55.9 | 13.17 Output | 0.00037432 | 0.00039052 | 0.00042915 | 0.1 | 0.01 Modify | 0.0015962 | 0.0029737 | 0.0046325 | 1.9 | 0.06 Other | | 0.3459 | | | 6.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2491.12 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 234 Dangerous builds = 169 print "GAMMA: $a $b ${ener}" GAMMA: 2 9 -76497.6893628447 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 10*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-10y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76347.334 0 -76347.334 1159.7627 100 0 -76476.645 0 -76476.645 -3245.6871 200 0 -76493.886 0 -76493.886 -3999.9506 300 0 -76495.404 0 -76495.404 -3176.6926 400 0 -76497.667 0 -76497.667 86.280413 500 0 -76497.698 0 -76497.698 131.31671 600 0 -76497.783 0 -76497.783 295.69305 700 0 -76497.86 0 -76497.86 498.97787 800 0 -76497.873 0 -76497.873 560.35951 900 0 -76497.882 0 -76497.882 591.55698 1000 0 -76497.891 0 -76497.891 641.94206 1100 0 -76497.893 0 -76497.893 656.55029 1200 0 -76497.904 0 -76497.904 792.82947 1300 0 -76497.904 0 -76497.904 797.11065 1400 0 -76497.904 0 -76497.904 800.6908 1500 0 -76497.904 0 -76497.904 803.41771 1600 0 -76497.904 0 -76497.904 804.21101 1700 0 -76497.904 0 -76497.904 805.51842 1800 0 -76497.904 0 -76497.904 822.91655 1900 0 -76497.904 0 -76497.904 822.53921 2000 0 -76497.904 0 -76497.904 813.73782 2100 0 -76497.904 0 -76497.904 813.69497 2200 0 -76497.904 0 -76497.904 813.76286 2300 0 -76497.904 0 -76497.904 813.82013 2400 0 -76497.904 0 -76497.904 813.95937 2500 0 -76497.904 0 -76497.904 813.99875 2600 0 -76497.904 0 -76497.904 813.99412 2700 0 -76497.904 0 -76497.904 814.01491 2800 0 -76497.904 0 -76497.904 814.00047 2900 0 -76497.904 0 -76497.904 813.97447 2946 0 -76497.904 0 -76497.904 813.9988 Loop time of 53.3829 on 32 procs for 2946 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76347.334384 -76497.9044914 -76497.9044914 Force two-norm initial, final = 75.325 9.94693e-05 Force max component initial, final = 6.39197 1.92389e-05 Final line search alpha, max atom move = 1 1.92389e-05 Iterations, force evaluations = 2946 12351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.311 | 43.679 | 48.885 | 90.7 | 81.82 Neigh | 0.0024631 | 0.0054509 | 0.0066931 | 1.9 | 0.01 Comm | 3.265 | 7.8411 | 18.414 | 188.3 | 14.69 Output | 0.0028353 | 0.002908 | 0.003242 | 0.1 | 0.01 Modify | 0.020067 | 0.034409 | 0.055043 | 6.2 | 0.06 Other | | 1.82 | | | 3.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2514.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39704 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090367 Ave neighs/atom = 126.2 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2946 0 -76497.904 0 -76497.904 813.9988 2948 0 -76497.904 0 -76497.904 813.99825 Loop time of 0.0348461 on 32 procs for 2 steps with 8640 atoms 60.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.9044914 -76497.9044914 -76497.9044914 Force two-norm initial, final = 9.94693e-05 8.81628e-05 Force max component initial, final = 1.92389e-05 3.16192e-05 Final line search alpha, max atom move = 1 3.16192e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013033 | 0.018245 | 0.020226 | 1.9 | 52.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013459 | 0.0031674 | 0.0079179 | 4.2 | 9.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.1258e-05 | 2.0027e-05 | 0.1 | 0.03 Other | | 0.01342 | | | 38.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2503.25 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.9 ave 39751 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090396 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2948 0 -76497.904 0 -76497.904 813.99825 152119.73 3000 0 -76498.113 0 -76498.113 -0.13391953 152164.9 3100 0 -76498.113 0 -76498.113 -0.85238988 152164.58 3200 0 -76498.113 0 -76498.113 -8.4859616 152165.02 3300 0 -76498.114 0 -76498.114 0.7991745 152164.61 3400 0 -76498.114 0 -76498.114 0.26967045 152164.62 3500 0 -76498.114 0 -76498.114 -1.0450958 152164.74 3600 0 -76498.114 0 -76498.114 -5.4288336 152164.92 3700 0 -76498.114 0 -76498.114 -1.1941809 152164.65 3800 0 -76498.114 0 -76498.114 -0.48439386 152164.74 3900 0 -76498.114 0 -76498.114 0.27012008 152164.68 4000 0 -76498.114 0 -76498.114 -0.84979472 152164.74 4100 0 -76498.114 0 -76498.114 1.1006231 152164.67 4200 0 -76498.114 0 -76498.114 0.40207851 152164.84 4300 0 -76498.114 0 -76498.114 0.97400258 152164.8 4400 0 -76498.114 0 -76498.114 -0.13978455 152164.88 4500 0 -76498.114 0 -76498.114 0.070650908 152164.88 4600 0 -76498.114 0 -76498.114 2.6580321 152164.75 4700 0 -76498.114 0 -76498.114 -0.044539081 152164.9 4800 0 -76498.114 0 -76498.114 -5.8720074 152165.24 4900 0 -76498.115 0 -76498.115 1.8700761 152164.87 5000 0 -76498.115 0 -76498.115 0.044012241 152164.97 5100 0 -76498.115 0 -76498.115 2.7773098 152164.83 5200 0 -76498.115 0 -76498.115 0.29281254 152164.97 5300 0 -76498.115 0 -76498.115 -0.13264779 152164.97 5400 0 -76498.115 0 -76498.115 0.074697908 152164.99 5500 0 -76498.115 0 -76498.115 3.3722657 152164.75 5600 0 -76498.115 0 -76498.115 -0.5179541 152165.01 5700 0 -76498.115 0 -76498.115 0.21085115 152165.05 5800 0 -76498.115 0 -76498.115 -0.193826 152165.06 5900 0 -76498.115 0 -76498.115 1.3550897 152164.99 6000 0 -76498.115 0 -76498.115 -0.097637853 152165.04 6100 0 -76498.115 0 -76498.115 -0.033281678 152164.99 6200 0 -76498.115 0 -76498.115 -0.29316326 152165.02 6300 0 -76498.115 0 -76498.115 -0.30619803 152165.02 6400 0 -76498.115 0 -76498.115 -0.27642208 152165.02 6500 0 -76498.115 0 -76498.115 -0.03013058 152165.01 6600 0 -76498.115 0 -76498.115 -0.39342069 152165.03 6700 0 -76498.115 0 -76498.115 -0.1562431 152165.02 6800 0 -76498.115 0 -76498.115 -0.10706905 152165.02 6900 0 -76498.115 0 -76498.115 -0.23823928 152165.02 7000 0 -76498.115 0 -76498.115 -0.064068185 152165.02 7100 0 -76498.115 0 -76498.115 -0.046732898 152165.01 7200 0 -76498.115 0 -76498.115 -0.083968394 152165.02 7300 0 -76498.115 0 -76498.115 -0.013696858 152165.01 7400 0 -76498.115 0 -76498.115 -0.14879518 152165.02 7500 0 -76498.115 0 -76498.115 -1.0506053 152165.06 7600 0 -76498.115 0 -76498.115 -0.049422885 152165.01 7700 0 -76498.115 0 -76498.115 0.025339909 152165 7800 0 -76498.115 0 -76498.115 -0.034599267 152165.01 7900 0 -76498.115 0 -76498.115 0.0040157527 152165 8000 0 -76498.115 0 -76498.115 -0.0027797396 152165 8100 0 -76498.115 0 -76498.115 0.067244999 152165 8200 0 -76498.115 0 -76498.115 0.69587258 152164.96 8300 0 -76498.115 0 -76498.115 0.15027168 152164.99 8400 0 -76498.115 0 -76498.115 -0.43744444 152165.02 8500 0 -76498.115 0 -76498.115 -0.11919435 152165 8600 0 -76498.115 0 -76498.115 -0.18820447 152165.01 8700 0 -76498.115 0 -76498.115 0.053828951 152164.99 8800 0 -76498.115 0 -76498.115 0.012712188 152164.99 8900 0 -76498.115 0 -76498.115 0.060715509 152164.99 9000 0 -76498.115 0 -76498.115 0.52307757 152164.96 9100 0 -76498.115 0 -76498.115 -0.031546862 152164.99 9200 0 -76498.115 0 -76498.115 0.15138496 152164.98 9300 0 -76498.115 0 -76498.115 7.5035175e-05 152164.99 9400 0 -76498.115 0 -76498.115 -0.0052645251 152164.99 9500 0 -76498.115 0 -76498.115 0.013644193 152164.99 9600 0 -76498.115 0 -76498.115 0.66865485 152164.95 9700 0 -76498.115 0 -76498.115 -0.0040925471 152164.99 9800 0 -76498.115 0 -76498.115 -0.00090966506 152164.99 9900 0 -76498.115 0 -76498.115 0.057794132 152164.98 10000 0 -76498.115 0 -76498.115 -0.025006949 152164.99 10100 0 -76498.115 0 -76498.115 0.015466211 152164.99 10200 0 -76498.115 0 -76498.115 0.29410843 152164.97 10300 0 -76498.115 0 -76498.115 0.0056974343 152164.99 10400 0 -76498.115 0 -76498.115 0.22871922 152164.97 10500 0 -76498.115 0 -76498.115 -0.13921528 152164.99 10600 0 -76498.115 0 -76498.115 0.10175845 152164.98 10700 0 -76498.115 0 -76498.115 0.10897798 152164.98 10800 0 -76498.115 0 -76498.115 0.058685508 152164.98 10900 0 -76498.115 0 -76498.115 0.052183286 152164.98 11000 0 -76498.115 0 -76498.115 0.5674459 152164.95 11100 0 -76498.115 0 -76498.115 1.26938 152164.91 11200 0 -76498.115 0 -76498.115 0.031379589 152164.98 11300 0 -76498.115 0 -76498.115 0.10493448 152164.97 11400 0 -76498.115 0 -76498.115 0.011645337 152164.98 11500 0 -76498.115 0 -76498.115 -0.050997386 152164.98 11600 0 -76498.115 0 -76498.115 0.064900071 152164.97 11700 0 -76498.115 0 -76498.115 -0.22890307 152164.99 11800 0 -76498.115 0 -76498.115 2.2206362e-05 152164.98 11900 0 -76498.115 0 -76498.115 0.09098017 152164.97 12000 0 -76498.115 0 -76498.115 -0.10550215 152164.97 12100 0 -76498.115 0 -76498.115 0.78011936 152164.92 12200 0 -76498.115 0 -76498.115 -0.0001986917 152164.97 12300 0 -76498.115 0 -76498.115 0.055315249 152164.96 12400 0 -76498.115 0 -76498.115 -3.0656263e-05 152164.97 12500 0 -76498.115 0 -76498.115 0.0072910612 152164.97 12600 0 -76498.115 0 -76498.115 -0.00082715306 152164.97 12700 0 -76498.115 0 -76498.115 0.07735356 152164.96 12800 0 -76498.115 0 -76498.115 -0.0035236553 152164.97 12900 0 -76498.115 0 -76498.115 0.12701824 152164.96 13000 0 -76498.115 0 -76498.115 -0.013956317 152164.97 13100 0 -76498.115 0 -76498.115 0.11309463 152164.96 13200 0 -76498.115 0 -76498.115 -0.00057617034 152164.97 13300 0 -76498.115 0 -76498.115 -0.15636169 152164.98 13400 0 -76498.115 0 -76498.115 -0.48483467 152164.99 13500 0 -76498.115 0 -76498.115 -0.010550727 152164.97 13600 0 -76498.115 0 -76498.115 0.20668265 152164.96 13700 0 -76498.115 0 -76498.115 -0.046053298 152164.97 13800 0 -76498.115 0 -76498.115 0.010058492 152164.97 13900 0 -76498.115 0 -76498.115 0.060276029 152164.96 14000 0 -76498.115 0 -76498.115 0.0019443718 152164.97 14100 0 -76498.115 0 -76498.115 -0.23501775 152164.98 14200 0 -76498.115 0 -76498.115 -0.014990575 152164.97 14300 0 -76498.115 0 -76498.115 -0.0037304431 152164.97 14400 0 -76498.115 0 -76498.115 -0.00056936441 152164.97 14500 0 -76498.115 0 -76498.115 -0.11078332 152164.97 14600 0 -76498.115 0 -76498.115 0.0095208599 152164.97 14700 0 -76498.115 0 -76498.115 -0.40637192 152164.99 14800 0 -76498.115 0 -76498.115 -0.23210525 152164.98 14900 0 -76498.115 0 -76498.115 0.014954717 152164.97 15000 0 -76498.115 0 -76498.115 -0.057686313 152164.97 15094 0 -76498.115 0 -76498.115 -0.035433999 152164.97 Loop time of 179.255 on 32 procs for 12146 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.9044914 -76498.1149073 -76498.1149073 Force two-norm initial, final = 352.893 0.0598132 Force max component initial, final = 336.898 0.0477411 Final line search alpha, max atom move = 2.36645e-05 1.12977e-06 Iterations, force evaluations = 12146 34805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.32 | 126.83 | 137.88 | 107.9 | 70.75 Neigh | 8.7562 | 19.176 | 22.968 | 109.3 | 10.70 Comm | 11.707 | 23.861 | 54.289 | 312.5 | 13.31 Output | 0.011874 | 0.012051 | 0.012949 | 0.2 | 0.01 Modify | 0.052377 | 0.079208 | 0.11238 | 5.6 | 0.04 Other | | 9.301 | | | 5.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2501.88 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.4 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090348 Ave neighs/atom = 126.198 Neighbor list builds = 10684 Dangerous builds = 8306 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15094 0 -76498.115 0 -76498.115 -0.035433999 152164.97 15100 0 -76498.115 0 -76498.115 -0.023514143 152164.97 15200 0 -76498.115 0 -76498.115 0.018952634 152164.97 15300 0 -76498.115 0 -76498.115 -0.0084202919 152164.97 15400 0 -76498.115 0 -76498.115 -0.036837851 152164.97 15500 0 -76498.115 0 -76498.115 0.055195732 152164.96 15600 0 -76498.115 0 -76498.115 0.065886861 152164.96 15700 0 -76498.115 0 -76498.115 0.031913925 152164.97 15800 0 -76498.115 0 -76498.115 0.11781271 152164.96 15900 0 -76498.115 0 -76498.115 -0.031230098 152164.97 16000 0 -76498.115 0 -76498.115 -0.0030635762 152164.97 16100 0 -76498.115 0 -76498.115 0.0034560702 152164.97 16200 0 -76498.115 0 -76498.115 -0.036903382 152164.97 16300 0 -76498.115 0 -76498.115 0.01022112 152164.97 16400 0 -76498.115 0 -76498.115 0.0031831461 152164.97 16500 0 -76498.115 0 -76498.115 0.13732866 152164.96 16600 0 -76498.115 0 -76498.115 -0.25917128 152164.98 16700 0 -76498.115 0 -76498.115 -0.087548569 152164.97 16800 0 -76498.115 0 -76498.115 -0.024487363 152164.97 16900 0 -76498.115 0 -76498.115 0.28272043 152164.95 17000 0 -76498.115 0 -76498.115 -0.013082995 152164.97 17100 0 -76498.115 0 -76498.115 -0.053958265 152164.97 17200 0 -76498.115 0 -76498.115 0.43131212 152164.94 17300 0 -76498.115 0 -76498.115 -0.13513831 152164.97 17400 0 -76498.115 0 -76498.115 -0.0025537216 152164.97 17500 0 -76498.115 0 -76498.115 -0.0049313204 152164.97 17600 0 -76498.115 0 -76498.115 -0.100654 152164.97 17700 0 -76498.115 0 -76498.115 0.16543595 152164.96 17800 0 -76498.115 0 -76498.115 -0.098609262 152164.97 17900 0 -76498.115 0 -76498.115 -0.0050050296 152164.97 18000 0 -76498.115 0 -76498.115 -0.0098414725 152164.97 18100 0 -76498.115 0 -76498.115 -0.0050065555 152164.97 18200 0 -76498.115 0 -76498.115 -0.054734521 152164.97 18300 0 -76498.115 0 -76498.115 -0.019298875 152164.97 18400 0 -76498.115 0 -76498.115 -0.28915744 152164.98 18500 0 -76498.115 0 -76498.115 -0.0091979833 152164.97 18600 0 -76498.115 0 -76498.115 -0.1450626 152164.97 18700 0 -76498.115 0 -76498.115 -0.19857183 152164.98 18800 0 -76498.115 0 -76498.115 0.018745406 152164.96 18900 0 -76498.115 0 -76498.115 0.055655204 152164.96 19000 0 -76498.115 0 -76498.115 0.0048344554 152164.96 19100 0 -76498.115 0 -76498.115 -0.039835972 152164.96 19200 0 -76498.115 0 -76498.115 -0.0058366232 152164.96 19300 0 -76498.115 0 -76498.115 0.021006923 152164.96 19400 0 -76498.115 0 -76498.115 -0.00019920676 152164.96 19500 0 -76498.115 0 -76498.115 0.021582233 152164.96 19600 0 -76498.115 0 -76498.115 0.00068370492 152164.96 19700 0 -76498.115 0 -76498.115 0.10805762 152164.96 19800 0 -76498.115 0 -76498.115 -0.0016197021 152164.96 19900 0 -76498.115 0 -76498.115 0.020837209 152164.96 20000 0 -76498.115 0 -76498.115 -0.0010081017 152164.96 20100 0 -76498.115 0 -76498.115 -0.00067716279 152164.96 20200 0 -76498.115 0 -76498.115 0.0008874191 152164.96 20300 0 -76498.115 0 -76498.115 -0.00046541145 152164.96 20400 0 -76498.115 0 -76498.115 0.0061567431 152164.96 20500 0 -76498.115 0 -76498.115 0.0010520927 152164.96 20600 0 -76498.115 0 -76498.115 0.0078696877 152164.96 20700 0 -76498.115 0 -76498.115 -0.030335901 152164.96 20800 0 -76498.115 0 -76498.115 -0.028621282 152164.96 20802 0 -76498.115 0 -76498.115 0.05786473 152164.96 Loop time of 75.7163 on 32 procs for 5708 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.1149073 -76498.1149166 -76498.1149166 Force two-norm initial, final = 0.0597869 0.0116975 Force max component initial, final = 0.0477127 0.0107996 Final line search alpha, max atom move = 0.000113711 1.22803e-06 Iterations, force evaluations = 5708 15544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.336 | 56.001 | 61.52 | 83.0 | 73.96 Neigh | 2.4613 | 5.3893 | 6.4545 | 58.0 | 7.12 Comm | 4.6859 | 10.26 | 23.898 | 213.7 | 13.55 Output | 0.0056329 | 0.0057382 | 0.0061955 | 0.1 | 0.01 Modify | 0.023146 | 0.043452 | 0.066679 | 6.9 | 0.06 Other | | 4.016 | | | 5.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2501.88 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.4 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090348 Ave neighs/atom = 126.198 Neighbor list builds = 3002 Dangerous builds = 1967 print "GAMMA: $a $b ${ener}" GAMMA: 2 10 -76498.1149165897 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 11*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-11y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76333.352 0 -76333.352 1570.7405 100 0 -76479.402 0 -76479.402 -3359.7215 200 0 -76494.419 0 -76494.419 -4030.443 300 0 -76496.353 0 -76496.353 -2839.9752 400 0 -76497.946 0 -76497.946 -359.65111 500 0 -76498.11 0 -76498.11 33.488143 600 0 -76498.156 0 -76498.156 77.754939 700 0 -76498.246 0 -76498.246 359.7148 800 0 -76498.26 0 -76498.26 477.01137 900 0 -76498.274 0 -76498.274 509.90443 1000 0 -76498.281 0 -76498.281 570.20772 1100 0 -76498.285 0 -76498.285 593.59185 1200 0 -76498.288 0 -76498.288 627.43914 1300 0 -76498.293 0 -76498.293 803.19365 1400 0 -76498.295 0 -76498.295 795.66752 1500 0 -76498.295 0 -76498.295 796.63807 1600 0 -76498.295 0 -76498.295 797.74825 1700 0 -76498.295 0 -76498.295 798.31451 1800 0 -76498.295 0 -76498.295 798.76532 1900 0 -76498.295 0 -76498.295 800.78312 2000 0 -76498.295 0 -76498.295 801.46258 2100 0 -76498.295 0 -76498.295 801.86189 2200 0 -76498.295 0 -76498.295 802.55454 2300 0 -76498.295 0 -76498.295 802.81203 2400 0 -76498.295 0 -76498.295 804.21629 2500 0 -76498.295 0 -76498.295 804.20146 2600 0 -76498.295 0 -76498.295 804.81685 2611 0 -76498.295 0 -76498.295 804.81034 Loop time of 57.8882 on 32 procs for 2611 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76333.3519204 -76498.2952704 -76498.2952704 Force two-norm initial, final = 90.0017 9.55254e-05 Force max component initial, final = 8.0925 2.5748e-05 Final line search alpha, max atom move = 1 2.5748e-05 Iterations, force evaluations = 2611 13461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.147 | 47.547 | 52.999 | 94.6 | 82.14 Neigh | 0.001641 | 0.0036402 | 0.0044899 | 1.5 | 0.01 Comm | 3.5709 | 8.4112 | 19.944 | 199.9 | 14.53 Output | 0.0024962 | 0.0025699 | 0.0026824 | 0.1 | 0.00 Modify | 0.022751 | 0.039598 | 0.057523 | 6.3 | 0.07 Other | | 1.884 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2505.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34061.2 ave 39711 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089960 Ave neighs/atom = 126.153 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2611 0 -76498.295 0 -76498.295 804.81034 2688 0 -76498.295 0 -76498.295 804.71919 Loop time of 0.932288 on 32 procs for 77 steps with 8640 atoms 76.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2952704 -76498.2952704 -76498.2952704 Force two-norm initial, final = 9.55254e-05 8.8317e-05 Force max component initial, final = 2.5748e-05 2.58529e-05 Final line search alpha, max atom move = 1 2.58529e-05 Iterations, force evaluations = 77 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52747 | 0.72618 | 0.80632 | 11.5 | 77.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052877 | 0.12523 | 0.30266 | 25.2 | 13.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00029206 | 0.00052865 | 0.00084996 | 0.6 | 0.06 Other | | 0.08035 | | | 8.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.6 ave 39754 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090419 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2688 0 -76498.295 0 -76498.295 804.71919 152119.73 2700 0 -76498.499 0 -76498.499 3.8074914 152165.17 2800 0 -76498.502 0 -76498.502 -0.051421236 152164.54 2900 0 -76498.502 0 -76498.502 6.3440194 152163.92 3000 0 -76498.503 0 -76498.503 0.13957822 152164.64 3100 0 -76498.503 0 -76498.503 2.4314603 152164.52 3200 0 -76498.503 0 -76498.503 -1.6742424 152164.8 3300 0 -76498.503 0 -76498.503 0.24138848 152164.7 3400 0 -76498.503 0 -76498.503 0.67358509 152164.69 3500 0 -76498.503 0 -76498.503 -0.31605486 152164.74 3600 0 -76498.503 0 -76498.503 -3.6916187 152165.03 3700 0 -76498.503 0 -76498.503 3.8730012 152164.56 3800 0 -76498.503 0 -76498.503 11.204877 152164.2 3900 0 -76498.503 0 -76498.503 0.65287222 152164.75 4000 0 -76498.503 0 -76498.503 -1.2376464 152164.87 4100 0 -76498.503 0 -76498.503 0.035262048 152164.93 4200 0 -76498.503 0 -76498.503 0.090338563 152164.95 4300 0 -76498.503 0 -76498.503 -0.016886831 152164.95 4400 0 -76498.503 0 -76498.503 -0.9252448 152165.02 4500 0 -76498.503 0 -76498.503 2.3042023 152164.98 4600 0 -76498.503 0 -76498.503 -0.053679245 152165.1 4700 0 -76498.503 0 -76498.503 -0.020613149 152165.11 4800 0 -76498.503 0 -76498.503 -0.066698668 152165.11 4900 0 -76498.504 0 -76498.504 0.59438257 152165.09 5000 0 -76498.504 0 -76498.504 0.054135321 152165.13 5100 0 -76498.504 0 -76498.504 -0.093339398 152165.14 5200 0 -76498.504 0 -76498.504 0.4240848 152165.13 5300 0 -76498.504 0 -76498.504 0.63406311 152165.12 5400 0 -76498.504 0 -76498.504 0.3042368 152165.16 5500 0 -76498.504 0 -76498.504 -0.41350038 152165.21 5600 0 -76498.504 0 -76498.504 0.23578737 152165.18 5700 0 -76498.504 0 -76498.504 0.6122501 152165.16 5800 0 -76498.504 0 -76498.504 0.53213367 152165.19 5900 0 -76498.504 0 -76498.504 0.59606541 152165.19 6000 0 -76498.504 0 -76498.504 -0.6373527 152165.25 6100 0 -76498.504 0 -76498.504 0.84772392 152165.17 6200 0 -76498.504 0 -76498.504 0.27444072 152165.21 6300 0 -76498.504 0 -76498.504 0.079119778 152165.3 6400 0 -76498.504 0 -76498.504 -0.48641515 152165.34 6500 0 -76498.504 0 -76498.504 -0.18910254 152165.32 6600 0 -76498.504 0 -76498.504 -0.19026818 152165.32 6700 0 -76498.504 0 -76498.504 0.16045544 152165.3 6800 0 -76498.504 0 -76498.504 -0.2024236 152165.32 6900 0 -76498.504 0 -76498.504 0.075244233 152165.3 7000 0 -76498.504 0 -76498.504 -0.13517064 152165.32 7100 0 -76498.504 0 -76498.504 0.043304252 152165.3 7200 0 -76498.504 0 -76498.504 0.11056119 152165.3 7300 0 -76498.504 0 -76498.504 -0.024803322 152165.31 7400 0 -76498.504 0 -76498.504 0.077446262 152165.29 7500 0 -76498.504 0 -76498.504 -0.17677411 152165.31 7600 0 -76498.504 0 -76498.504 0.014258939 152165.3 7700 0 -76498.504 0 -76498.504 0.0068993776 152165.3 7800 0 -76498.504 0 -76498.504 0.27242921 152165.28 7900 0 -76498.504 0 -76498.504 0.086611924 152165.29 8000 0 -76498.504 0 -76498.504 -0.013819759 152165.3 8100 0 -76498.504 0 -76498.504 -0.20212873 152165.31 8200 0 -76498.504 0 -76498.504 0.29607021 152165.28 8300 0 -76498.504 0 -76498.504 0.010057293 152165.3 8400 0 -76498.504 0 -76498.504 -0.0086281453 152165.3 8500 0 -76498.504 0 -76498.504 -0.0012496259 152165.3 8600 0 -76498.504 0 -76498.504 0.084674477 152165.29 8700 0 -76498.504 0 -76498.504 -0.083236877 152165.3 8800 0 -76498.504 0 -76498.504 -0.68760043 152165.33 8900 0 -76498.504 0 -76498.504 0.19273362 152165.29 9000 0 -76498.504 0 -76498.504 -0.22160641 152165.31 9100 0 -76498.504 0 -76498.504 0.24175625 152165.28 9200 0 -76498.504 0 -76498.504 -0.3107074 152165.31 9300 0 -76498.504 0 -76498.504 0.044671418 152165.29 9400 0 -76498.504 0 -76498.504 0.088053156 152165.29 9500 0 -76498.504 0 -76498.504 0.091553386 152165.29 9600 0 -76498.504 0 -76498.504 -0.014354151 152165.3 9700 0 -76498.504 0 -76498.504 -0.30455008 152165.31 9800 0 -76498.504 0 -76498.504 -0.66306567 152165.33 9900 0 -76498.504 0 -76498.504 -0.082996845 152165.3 10000 0 -76498.504 0 -76498.504 -0.11430601 152165.3 10100 0 -76498.504 0 -76498.504 -0.063703816 152165.3 10200 0 -76498.504 0 -76498.504 -0.2401431 152165.31 10300 0 -76498.504 0 -76498.504 -0.085962231 152165.3 10400 0 -76498.504 0 -76498.504 -0.0792761 152165.3 10500 0 -76498.504 0 -76498.504 -0.11134711 152165.3 10600 0 -76498.504 0 -76498.504 -0.031239746 152165.3 10700 0 -76498.504 0 -76498.504 -0.4058861 152165.3 10800 0 -76498.504 0 -76498.504 -0.041488064 152165.3 10900 0 -76498.504 0 -76498.504 -0.060106088 152165.3 11000 0 -76498.504 0 -76498.504 -0.063028589 152165.3 11100 0 -76498.504 0 -76498.504 -0.11768258 152165.3 11200 0 -76498.504 0 -76498.504 -0.15268477 152165.3 11300 0 -76498.504 0 -76498.504 -0.087535067 152165.3 11400 0 -76498.504 0 -76498.504 -0.10509396 152165.3 11500 0 -76498.504 0 -76498.504 -0.36197746 152165.31 11600 0 -76498.504 0 -76498.504 -0.03402909 152165.3 11700 0 -76498.504 0 -76498.504 -0.084568453 152165.3 11800 0 -76498.504 0 -76498.504 -0.069971605 152165.3 11900 0 -76498.504 0 -76498.504 -0.25991094 152165.31 12000 0 -76498.504 0 -76498.504 -0.05585839 152165.3 12100 0 -76498.504 0 -76498.504 -0.072054677 152165.3 12200 0 -76498.504 0 -76498.504 -0.15134218 152165.3 12300 0 -76498.504 0 -76498.504 -0.10160375 152165.3 12400 0 -76498.504 0 -76498.504 -0.069729697 152165.3 12500 0 -76498.504 0 -76498.504 -0.068157748 152165.3 12600 0 -76498.504 0 -76498.504 -0.11525482 152165.3 12700 0 -76498.504 0 -76498.504 -0.084806654 152165.3 12800 0 -76498.504 0 -76498.504 -0.11044495 152165.3 12900 0 -76498.504 0 -76498.504 -0.14564517 152165.3 13000 0 -76498.504 0 -76498.504 -0.082174405 152165.3 13100 0 -76498.504 0 -76498.504 -0.1163301 152165.3 13200 0 -76498.504 0 -76498.504 -0.076255643 152165.3 13300 0 -76498.504 0 -76498.504 -0.066543709 152165.3 13400 0 -76498.504 0 -76498.504 -0.092003322 152165.3 13500 0 -76498.504 0 -76498.504 -0.08182182 152165.3 13600 0 -76498.504 0 -76498.504 -0.092513122 152165.3 13700 0 -76498.504 0 -76498.504 -0.10079913 152165.3 13800 0 -76498.504 0 -76498.504 -0.082214911 152165.3 13900 0 -76498.504 0 -76498.504 -0.10159077 152165.3 14000 0 -76498.504 0 -76498.504 -0.10685849 152165.3 14100 0 -76498.504 0 -76498.504 -0.032164231 152165.3 14200 0 -76498.504 0 -76498.504 -0.068558559 152165.3 14300 0 -76498.504 0 -76498.504 -0.060601391 152165.3 14400 0 -76498.504 0 -76498.504 -0.080161503 152165.3 14500 0 -76498.504 0 -76498.504 -0.039643793 152165.3 14600 0 -76498.504 0 -76498.504 -0.052093863 152165.3 14700 0 -76498.504 0 -76498.504 -0.20586279 152165.3 14800 0 -76498.504 0 -76498.504 -0.082127081 152165.3 14900 0 -76498.504 0 -76498.504 -0.045012596 152165.3 15000 0 -76498.504 0 -76498.504 -0.1757836 152165.3 15100 0 -76498.504 0 -76498.504 -0.06878801 152165.3 15200 0 -76498.504 0 -76498.504 -0.11042286 152165.3 15300 0 -76498.504 0 -76498.504 -0.053736384 152165.3 15400 0 -76498.504 0 -76498.504 -0.091325405 152165.3 15500 0 -76498.504 0 -76498.504 -0.046018287 152165.3 15600 0 -76498.504 0 -76498.504 -0.17455725 152165.3 15700 0 -76498.504 0 -76498.504 -0.024630198 152165.3 15800 0 -76498.504 0 -76498.504 -0.20724489 152165.3 15900 0 -76498.504 0 -76498.504 -0.043189364 152165.3 16000 0 -76498.504 0 -76498.504 -0.043541315 152165.3 16100 0 -76498.504 0 -76498.504 -0.067539934 152165.3 16200 0 -76498.504 0 -76498.504 -0.08792612 152165.3 16300 0 -76498.504 0 -76498.504 -0.068060394 152165.3 16400 0 -76498.504 0 -76498.504 -0.080819364 152165.3 16500 0 -76498.504 0 -76498.504 -0.088557897 152165.3 16600 0 -76498.504 0 -76498.504 -0.083330391 152165.3 16700 0 -76498.504 0 -76498.504 -0.084258657 152165.3 16800 0 -76498.504 0 -76498.504 -0.13768455 152165.3 16900 0 -76498.504 0 -76498.504 -0.036564715 152165.3 17000 0 -76498.504 0 -76498.504 -0.1348876 152165.29 17100 0 -76498.504 0 -76498.504 -0.044986693 152165.29 17200 0 -76498.504 0 -76498.504 -0.015953993 152165.29 17300 0 -76498.504 0 -76498.504 -0.08160563 152165.3 17400 0 -76498.504 0 -76498.504 -0.093357812 152165.3 17500 0 -76498.504 0 -76498.504 -1.3076374 152165.36 17600 0 -76498.504 0 -76498.504 -0.072464728 152165.29 17700 0 -76498.504 0 -76498.504 -0.02498982 152165.29 17800 0 -76498.504 0 -76498.504 -0.086918727 152165.3 17900 0 -76498.504 0 -76498.504 -0.11132853 152165.3 18000 0 -76498.504 0 -76498.504 -0.33281497 152165.3 18100 0 -76498.504 0 -76498.504 -0.061559698 152165.3 18200 0 -76498.504 0 -76498.504 -0.05797052 152165.3 18300 0 -76498.504 0 -76498.504 -0.063933222 152165.3 18400 0 -76498.504 0 -76498.504 -0.12709484 152165.3 18500 0 -76498.504 0 -76498.504 -0.11287995 152165.3 18600 0 -76498.504 0 -76498.504 -0.067588623 152165.3 18700 0 -76498.504 0 -76498.504 -0.047326935 152165.3 18800 0 -76498.504 0 -76498.504 -0.066404299 152165.3 18900 0 -76498.504 0 -76498.504 -0.15281089 152165.3 19000 0 -76498.504 0 -76498.504 -0.043428588 152165.3 19100 0 -76498.504 0 -76498.504 -0.099545804 152165.3 19200 0 -76498.504 0 -76498.504 -0.11207471 152165.3 19300 0 -76498.504 0 -76498.504 -0.041833857 152165.3 19400 0 -76498.504 0 -76498.504 -0.06745748 152165.3 19500 0 -76498.504 0 -76498.504 -0.20899467 152165.3 19600 0 -76498.504 0 -76498.504 -0.09239791 152165.3 19700 0 -76498.504 0 -76498.504 -0.06684902 152165.3 19800 0 -76498.504 0 -76498.504 -0.068908999 152165.3 19900 0 -76498.504 0 -76498.504 -0.05997016 152165.3 20000 0 -76498.504 0 -76498.504 -0.038331371 152165.3 20100 0 -76498.504 0 -76498.504 -0.076495807 152165.3 20200 0 -76498.504 0 -76498.504 -0.040695115 152165.3 20300 0 -76498.504 0 -76498.504 -0.048385777 152165.3 20400 0 -76498.504 0 -76498.504 -0.17080256 152165.3 20500 0 -76498.504 0 -76498.504 -0.033159841 152165.3 20600 0 -76498.504 0 -76498.504 -0.54685094 152165.32 20700 0 -76498.504 0 -76498.504 -0.71828315 152165.33 20800 0 -76498.504 0 -76498.504 -0.51233729 152165.32 20900 0 -76498.504 0 -76498.504 -0.080304734 152165.3 21000 0 -76498.504 0 -76498.504 -0.098116145 152165.3 21100 0 -76498.504 0 -76498.504 -0.082524872 152165.3 21200 0 -76498.504 0 -76498.504 -0.042872125 152165.29 21300 0 -76498.504 0 -76498.504 -0.037090979 152165.29 21400 0 -76498.504 0 -76498.504 -0.054602261 152165.3 21500 0 -76498.504 0 -76498.504 -0.28798383 152165.31 21600 0 -76498.504 0 -76498.504 -0.061144527 152165.3 21700 0 -76498.504 0 -76498.504 -0.10009271 152165.3 21800 0 -76498.504 0 -76498.504 -0.059279585 152165.3 21900 0 -76498.504 0 -76498.504 -0.080744831 152165.3 22000 0 -76498.504 0 -76498.504 -0.074101326 152165.3 22100 0 -76498.504 0 -76498.504 -0.17488169 152165.3 22200 0 -76498.504 0 -76498.504 -0.078957397 152165.3 22300 0 -76498.504 0 -76498.504 -0.074585677 152165.3 22400 0 -76498.504 0 -76498.504 -0.084557676 152165.3 22500 0 -76498.504 0 -76498.504 -0.08082227 152165.3 22600 0 -76498.504 0 -76498.504 -0.03453898 152165.29 22700 0 -76498.504 0 -76498.504 -0.22254235 152165.3 22800 0 -76498.504 0 -76498.504 -0.093123938 152165.3 22900 0 -76498.504 0 -76498.504 -0.087247762 152165.3 23000 0 -76498.504 0 -76498.504 -0.048751867 152165.29 23100 0 -76498.504 0 -76498.504 -0.027601322 152165.29 23200 0 -76498.504 0 -76498.504 -0.1262917 152165.3 23300 0 -76498.504 0 -76498.504 -0.041337098 152165.29 23400 0 -76498.504 0 -76498.504 -0.18639541 152165.3 23500 0 -76498.504 0 -76498.504 -0.062789869 152165.3 23600 0 -76498.504 0 -76498.504 -0.047675417 152165.29 23700 0 -76498.504 0 -76498.504 -0.083717169 152165.3 23800 0 -76498.504 0 -76498.504 -0.025122809 152165.29 23900 0 -76498.504 0 -76498.504 -0.089621676 152165.3 24000 0 -76498.504 0 -76498.504 -0.024507745 152165.29 24100 0 -76498.504 0 -76498.504 -0.099169751 152165.3 24200 0 -76498.504 0 -76498.504 -0.027416546 152165.29 24300 0 -76498.504 0 -76498.504 -0.053188872 152165.29 24400 0 -76498.504 0 -76498.504 -0.074428905 152165.3 24500 0 -76498.504 0 -76498.504 -0.041443314 152165.29 24600 0 -76498.504 0 -76498.504 -0.16701143 152165.3 24700 0 -76498.504 0 -76498.504 -0.025251881 152165.29 24800 0 -76498.504 0 -76498.504 -0.10040141 152165.3 24858 0 -76455.803 0 -76455.803 -400.2848 152165.29 Loop time of 316.838 on 32 procs for 22170 steps with 8640 atoms 80.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.2952704 -76498.5040307 -76455.8025899 Force two-norm initial, final = 351.134 67.4285 Force max component initial, final = 334.853 46.9028 Final line search alpha, max atom move = 5.30286e-05 0.00248719 Iterations, force evaluations = 22170 52361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.83 | 198.31 | 209.97 | 68.0 | 62.59 Neigh | 29.412 | 64.478 | 77.167 | 200.7 | 20.35 Comm | 20.756 | 39.541 | 85.044 | 365.5 | 12.48 Output | 0.021145 | 0.021906 | 0.023246 | 0.2 | 0.01 Modify | 0.079714 | 0.13206 | 0.194 | 8.5 | 0.04 Other | | 14.35 | | | 4.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516.75 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34058.8 ave 39751 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089882 Ave neighs/atom = 126.144 Neighbor list builds = 35902 Dangerous builds = 34227 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24858 0 -76498.504 0 -76498.504 0.079889474 152165.29 24900 0 -76498.504 0 -76498.504 -0.020424667 152165.29 25000 0 -76498.504 0 -76498.504 -0.013732762 152165.29 25100 0 -76498.504 0 -76498.504 0.044219488 152165.29 25116 0 -76498.504 0 -76498.504 0.11816788 152165.29 Loop time of 4.02248 on 32 procs for 258 steps with 8640 atoms 77.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.5040307 -76498.5040328 -76498.5040328 Force two-norm initial, final = 0.0152731 0.0388422 Force max component initial, final = 0.0136026 0.0329901 Final line search alpha, max atom move = 2.70542e-05 8.92519e-07 Iterations, force evaluations = 258 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2385 | 2.8281 | 3.1039 | 17.7 | 70.31 Neigh | 0.14749 | 0.32318 | 0.38683 | 14.2 | 8.03 Comm | 0.24655 | 0.55022 | 1.2295 | 46.1 | 13.68 Output | 0.00028014 | 0.0002999 | 0.000319 | 0.1 | 0.01 Modify | 0.0011601 | 0.0019526 | 0.0027792 | 1.1 | 0.05 Other | | 0.3187 | | | 7.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516.75 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 180 Dangerous builds = 132 print "GAMMA: $a $b ${ener}" GAMMA: 2 11 -76498.5040328036 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 12*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-12y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76317.403 0 -76317.403 1955.961 100 0 -76482.439 0 -76482.439 -3528.1693 200 0 -76494.764 0 -76494.764 -4109.2452 300 0 -76497.676 0 -76497.676 -1679.6053 400 0 -76498.406 0 -76498.406 -168.14028 500 0 -76498.468 0 -76498.468 -112.75839 600 0 -76498.522 0 -76498.522 -3.3570329 700 0 -76498.602 0 -76498.602 313.29401 800 0 -76498.629 0 -76498.629 449.21732 900 0 -76498.64 0 -76498.64 537.14246 1000 0 -76498.643 0 -76498.643 559.91225 1100 0 -76498.649 0 -76498.649 673.67314 1200 0 -76498.651 0 -76498.651 685.35308 1300 0 -76498.652 0 -76498.652 722.8154 1400 0 -76498.652 0 -76498.652 781.35224 1500 0 -76498.652 0 -76498.652 782.66824 1600 0 -76498.652 0 -76498.652 786.47764 1700 0 -76498.652 0 -76498.652 789.72782 1800 0 -76498.652 0 -76498.652 789.8127 1900 0 -76498.652 0 -76498.652 789.85839 2000 0 -76498.652 0 -76498.652 789.9216 2100 0 -76498.652 0 -76498.652 789.98423 2200 0 -76498.652 0 -76498.652 790.04279 2300 0 -76498.652 0 -76498.652 790.10311 2400 0 -76498.652 0 -76498.652 790.17051 2500 0 -76498.652 0 -76498.652 790.23085 2600 0 -76498.652 0 -76498.652 790.29246 2700 0 -76498.652 0 -76498.652 790.3529 2800 0 -76498.652 0 -76498.652 790.41212 2900 0 -76498.652 0 -76498.652 790.46886 3000 0 -76498.652 0 -76498.652 790.53128 3100 0 -76498.652 0 -76498.652 790.58768 3200 0 -76498.652 0 -76498.652 790.64365 3300 0 -76498.652 0 -76498.652 790.70323 3400 0 -76498.652 0 -76498.652 790.76108 3500 0 -76498.652 0 -76498.652 790.81982 3600 0 -76498.652 0 -76498.652 790.87292 3700 0 -76498.652 0 -76498.652 790.92797 3800 0 -76498.652 0 -76498.652 790.98856 3900 0 -76498.652 0 -76498.652 791.04261 4000 0 -76498.652 0 -76498.652 791.09387 4100 0 -76498.652 0 -76498.652 791.14926 4200 0 -76498.652 0 -76498.652 791.20155 4300 0 -76498.652 0 -76498.652 791.25838 4400 0 -76498.652 0 -76498.652 791.31183 4500 0 -76498.652 0 -76498.652 791.36198 4600 0 -76498.652 0 -76498.652 791.42013 4700 0 -76498.652 0 -76498.652 791.4672 4800 0 -76498.652 0 -76498.652 791.52078 4900 0 -76498.652 0 -76498.652 791.57139 5000 0 -76498.652 0 -76498.652 791.62429 5100 0 -76498.652 0 -76498.652 791.67253 5200 0 -76498.652 0 -76498.652 791.72224 5300 0 -76498.652 0 -76498.652 791.77095 5400 0 -76498.652 0 -76498.652 791.8262 5500 0 -76498.652 0 -76498.652 791.87487 5600 0 -76498.652 0 -76498.652 791.92309 5700 0 -76498.652 0 -76498.652 791.96807 5800 0 -76498.652 0 -76498.652 792.01456 5900 0 -76498.652 0 -76498.652 792.06604 6000 0 -76498.652 0 -76498.652 792.1141 6100 0 -76498.652 0 -76498.652 792.1579 6200 0 -76498.652 0 -76498.652 792.20296 6300 0 -76498.652 0 -76498.652 792.25298 6400 0 -76498.652 0 -76498.652 792.29859 6500 0 -76498.652 0 -76498.652 792.34362 6600 0 -76498.652 0 -76498.652 792.38843 6700 0 -76498.652 0 -76498.652 792.43271 6800 0 -76498.652 0 -76498.652 792.4797 6900 0 -76498.652 0 -76498.652 792.52154 7000 0 -76498.652 0 -76498.652 792.56935 7100 0 -76498.652 0 -76498.652 792.61192 7200 0 -76498.652 0 -76498.652 792.65191 7300 0 -76498.652 0 -76498.652 792.69511 7400 0 -76498.652 0 -76498.652 792.73703 7500 0 -76498.652 0 -76498.652 792.78169 7600 0 -76498.652 0 -76498.652 792.82039 7700 0 -76498.652 0 -76498.652 792.86661 7800 0 -76498.652 0 -76498.652 792.90868 7900 0 -76498.652 0 -76498.652 792.94866 8000 0 -76498.652 0 -76498.652 792.9877 8100 0 -76498.652 0 -76498.652 793.02681 8200 0 -76498.652 0 -76498.652 793.07133 8300 0 -76498.652 0 -76498.652 793.10912 8400 0 -76498.652 0 -76498.652 793.14931 8500 0 -76498.652 0 -76498.652 793.18833 8600 0 -76498.653 0 -76498.653 806.68024 8700 0 -76498.653 0 -76498.653 804.49941 8800 0 -76498.653 0 -76498.653 803.19604 8900 0 -76498.653 0 -76498.653 802.92177 9000 0 -76498.653 0 -76498.653 801.55724 9100 0 -76498.653 0 -76498.653 800.34334 9200 0 -76498.653 0 -76498.653 799.60824 9262 0 -76498.653 0 -76498.653 799.29965 Loop time of 179.254 on 32 procs for 9262 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76317.4031886 -76498.652533 -76498.652533 Force two-norm initial, final = 103.175 9.48844e-05 Force max component initial, final = 9.64297 2.23077e-05 Final line search alpha, max atom move = 1 2.23077e-05 Iterations, force evaluations = 9262 41793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.13 | 147.34 | 164.35 | 166.0 | 82.20 Neigh | 0.0016379 | 0.0036418 | 0.0044937 | 1.5 | 0.00 Comm | 10.924 | 25.986 | 61.516 | 350.6 | 14.50 Output | 0.0089588 | 0.0091477 | 0.0098474 | 0.2 | 0.01 Modify | 0.061145 | 0.10577 | 0.15199 | 8.5 | 0.06 Other | | 5.811 | | | 3.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.5 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34054.5 ave 39716 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 9262 0 -76498.653 0 -76498.653 799.29965 9264 0 -76498.653 0 -76498.653 799.29904 Loop time of 0.0343783 on 32 procs for 2 steps with 8640 atoms 62.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.652533 -76498.652533 -76498.652533 Force two-norm initial, final = 9.48844e-05 9.96476e-05 Force max component initial, final = 2.23077e-05 3.32204e-05 Final line search alpha, max atom move = 1 3.32204e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013129 | 0.01824 | 0.020284 | 1.9 | 53.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013697 | 0.0032012 | 0.0077953 | 4.0 | 9.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 1.0833e-05 | 2.0742e-05 | 0.1 | 0.03 Other | | 0.01293 | | | 37.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532.25 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9264 0 -76498.653 0 -76498.653 799.29904 152119.73 9300 0 -76498.857 0 -76498.857 26.444194 152163.26 9400 0 -76498.858 0 -76498.858 6.5648432 152163.55 9500 0 -76498.858 0 -76498.858 -0.89290291 152164.4 9600 0 -76498.858 0 -76498.858 -0.11942339 152164.29 9700 0 -76498.859 0 -76498.859 -1.1556864 152164.43 9800 0 -76498.859 0 -76498.859 0.05073062 152164.37 9900 0 -76498.859 0 -76498.859 -0.70930898 152164.63 10000 0 -76498.859 0 -76498.859 3.8260816 152164.56 10100 0 -76498.859 0 -76498.859 0.11726278 152164.7 10200 0 -76498.859 0 -76498.859 1.6623417 152164.6 10300 0 -76498.859 0 -76498.859 -0.13843043 152164.7 10400 0 -76498.859 0 -76498.859 0.4622579 152164.7 10500 0 -76498.859 0 -76498.859 0.18310122 152164.71 10600 0 -76498.859 0 -76498.859 -0.087290486 152164.73 10700 0 -76498.859 0 -76498.859 -4.6443984 152165.05 10800 0 -76498.859 0 -76498.859 0.14791933 152164.81 10900 0 -76498.859 0 -76498.859 -0.61345378 152164.86 11000 0 -76498.859 0 -76498.859 0.19658608 152164.82 11100 0 -76498.86 0 -76498.86 -0.012317239 152164.86 11200 0 -76498.86 0 -76498.86 0.10498823 152164.86 11300 0 -76498.86 0 -76498.86 -0.14739112 152164.94 11400 0 -76498.86 0 -76498.86 2.3097711 152164.88 11500 0 -76498.86 0 -76498.86 1.2068007 152164.87 11600 0 -76498.86 0 -76498.86 0.62543768 152164.94 11700 0 -76498.86 0 -76498.86 1.7067369 152164.89 11800 0 -76498.86 0 -76498.86 1.2533677 152164.9 11900 0 -76498.86 0 -76498.86 2.9949608 152164.81 12000 0 -76498.86 0 -76498.86 1.103278 152164.93 12100 0 -76498.86 0 -76498.86 1.8560753 152164.9 12200 0 -76498.86 0 -76498.86 1.7421745 152164.91 12300 0 -76498.86 0 -76498.86 0.69741387 152164.97 12400 0 -76498.86 0 -76498.86 0.43562465 152164.98 12500 0 -76498.86 0 -76498.86 0.96070751 152164.95 12600 0 -76498.86 0 -76498.86 0.60425566 152164.97 12700 0 -76498.86 0 -76498.86 1.9920408 152164.9 12800 0 -76498.86 0 -76498.86 1.273814 152164.93 12900 0 -76498.86 0 -76498.86 0.63498691 152164.96 13000 0 -76498.86 0 -76498.86 1.2622951 152164.92 13100 0 -76498.86 0 -76498.86 1.1240953 152164.94 13200 0 -76498.86 0 -76498.86 0.9886592 152164.95 13300 0 -76498.86 0 -76498.86 2.1689006 152164.89 13400 0 -76498.86 0 -76498.86 1.2230828 152164.94 13500 0 -76498.86 0 -76498.86 1.4400911 152164.92 13600 0 -76498.86 0 -76498.86 1.8000204 152164.9 13700 0 -76498.86 0 -76498.86 0.79555834 152164.96 13800 0 -76498.86 0 -76498.86 0.57198815 152164.98 13900 0 -76498.86 0 -76498.86 1.0592725 152164.96 14000 0 -76498.86 0 -76498.86 1.5193978 152164.94 14100 0 -76498.86 0 -76498.86 1.7267171 152164.93 14200 0 -76498.86 0 -76498.86 1.7731128 152164.92 14300 0 -76498.86 0 -76498.86 0.96705862 152164.97 14400 0 -76498.86 0 -76498.86 0.74094227 152164.98 14500 0 -76498.86 0 -76498.86 0.85465409 152164.97 14600 0 -76498.86 0 -76498.86 2.3967067 152164.89 14700 0 -76498.86 0 -76498.86 -0.43023579 152165.02 14800 0 -76498.86 0 -76498.86 -0.065472542 152165.02 14900 0 -76498.86 0 -76498.86 -0.28132959 152165.03 15000 0 -76498.86 0 -76498.86 0.49548542 152164.99 15100 0 -76498.86 0 -76498.86 -0.20515452 152165.02 15200 0 -76498.86 0 -76498.86 -0.053371645 152165.02 15300 0 -76498.86 0 -76498.86 0.1724567 152165.01 15400 0 -76498.86 0 -76498.86 0.044664423 152165.01 15500 0 -76498.86 0 -76498.86 -0.16004106 152165.02 15600 0 -76498.86 0 -76498.86 0.41985302 152164.99 15700 0 -76498.86 0 -76498.86 0.038768876 152165.01 15800 0 -76498.86 0 -76498.86 -0.11789308 152165.02 15900 0 -76498.86 0 -76498.86 0.0055051081 152165.01 16000 0 -76498.86 0 -76498.86 0.0052833031 152165.01 16100 0 -76498.86 0 -76498.86 0.002430613 152165.01 16200 0 -76498.86 0 -76498.86 -0.0033385305 152165.01 16300 0 -76498.86 0 -76498.86 -0.020462331 152165.02 16400 0 -76498.86 0 -76498.86 -1.8166293 152165.11 16500 0 -76498.86 0 -76498.86 -0.1711456 152165.02 16600 0 -76498.86 0 -76498.86 0.29316612 152165 16700 0 -76498.86 0 -76498.86 -0.012644461 152165.02 16800 0 -76498.86 0 -76498.86 0.023225735 152165.01 16900 0 -76498.86 0 -76498.86 0.082835572 152165.01 17000 0 -76498.86 0 -76498.86 -0.0012147719 152165.01 17100 0 -76498.86 0 -76498.86 -0.00041367649 152165.01 17200 0 -76498.86 0 -76498.86 0.036045297 152165.01 17300 0 -76498.86 0 -76498.86 -0.0011399639 152165.01 17400 0 -76498.86 0 -76498.86 0.020154919 152165.01 17500 0 -76498.86 0 -76498.86 -0.0039770457 152165.01 17600 0 -76498.86 0 -76498.86 -0.076460994 152165.02 17700 0 -76498.86 0 -76498.86 -0.1801213 152165.02 17800 0 -76498.86 0 -76498.86 0.019522062 152165.01 17900 0 -76498.86 0 -76498.86 -0.015914708 152165.02 18000 0 -76498.86 0 -76498.86 -0.08719634 152165.02 18100 0 -76498.86 0 -76498.86 0.068565196 152165.01 18200 0 -76498.86 0 -76498.86 -0.073447284 152165.02 18300 0 -76498.86 0 -76498.86 0.0007275528 152165.02 18400 0 -76498.86 0 -76498.86 -0.059773367 152165.02 18500 0 -76498.86 0 -76498.86 -0.005530157 152165.02 18600 0 -76498.86 0 -76498.86 0.015364057 152165.01 18700 0 -76498.86 0 -76498.86 0.1457232 152165.01 18800 0 -76498.86 0 -76498.86 0.204204 152165.01 18900 0 -76498.86 0 -76498.86 0.050089282 152165.01 19000 0 -76498.86 0 -76498.86 0.00069141616 152165.02 19100 0 -76498.86 0 -76498.86 -0.005977075 152165.02 19200 0 -76498.86 0 -76498.86 0.016664926 152165.02 19300 0 -76498.86 0 -76498.86 -0.0011108475 152165.02 19400 0 -76498.86 0 -76498.86 -0.0087899249 152165.02 19500 0 -76498.86 0 -76498.86 0.05455034 152165.01 19600 0 -76498.86 0 -76498.86 0.059805698 152165.01 19700 0 -76498.86 0 -76498.86 -0.001592989 152165.02 19800 0 -76498.86 0 -76498.86 0.033263504 152165.01 19900 0 -76498.86 0 -76498.86 -0.019624175 152165.02 20000 0 -76498.86 0 -76498.86 -0.025928251 152165.02 20100 0 -76498.86 0 -76498.86 0.0058256694 152165.02 20200 0 -76498.86 0 -76498.86 -0.018133954 152165.02 20300 0 -76498.86 0 -76498.86 0.0039442195 152165.02 20400 0 -76498.86 0 -76498.86 -0.024504815 152165.02 20500 0 -76498.86 0 -76498.86 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35700 0 -76498.86 0 -76498.86 -0.028449334 152165.02 35800 0 -76498.86 0 -76498.86 0.011873606 152165.02 35900 0 -76498.86 0 -76498.86 -0.010156184 152165.02 36000 0 -76498.86 0 -76498.86 -0.0018555411 152165.02 36100 0 -76498.86 0 -76498.86 0.51269186 152164.99 36200 0 -76498.86 0 -76498.86 -0.038901709 152165.02 36300 0 -76498.86 0 -76498.86 0.06456675 152165.01 36400 0 -76498.86 0 -76498.86 -0.0032152223 152165.02 36500 0 -76498.86 0 -76498.86 -0.00085453917 152165.02 36600 0 -76498.86 0 -76498.86 0.018048605 152165.02 36664 0 -76498.86 0 -76498.86 -6.677853e-05 152165.02 Loop time of 350.406 on 32 procs for 27400 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.652533 -76498.8599818 -76498.8599818 Force two-norm initial, final = 350.037 9.99951e-05 Force max component initial, final = 333.585 2.09694e-05 Final line search alpha, max atom move = 1 2.09694e-05 Iterations, force evaluations = 27400 70000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.69 | 253.25 | 277.38 | 162.0 | 72.27 Neigh | 14.233 | 31.226 | 37.338 | 139.8 | 8.91 Comm | 21.703 | 47.1 | 105.99 | 435.5 | 13.44 Output | 0.02671 | 0.027066 | 0.029114 | 0.2 | 0.01 Modify | 0.1141 | 0.18308 | 0.26986 | 11.2 | 0.05 Other | | 18.62 | | | 5.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.75 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 17372 Dangerous builds = 11974 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36664 0 -76498.86 0 -76498.86 -6.677853e-05 152165.02 36700 0 -76498.86 0 -76498.86 -0.00089861006 152165.02 36800 0 -76498.86 0 -76498.86 0.0020298362 152165.02 36900 0 -76498.86 0 -76498.86 0.00310672 152165.02 37000 0 -76498.86 0 -76498.86 0.0057586594 152165.02 37100 0 -76498.86 0 -76498.86 -0.055877282 152165.02 37200 0 -76498.86 0 -76498.86 0.26891526 152165 37300 0 -76498.86 0 -76498.86 -0.0036119838 152165.02 37400 0 -76498.86 0 -76498.86 -0.0028647235 152165.02 37500 0 -76498.86 0 -76498.86 0.020483746 152165.02 37600 0 -76498.86 0 -76498.86 0.040765118 152165.02 37649 0 -76498.86 0 -76498.86 -0.00017716476 152165.02 Loop time of 12.2998 on 32 procs for 985 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.8599818 -76498.859982 -76498.859982 Force two-norm initial, final = 9.99996e-05 9.60908e-05 Force max component initial, final = 2.09915e-05 2.32332e-05 Final line search alpha, max atom move = 1 2.32332e-05 Iterations, force evaluations = 985 2549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0864 | 9.1498 | 10.075 | 33.8 | 74.39 Neigh | 0.35698 | 0.78343 | 0.93706 | 22.2 | 6.37 Comm | 0.7452 | 1.6645 | 3.8033 | 84.4 | 13.53 Output | 0.00097513 | 0.001001 | 0.0011189 | 0.1 | 0.01 Modify | 0.0041111 | 0.0067098 | 0.0096571 | 2.2 | 0.05 Other | | 0.6943 | | | 5.65 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.75 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 436 Dangerous builds = 277 print "GAMMA: $a $b ${ener}" GAMMA: 2 12 -76498.8599819826 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 13*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-13y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76299.988 0 -76299.988 2333.8421 100 0 -76485.426 0 -76485.426 -3659.7368 200 0 -76495.633 0 -76495.633 -4085.2047 300 0 -76498.191 0 -76498.191 -1559.7834 400 0 -76498.643 0 -76498.643 -742.08086 500 0 -76498.801 0 -76498.801 -362.1162 600 0 -76498.937 0 -76498.937 214.36895 700 0 -76498.958 0 -76498.958 389.48117 800 0 -76498.964 0 -76498.964 475.98437 900 0 -76498.967 0 -76498.967 498.28831 1000 0 -76498.971 0 -76498.971 574.85385 1100 0 -76498.973 0 -76498.973 634.46656 1200 0 -76498.974 0 -76498.974 658.02839 1300 0 -76498.974 0 -76498.974 679.75432 1400 0 -76498.974 0 -76498.974 682.43534 1500 0 -76498.974 0 -76498.974 682.43534 1600 0 -76498.974 0 -76498.974 682.43534 1700 0 -76498.974 0 -76498.974 682.43534 1800 0 -76498.974 0 -76498.974 682.43534 1900 0 -76498.974 0 -76498.974 682.43534 2000 0 -76498.974 0 -76498.974 682.43534 2100 0 -76498.974 0 -76498.974 682.43534 2200 0 -76498.974 0 -76498.974 682.43534 2300 0 -76498.974 0 -76498.974 682.43534 2400 0 -76498.974 0 -76498.974 682.43534 2500 0 -76498.974 0 -76498.974 682.43534 2600 0 -76498.974 0 -76498.974 682.43534 2700 0 -76498.974 0 -76498.974 682.43534 2800 0 -76498.974 0 -76498.974 682.43534 2900 0 -76498.974 0 -76498.974 682.43534 3000 0 -76498.974 0 -76498.974 682.43534 3100 0 -76498.974 0 -76498.974 682.43534 3200 0 -76498.974 0 -76498.974 682.43534 3300 0 -76498.974 0 -76498.974 682.43534 3400 0 -76498.974 0 -76498.974 682.43534 3500 0 -76498.974 0 -76498.974 682.43534 3600 0 -76498.974 0 -76498.974 682.43534 3700 0 -76498.974 0 -76498.974 682.43534 3800 0 -76498.974 0 -76498.974 682.43534 3900 0 -76498.974 0 -76498.974 682.43534 4000 0 -76498.974 0 -76498.974 682.43534 4100 0 -76498.974 0 -76498.974 682.43534 4200 0 -76498.974 0 -76498.974 682.43534 4300 0 -76498.974 0 -76498.974 682.43534 4400 0 -76498.974 0 -76498.974 682.43534 4500 0 -76498.974 0 -76498.974 682.43534 4600 0 -76498.974 0 -76498.974 682.43534 4700 0 -76498.974 0 -76498.974 682.43534 4800 0 -76498.974 0 -76498.974 682.43534 4900 0 -76498.974 0 -76498.974 682.43534 5000 0 -76498.974 0 -76498.974 682.43534 5100 0 -76498.974 0 -76498.974 682.43534 5200 0 -76498.974 0 -76498.974 682.43534 5300 0 -76498.974 0 -76498.974 682.43534 5400 0 -76498.974 0 -76498.974 682.43534 5500 0 -76498.974 0 -76498.974 682.43534 5600 0 -76498.974 0 -76498.974 682.43534 5700 0 -76498.974 0 -76498.974 682.43534 5800 0 -76498.974 0 -76498.974 682.43534 5900 0 -76498.974 0 -76498.974 682.43534 6000 0 -76498.974 0 -76498.974 682.43534 6100 0 -76498.974 0 -76498.974 682.43534 6200 0 -76498.974 0 -76498.974 682.43534 6300 0 -76498.974 0 -76498.974 682.43534 6400 0 -76498.974 0 -76498.974 682.43534 6500 0 -76498.974 0 -76498.974 682.43534 6600 0 -76498.974 0 -76498.974 682.43534 6700 0 -76498.974 0 -76498.974 682.43534 6800 0 -76498.974 0 -76498.974 682.43534 6900 0 -76498.974 0 -76498.974 682.43534 7000 0 -76498.974 0 -76498.974 682.43534 7100 0 -76498.974 0 -76498.974 682.43534 7200 0 -76498.974 0 -76498.974 682.43534 7300 0 -76498.974 0 -76498.974 682.43534 7400 0 -76498.974 0 -76498.974 682.43534 7500 0 -76498.974 0 -76498.974 682.43534 7600 0 -76498.974 0 -76498.974 682.43534 7700 0 -76498.974 0 -76498.974 682.43534 7800 0 -76498.974 0 -76498.974 682.43534 7900 0 -76498.974 0 -76498.974 682.43534 8000 0 -76498.974 0 -76498.974 682.43534 8100 0 -76498.974 0 -76498.974 682.43534 8200 0 -76498.974 0 -76498.974 682.43534 8300 0 -76498.974 0 -76498.974 682.43534 8400 0 -76498.974 0 -76498.974 682.43534 8500 0 -76498.974 0 -76498.974 682.43534 8600 0 -76498.974 0 -76498.974 682.43534 8700 0 -76498.974 0 -76498.974 682.43534 8800 0 -76498.974 0 -76498.974 682.43534 8900 0 -76498.974 0 -76498.974 682.43534 9000 0 -76498.974 0 -76498.974 682.43534 9100 0 -76498.974 0 -76498.974 682.43533 9200 0 -76498.974 0 -76498.974 682.43533 9300 0 -76498.974 0 -76498.974 682.43533 9400 0 -76498.974 0 -76498.974 682.43533 9500 0 -76498.974 0 -76498.974 682.43533 9600 0 -76498.974 0 -76498.974 682.43533 9700 0 -76498.974 0 -76498.974 682.43533 9800 0 -76498.974 0 -76498.974 682.43533 9900 0 -76498.974 0 -76498.974 682.43533 10000 0 -76498.974 0 -76498.974 682.43533 10100 0 -76498.974 0 -76498.974 682.43533 10200 0 -76498.974 0 -76498.974 682.43533 10300 0 -76498.974 0 -76498.974 682.43533 10400 0 -76498.974 0 -76498.974 682.43533 10500 0 -76498.974 0 -76498.974 682.43533 10600 0 -76498.974 0 -76498.974 682.43533 10700 0 -76498.974 0 -76498.974 682.43533 10800 0 -76498.974 0 -76498.974 682.43533 10900 0 -76498.974 0 -76498.974 682.43533 11000 0 -76498.974 0 -76498.974 682.43533 11100 0 -76498.974 0 -76498.974 682.43533 11200 0 -76498.974 0 -76498.974 682.43533 11300 0 -76498.974 0 -76498.974 682.43533 11400 0 -76498.974 0 -76498.974 682.43533 11500 0 -76498.974 0 -76498.974 682.43533 11600 0 -76498.974 0 -76498.974 682.43533 11700 0 -76498.974 0 -76498.974 682.43533 11800 0 -76498.974 0 -76498.974 682.43533 11900 0 -76498.974 0 -76498.974 682.43533 12000 0 -76498.974 0 -76498.974 682.43533 12100 0 -76498.974 0 -76498.974 682.43533 12200 0 -76498.974 0 -76498.974 682.43533 12300 0 -76498.974 0 -76498.974 682.43533 12400 0 -76498.974 0 -76498.974 682.43533 12500 0 -76498.974 0 -76498.974 682.43533 12600 0 -76498.974 0 -76498.974 682.43533 12700 0 -76498.974 0 -76498.974 682.43533 12800 0 -76498.974 0 -76498.974 682.43533 12900 0 -76498.974 0 -76498.974 682.43533 13000 0 -76498.974 0 -76498.974 682.43533 13100 0 -76498.974 0 -76498.974 682.43533 13200 0 -76498.974 0 -76498.974 682.43533 13300 0 -76498.974 0 -76498.974 682.43533 13400 0 -76498.974 0 -76498.974 682.43533 13500 0 -76498.974 0 -76498.974 682.43533 13600 0 -76498.974 0 -76498.974 682.43533 13700 0 -76498.974 0 -76498.974 682.43533 13800 0 -76498.974 0 -76498.974 682.43533 13900 0 -76498.974 0 -76498.974 682.43533 14000 0 -76498.974 0 -76498.974 682.43533 14100 0 -76498.974 0 -76498.974 682.43533 14200 0 -76498.974 0 -76498.974 682.43533 14300 0 -76498.974 0 -76498.974 682.43533 14400 0 -76498.974 0 -76498.974 682.43533 14500 0 -76498.974 0 -76498.974 682.43533 14600 0 -76498.974 0 -76498.974 682.43533 14700 0 -76498.974 0 -76498.974 682.43533 14800 0 -76498.974 0 -76498.974 682.43533 14900 0 -76498.974 0 -76498.974 682.43533 15000 0 -76498.974 0 -76498.974 682.43533 15100 0 -76498.974 0 -76498.974 682.43533 15200 0 -76498.974 0 -76498.974 682.43533 15300 0 -76498.974 0 -76498.974 682.43533 15400 0 -76498.974 0 -76498.974 682.43533 15500 0 -76498.974 0 -76498.974 682.43533 15600 0 -76498.974 0 -76498.974 682.43533 15700 0 -76498.974 0 -76498.974 682.43533 15800 0 -76498.974 0 -76498.974 682.43533 15900 0 -76498.974 0 -76498.974 682.43533 16000 0 -76498.974 0 -76498.974 682.43533 16100 0 -76498.974 0 -76498.974 682.43533 16200 0 -76498.974 0 -76498.974 682.43533 16300 0 -76498.974 0 -76498.974 682.43533 16400 0 -76498.974 0 -76498.974 682.43533 16500 0 -76498.974 0 -76498.974 682.43533 16600 0 -76498.974 0 -76498.974 682.43533 16700 0 -76498.974 0 -76498.974 682.43533 16800 0 -76498.974 0 -76498.974 682.43533 16900 0 -76498.974 0 -76498.974 682.43533 17000 0 -76498.974 0 -76498.974 682.43533 17100 0 -76498.974 0 -76498.974 682.43533 17200 0 -76498.974 0 -76498.974 682.43533 17300 0 -76498.974 0 -76498.974 682.43533 17400 0 -76498.974 0 -76498.974 682.43533 17500 0 -76498.974 0 -76498.974 682.43533 17600 0 -76498.974 0 -76498.974 682.43533 17700 0 -76498.974 0 -76498.974 682.43533 17800 0 -76498.974 0 -76498.974 682.43533 17900 0 -76498.974 0 -76498.974 682.43533 18000 0 -76498.974 0 -76498.974 682.43533 18100 0 -76498.974 0 -76498.974 682.43533 18200 0 -76498.974 0 -76498.974 682.43533 18300 0 -76498.974 0 -76498.974 682.43533 18400 0 -76498.974 0 -76498.974 682.43533 18500 0 -76498.974 0 -76498.974 682.43533 18600 0 -76498.974 0 -76498.974 682.43533 18700 0 -76498.974 0 -76498.974 682.43533 18800 0 -76498.974 0 -76498.974 682.43533 18900 0 -76498.974 0 -76498.974 682.43533 19000 0 -76498.974 0 -76498.974 682.43533 19100 0 -76498.974 0 -76498.974 682.43533 19200 0 -76498.974 0 -76498.974 682.43533 19300 0 -76498.974 0 -76498.974 682.43533 19400 0 -76498.974 0 -76498.974 682.43533 19500 0 -76498.974 0 -76498.974 682.43533 19600 0 -76498.974 0 -76498.974 682.43533 19700 0 -76498.974 0 -76498.974 682.43533 19800 0 -76498.974 0 -76498.974 682.43533 19900 0 -76498.974 0 -76498.974 682.43533 20000 0 -76498.974 0 -76498.974 682.43533 20100 0 -76498.974 0 -76498.974 682.43533 20200 0 -76498.974 0 -76498.974 682.43533 20267 0 -76498.974 0 -76498.974 682.43533 Loop time of 428.833 on 32 procs for 20267 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76299.9878313 -76498.9743359 -76498.9743359 Force two-norm initial, final = 115.29 0.032638 Force max component initial, final = 11.2813 0.0112131 Final line search alpha, max atom move = 0.222954 0.0025 Iterations, force evaluations = 20267 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.48 | 352.69 | 393.26 | 257.0 | 82.24 Neigh | 0.0016451 | 0.0036448 | 0.0044999 | 1.5 | 0.00 Comm | 26.135 | 62.066 | 147.5 | 545.8 | 14.47 Output | 0.019776 | 0.020003 | 0.021358 | 0.2 | 0.00 Modify | 0.17695 | 0.29182 | 0.43862 | 17.2 | 0.07 Other | | 13.76 | | | 3.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.5 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34051.4 ave 39717 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089645 Ave neighs/atom = 126.116 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 20267 0 -76498.974 0 -76498.974 682.43533 20300 0 -76498.974 0 -76498.974 682.43533 20400 0 -76498.974 0 -76498.974 682.43533 20500 0 -76498.974 0 -76498.974 682.43533 20600 0 -76498.974 0 -76498.974 682.43533 20700 0 -76498.974 0 -76498.974 682.43533 20800 0 -76498.974 0 -76498.974 682.43533 20900 0 -76498.974 0 -76498.974 682.43533 21000 0 -76498.974 0 -76498.974 682.43533 21100 0 -76498.974 0 -76498.974 682.43533 21200 0 -76498.974 0 -76498.974 682.43533 21300 0 -76498.974 0 -76498.974 682.43533 21400 0 -76498.974 0 -76498.974 682.43533 21500 0 -76498.974 0 -76498.974 682.43533 21600 0 -76498.974 0 -76498.974 682.43533 21700 0 -76498.974 0 -76498.974 682.43533 21800 0 -76498.974 0 -76498.974 682.43532 21900 0 -76498.974 0 -76498.974 682.43532 22000 0 -76498.974 0 -76498.974 682.43532 22100 0 -76498.974 0 -76498.974 682.43532 22200 0 -76498.974 0 -76498.974 682.43532 22300 0 -76498.974 0 -76498.974 682.43532 22400 0 -76498.974 0 -76498.974 682.43532 22500 0 -76498.974 0 -76498.974 682.43532 22600 0 -76498.974 0 -76498.974 682.43532 22700 0 -76498.974 0 -76498.974 682.43532 22800 0 -76498.974 0 -76498.974 682.43532 22900 0 -76498.974 0 -76498.974 682.43532 23000 0 -76498.974 0 -76498.974 682.43532 23100 0 -76498.974 0 -76498.974 682.43532 23200 0 -76498.974 0 -76498.974 682.43532 23300 0 -76498.974 0 -76498.974 682.43532 23400 0 -76498.974 0 -76498.974 682.43532 23500 0 -76498.974 0 -76498.974 682.43532 23600 0 -76498.974 0 -76498.974 682.43532 23700 0 -76498.974 0 -76498.974 682.43532 23800 0 -76498.974 0 -76498.974 682.43532 23900 0 -76498.974 0 -76498.974 682.43532 24000 0 -76498.974 0 -76498.974 682.43532 24100 0 -76498.974 0 -76498.974 682.43532 24200 0 -76498.974 0 -76498.974 682.43532 24300 0 -76498.974 0 -76498.974 682.43532 24400 0 -76498.974 0 -76498.974 682.43532 24500 0 -76498.974 0 -76498.974 682.43532 24600 0 -76498.974 0 -76498.974 682.43532 24700 0 -76498.974 0 -76498.974 682.43532 24800 0 -76498.974 0 -76498.974 682.43532 24900 0 -76498.974 0 -76498.974 682.43532 25000 0 -76498.974 0 -76498.974 682.43532 25100 0 -76498.974 0 -76498.974 682.43532 25200 0 -76498.974 0 -76498.974 682.43532 25300 0 -76498.974 0 -76498.974 682.43532 25400 0 -76498.974 0 -76498.974 682.43532 25500 0 -76498.974 0 -76498.974 682.43532 25600 0 -76498.974 0 -76498.974 682.43532 25700 0 -76498.974 0 -76498.974 682.43532 25800 0 -76498.974 0 -76498.974 682.43532 25900 0 -76498.974 0 -76498.974 682.43532 26000 0 -76498.974 0 -76498.974 682.43532 26100 0 -76498.974 0 -76498.974 682.43532 26200 0 -76498.974 0 -76498.974 682.43532 26300 0 -76498.974 0 -76498.974 682.43532 26400 0 -76498.974 0 -76498.974 682.43532 26500 0 -76498.974 0 -76498.974 682.43532 26600 0 -76498.974 0 -76498.974 682.43532 26700 0 -76498.974 0 -76498.974 682.43532 26800 0 -76498.974 0 -76498.974 682.43532 26900 0 -76498.974 0 -76498.974 682.43532 27000 0 -76498.974 0 -76498.974 682.43532 27100 0 -76498.974 0 -76498.974 682.43532 27200 0 -76498.974 0 -76498.974 682.43532 27300 0 -76498.974 0 -76498.974 682.43532 27400 0 -76498.974 0 -76498.974 682.43532 27500 0 -76498.974 0 -76498.974 682.43532 27600 0 -76498.974 0 -76498.974 682.43532 27700 0 -76498.974 0 -76498.974 682.43532 27800 0 -76498.974 0 -76498.974 682.43532 27900 0 -76498.974 0 -76498.974 682.43532 28000 0 -76498.974 0 -76498.974 682.43532 28100 0 -76498.974 0 -76498.974 682.43532 28200 0 -76498.974 0 -76498.974 682.43532 28300 0 -76498.974 0 -76498.974 682.43532 28400 0 -76498.974 0 -76498.974 682.43532 28500 0 -76498.974 0 -76498.974 682.43532 28600 0 -76498.974 0 -76498.974 682.43532 28700 0 -76498.974 0 -76498.974 682.43532 28800 0 -76498.974 0 -76498.974 682.43532 28900 0 -76498.974 0 -76498.974 682.43532 29000 0 -76498.974 0 -76498.974 682.43532 29100 0 -76498.974 0 -76498.974 682.43532 29200 0 -76498.974 0 -76498.974 682.43532 29300 0 -76498.974 0 -76498.974 682.43532 29400 0 -76498.974 0 -76498.974 682.43532 29500 0 -76498.974 0 -76498.974 682.43532 29600 0 -76498.974 0 -76498.974 682.43532 29700 0 -76498.974 0 -76498.974 682.43532 29800 0 -76498.974 0 -76498.974 682.43532 29900 0 -76498.974 0 -76498.974 682.43532 30000 0 -76498.974 0 -76498.974 682.43532 30100 0 -76498.974 0 -76498.974 682.43532 30200 0 -76498.974 0 -76498.974 682.43532 30300 0 -76498.974 0 -76498.974 682.43532 30400 0 -76498.974 0 -76498.974 682.43532 30500 0 -76498.974 0 -76498.974 682.43532 30600 0 -76498.974 0 -76498.974 682.43532 30700 0 -76498.974 0 -76498.974 682.43532 30800 0 -76498.974 0 -76498.974 682.43532 30900 0 -76498.974 0 -76498.974 682.43532 31000 0 -76498.974 0 -76498.974 682.43532 31100 0 -76498.974 0 -76498.974 682.43532 31200 0 -76498.974 0 -76498.974 682.43532 31300 0 -76498.974 0 -76498.974 682.43532 31400 0 -76498.974 0 -76498.974 682.43532 31500 0 -76498.974 0 -76498.974 682.43532 31600 0 -76498.974 0 -76498.974 682.43532 31700 0 -76498.974 0 -76498.974 682.43532 31800 0 -76498.974 0 -76498.974 682.43532 31900 0 -76498.974 0 -76498.974 682.43532 32000 0 -76498.974 0 -76498.974 682.43532 32100 0 -76498.974 0 -76498.974 682.43532 32200 0 -76498.974 0 -76498.974 682.43532 32300 0 -76498.974 0 -76498.974 682.43532 32400 0 -76498.974 0 -76498.974 682.43532 32500 0 -76498.974 0 -76498.974 682.43532 32600 0 -76498.974 0 -76498.974 682.43532 32700 0 -76498.974 0 -76498.974 682.43532 32800 0 -76498.974 0 -76498.974 682.43532 32900 0 -76498.974 0 -76498.974 682.43532 33000 0 -76498.974 0 -76498.974 682.43532 33100 0 -76498.974 0 -76498.974 682.43532 33200 0 -76498.974 0 -76498.974 682.43532 33300 0 -76498.974 0 -76498.974 682.43532 33400 0 -76498.974 0 -76498.974 682.43532 33500 0 -76498.974 0 -76498.974 682.43532 33600 0 -76498.974 0 -76498.974 682.43532 33700 0 -76498.974 0 -76498.974 682.43532 33800 0 -76498.974 0 -76498.974 682.43532 33900 0 -76498.974 0 -76498.974 682.43532 34000 0 -76498.974 0 -76498.974 682.43532 34100 0 -76498.974 0 -76498.974 682.43532 34200 0 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36600 0 -76498.974 0 -76498.974 682.43531 36700 0 -76498.974 0 -76498.974 682.43531 36800 0 -76498.974 0 -76498.974 682.43531 36900 0 -76498.974 0 -76498.974 682.43531 37000 0 -76498.974 0 -76498.974 682.43531 37100 0 -76498.974 0 -76498.974 682.43531 37200 0 -76498.974 0 -76498.974 682.43531 37300 0 -76498.974 0 -76498.974 682.43531 37400 0 -76498.974 0 -76498.974 682.43531 37500 0 -76498.974 0 -76498.974 682.43531 37600 0 -76498.974 0 -76498.974 682.43531 37700 0 -76498.974 0 -76498.974 682.43531 37800 0 -76498.974 0 -76498.974 682.43531 37900 0 -76498.974 0 -76498.974 682.43531 38000 0 -76498.974 0 -76498.974 682.43531 38100 0 -76498.974 0 -76498.974 682.43531 38200 0 -76498.974 0 -76498.974 682.43531 38300 0 -76498.974 0 -76498.974 682.43531 38400 0 -76498.974 0 -76498.974 682.43531 38500 0 -76498.974 0 -76498.974 682.43531 38600 0 -76498.974 0 -76498.974 682.43531 38700 0 -76498.974 0 -76498.974 682.43531 38800 0 -76498.974 0 -76498.974 682.43531 38900 0 -76498.974 0 -76498.974 682.43531 39000 0 -76498.974 0 -76498.974 682.43531 39100 0 -76498.974 0 -76498.974 682.43531 39200 0 -76498.974 0 -76498.974 682.43531 39300 0 -76498.974 0 -76498.974 682.43531 39400 0 -76498.974 0 -76498.974 682.43531 39500 0 -76498.974 0 -76498.974 682.43531 39600 0 -76498.974 0 -76498.974 682.43531 39700 0 -76498.974 0 -76498.974 682.43531 39800 0 -76498.974 0 -76498.974 682.43531 39900 0 -76498.974 0 -76498.974 682.43531 40000 0 -76498.974 0 -76498.974 682.43531 40100 0 -76498.974 0 -76498.974 682.43531 40200 0 -76498.974 0 -76498.974 682.43531 40267 0 -76498.974 0 -76498.974 682.43531 Loop time of 425.746 on 32 procs for 20000 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76498.9743359 -76498.9743359 -76498.9743359 Force two-norm initial, final = 0.032638 0.0326368 Force max component initial, final = 0.0112131 0.0112126 Final line search alpha, max atom move = 0.222964 0.0025 Iterations, force evaluations = 20000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.53 | 350.45 | 389.34 | 251.8 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 26.702 | 61.568 | 146.3 | 540.4 | 14.46 Output | 0.035151 | 0.036917 | 0.039308 | 0.5 | 0.01 Modify | 0.1396 | 0.24257 | 0.39334 | 13.5 | 0.06 Other | | 13.45 | | | 3.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2553.88 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39740 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40267 0 -76498.974 0 -76498.974 682.43531 152119.73 40300 0 -76499.179 0 -76499.179 -8.8157586 152158.03 40400 0 -76499.18 0 -76499.18 0.054093412 152157.69 40500 0 -76499.181 0 -76499.181 -0.12196613 152157.57 40600 0 -76499.181 0 -76499.181 0.57957774 152157.48 40700 0 -76499.181 0 -76499.181 -1.2552123 152157.34 40800 0 -76499.181 0 -76499.181 0.63010142 152157.24 40900 0 -76499.181 0 -76499.181 -0.37866062 152157.34 41000 0 -76499.181 0 -76499.181 0.4964001 152157.29 41100 0 -76499.181 0 -76499.181 -0.79753592 152157.35 41200 0 -76499.181 0 -76499.181 -0.52355516 152157.29 41300 0 -76499.181 0 -76499.181 0.82865592 152157.22 41400 0 -76499.181 0 -76499.181 0.057428519 152157.25 41500 0 -76499.181 0 -76499.181 0.73979547 152157.22 41600 0 -76499.181 0 -76499.181 0.56148924 152157.22 41700 0 -76499.181 0 -76499.181 0.0098488285 152157.25 41800 0 -76499.182 0 -76499.182 -1.0370707 152157.3 41900 0 -76499.182 0 -76499.182 0.27600033 152157.23 42000 0 -76499.182 0 -76499.182 -1.7131269 152157.33 42100 0 -76499.182 0 -76499.182 0.22631443 152157.22 42200 0 -76499.182 0 -76499.182 0.057768298 152157.24 42300 0 -76499.182 0 -76499.182 0.046925735 152157.23 42400 0 -76499.182 0 -76499.182 1.3453444 152157.17 42500 0 -76499.182 0 -76499.182 -0.38844889 152157.26 42600 0 -76499.182 0 -76499.182 -0.05244198 152157.24 42700 0 -76499.182 0 -76499.182 0.057747918 152157.24 42800 0 -76499.182 0 -76499.182 0.084079705 152157.24 42900 0 -76499.182 0 -76499.182 1.1104338 152157.18 43000 0 -76499.182 0 -76499.182 0.0018697458 152157.25 43100 0 -76499.182 0 -76499.182 0.007238779 152157.26 43200 0 -76499.182 0 -76499.182 0.33398358 152157.23 43300 0 -76499.182 0 -76499.182 -0.63189502 152157.3 43400 0 -76499.182 0 -76499.182 0.075346511 152157.25 43500 0 -76499.182 0 -76499.182 0.00023788483 152157.26 43600 0 -76499.182 0 -76499.182 -0.050974833 152157.26 43700 0 -76499.182 0 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152157.3 45600 0 -76499.182 0 -76499.182 -0.0052663582 152157.29 45700 0 -76499.182 0 -76499.182 -0.011578794 152157.29 45800 0 -76499.182 0 -76499.182 0.036851864 152157.29 45900 0 -76499.182 0 -76499.182 0.54553179 152157.26 46000 0 -76499.182 0 -76499.182 -0.012832646 152157.29 46100 0 -76499.182 0 -76499.182 -0.0099447947 152157.3 46200 0 -76499.182 0 -76499.182 -0.10616429 152157.29 46300 0 -76499.182 0 -76499.182 -0.012220192 152157.29 46400 0 -76499.182 0 -76499.182 0.49407351 152157.26 46500 0 -76499.182 0 -76499.182 -0.33885666 152157.31 46600 0 -76499.182 0 -76499.182 0.020886659 152157.29 46700 0 -76499.182 0 -76499.182 -0.077065798 152157.29 46800 0 -76499.182 0 -76499.182 -0.007064713 152157.29 46900 0 -76499.182 0 -76499.182 0.010542744 152157.29 47000 0 -76499.182 0 -76499.182 -0.60471675 152157.32 47100 0 -76499.182 0 -76499.182 -0.024167986 152157.29 47200 0 -76499.182 0 -76499.182 -0.049693772 152157.29 47300 0 -76499.182 0 -76499.182 -0.83471776 152157.34 47400 0 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-76499.182 0 -76499.182 -0.035527749 152157.3 69700 0 -76499.182 0 -76499.182 -0.043925793 152157.3 69800 0 -76499.182 0 -76499.182 -0.0036587352 152157.3 69900 0 -76499.182 0 -76499.182 -0.075644516 152157.3 70000 0 -76499.182 0 -76499.182 -0.011159213 152157.3 70100 0 -76499.182 0 -76499.182 0.028557703 152157.3 70200 0 -76499.182 0 -76499.182 -0.027475528 152157.3 70267 0 -76499.182 0 -76499.182 -0.0048434405 152157.3 Loop time of 427.684 on 32 procs for 30000 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.9743359 -76499.1817827 -76499.1817827 Force two-norm initial, final = 346.176 0.00249789 Force max component initial, final = 326.474 0.00203298 Final line search alpha, max atom move = 0.856496 0.00174124 Iterations, force evaluations = 30000 86867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.96 | 313.45 | 342.7 | 186.9 | 73.29 Neigh | 15.538 | 34.103 | 40.764 | 146.2 | 7.97 Comm | 26.851 | 57.519 | 131.4 | 494.5 | 13.45 Output | 0.029869 | 0.030137 | 0.032521 | 0.3 | 0.01 Modify | 0.14039 | 0.23065 | 0.36051 | 12.6 | 0.05 Other | | 22.35 | | | 5.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 18940 Dangerous builds = 13185 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70267 0 -76499.182 0 -76499.182 -0.0048434405 152157.3 70300 0 -76499.182 0 -76499.182 -0.015571533 152157.3 70400 0 -76499.182 0 -76499.182 0.0043666436 152157.3 70500 0 -76499.182 0 -76499.182 0.020960066 152157.3 70600 0 -76499.182 0 -76499.182 0.26666681 152157.28 70700 0 -76499.182 0 -76499.182 0.013458165 152157.3 70800 0 -76499.182 0 -76499.182 -0.0032574497 152157.3 70900 0 -76499.182 0 -76499.182 0.041893431 152157.3 71000 0 -76499.182 0 -76499.182 -0.10227311 152157.3 71100 0 -76499.182 0 -76499.182 0.078185729 152157.29 71200 0 -76499.182 0 -76499.182 -0.0031706805 152157.3 71300 0 -76499.182 0 -76499.182 0.001141007 152157.3 71400 0 -76499.182 0 -76499.182 0.022763132 152157.3 71500 0 -76499.182 0 -76499.182 -0.0013489225 152157.3 71600 0 -76499.182 0 -76499.182 -0.0010905242 152157.3 71700 0 -76499.182 0 -76499.182 0.076328199 152157.29 71800 0 -76499.182 0 -76499.182 0.0067503829 152157.3 71900 0 -76499.182 0 -76499.182 6.2309391e-05 152157.3 72000 0 -76499.182 0 -76499.182 -0.067525526 152157.3 72100 0 -76499.182 0 -76499.182 0.030374643 152157.3 72200 0 -76499.182 0 -76499.182 0.066200313 152157.3 72300 0 -76499.182 0 -76499.182 0.043591899 152157.3 72400 0 -76499.182 0 -76499.182 -0.016925209 152157.3 72500 0 -76499.182 0 -76499.182 0.10792474 152157.29 72600 0 -76499.182 0 -76499.182 -0.31589268 152157.32 72700 0 -76499.182 0 -76499.182 0.0067673263 152157.3 72800 0 -76499.182 0 -76499.182 0.023488075 152157.3 72900 0 -76499.182 0 -76499.182 0.0004190767 152157.3 73000 0 -76499.182 0 -76499.182 -0.0035788851 152157.3 73100 0 -76499.182 0 -76499.182 -0.051222693 152157.3 73200 0 -76499.182 0 -76499.182 0.034533153 152157.3 73300 0 -76499.182 0 -76499.182 0.0049741889 152157.3 73400 0 -76499.182 0 -76499.182 -0.1071177 152157.3 73500 0 -76499.182 0 -76499.182 -0.00061094034 152157.3 73600 0 -76499.182 0 -76499.182 -0.031362354 152157.3 73700 0 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0.024190473 152157.3 75600 0 -76499.182 0 -76499.182 -0.055254049 152157.3 75700 0 -76499.182 0 -76499.182 0.0017002691 152157.3 75800 0 -76499.182 0 -76499.182 0.0085275065 152157.3 75900 0 -76499.182 0 -76499.182 0.0071868183 152157.3 76000 0 -76499.182 0 -76499.182 0.006802677 152157.3 76100 0 -76499.182 0 -76499.182 0.041488786 152157.3 76200 0 -76499.182 0 -76499.182 0.011358651 152157.3 76300 0 -76499.182 0 -76499.182 -0.0036415751 152157.3 76400 0 -76499.182 0 -76499.182 0.0044422661 152157.3 76500 0 -76499.182 0 -76499.182 0.00080889259 152157.3 76600 0 -76499.182 0 -76499.182 0.0030879776 152157.3 76700 0 -76499.182 0 -76499.182 -0.017953493 152157.3 76800 0 -76499.182 0 -76499.182 -0.0038371917 152157.3 76900 0 -76499.182 0 -76499.182 0.0017391434 152157.3 77000 0 -76499.182 0 -76499.182 0.084213736 152157.29 77100 0 -76499.182 0 -76499.182 -0.053505793 152157.3 77200 0 -76499.182 0 -76499.182 0.016219497 152157.3 77300 0 -76499.182 0 -76499.182 0.065388072 152157.3 77400 0 -76499.182 0 -76499.182 -0.020756589 152157.3 77500 0 -76499.182 0 -76499.182 0.062171762 152157.3 77600 0 -76499.182 0 -76499.182 -0.028940093 152157.3 77700 0 -76499.182 0 -76499.182 0.038261556 152157.3 77800 0 -76499.182 0 -76499.182 0.031824135 152157.3 77900 0 -76499.182 0 -76499.182 0.0054476852 152157.3 77981 0 -76499.182 0 -76499.182 3.766041e-05 152157.3 Loop time of 95.9662 on 32 procs for 7714 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1817827 -76499.1817848 -76499.1817848 Force two-norm initial, final = 0.00249781 5.13001e-05 Force max component initial, final = 0.00203255 3.39662e-05 Final line search alpha, max atom move = 1 3.39662e-05 Iterations, force evaluations = 7714 19691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.298 | 70.79 | 77.804 | 91.3 | 73.77 Neigh | 3.1318 | 6.8736 | 8.2173 | 65.6 | 7.16 Comm | 5.9172 | 13.014 | 29.575 | 232.4 | 13.56 Output | 0.0074906 | 0.0076377 | 0.0082426 | 0.1 | 0.01 Modify | 0.030403 | 0.048921 | 0.075019 | 5.9 | 0.05 Other | | 5.232 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2552.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 3818 Dangerous builds = 2493 print "GAMMA: $a $b ${ener}" GAMMA: 2 13 -76499.1817848379 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 14*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-14y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76281.716 0 -76281.716 2751.9578 100 0 -76487.815 0 -76487.815 -3689.8044 200 0 -76497.057 0 -76497.057 -3554.3119 300 0 -76498.329 0 -76498.329 -1942.2926 400 0 -76498.588 0 -76498.588 -1535.3613 500 0 -76498.891 0 -76498.891 -1030.9001 600 0 -76499.128 0 -76499.128 -374.91518 700 0 -76499.259 0 -76499.259 688.17175 800 0 -76499.262 0 -76499.262 698.06885 900 0 -76499.262 0 -76499.262 739.13187 1000 0 -76499.262 0 -76499.262 750.67454 1100 0 -76499.262 0 -76499.262 763.05766 1200 0 -76499.262 0 -76499.262 766.5586 1300 0 -76499.262 0 -76499.262 771.38675 1400 0 -76499.262 0 -76499.262 789.60055 1500 0 -76499.262 0 -76499.262 789.7438 1600 0 -76499.262 0 -76499.262 790.41597 1700 0 -76499.262 0 -76499.262 790.79321 1800 0 -76499.262 0 -76499.262 791.14399 1900 0 -76499.262 0 -76499.262 791.20044 2000 0 -76499.262 0 -76499.262 791.27378 2100 0 -76499.262 0 -76499.262 791.41273 2200 0 -76499.262 0 -76499.262 791.44787 2300 0 -76499.262 0 -76499.262 791.57408 2400 0 -76499.262 0 -76499.262 791.55841 2500 0 -76499.262 0 -76499.262 791.55543 2600 0 -76499.262 0 -76499.262 791.59006 2700 0 -76499.262 0 -76499.262 791.57192 2800 0 -76499.262 0 -76499.262 791.59277 2900 0 -76499.262 0 -76499.262 791.61162 2955 0 -76499.262 0 -76499.262 791.6057 Loop time of 44.5147 on 32 procs for 2955 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76281.7158118 -76499.26247 -76499.26247 Force two-norm initial, final = 126.971 9.45588e-05 Force max component initial, final = 13.3316 2.67418e-05 Final line search alpha, max atom move = 1 2.67418e-05 Iterations, force evaluations = 2955 10353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.27 | 36.527 | 40.716 | 82.3 | 82.06 Neigh | 0.0016549 | 0.0036613 | 0.0044961 | 1.5 | 0.01 Comm | 2.7759 | 6.4899 | 15.335 | 173.7 | 14.58 Output | 0.0028167 | 0.0028788 | 0.0030835 | 0.1 | 0.01 Modify | 0.015664 | 0.028431 | 0.043298 | 5.1 | 0.06 Other | | 1.463 | | | 3.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34050 ave 39724 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089600 Ave neighs/atom = 126.111 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2955 0 -76499.262 0 -76499.262 791.6057 2956 0 -76499.262 0 -76499.262 791.60639 Loop time of 0.0262244 on 32 procs for 1 steps with 8640 atoms 49.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.26247 -76499.26247 -76499.26247 Force two-norm initial, final = 9.45588e-05 9.09671e-05 Force max component initial, final = 2.67418e-05 2.88206e-05 Final line search alpha, max atom move = 1 2.88206e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080237 | 0.011252 | 0.01255 | 1.5 | 42.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084043 | 0.0020019 | 0.004925 | 3.2 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.0781e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01296 | | | 49.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39752 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2956 0 -76499.262 0 -76499.262 791.60639 152119.73 3000 0 -76499.465 0 -76499.465 5.4589519 152163.71 3100 0 -76499.466 0 -76499.466 -0.16765093 152163.8 3200 0 -76499.466 0 -76499.466 -3.0821014 152164.11 3300 0 -76499.466 0 -76499.466 1.9589544 152163.93 3400 0 -76499.466 0 -76499.466 -0.19953008 152163.93 3500 0 -76499.467 0 -76499.467 -1.6047589 152164.04 3600 0 -76499.467 0 -76499.467 0.40315863 152163.98 3700 0 -76499.467 0 -76499.467 0.67214188 152163.96 3800 0 -76499.467 0 -76499.467 -4.60682 152164.28 3900 0 -76499.467 0 -76499.467 -2.9803189 152164.25 4000 0 -76499.467 0 -76499.467 0.43087543 152164.06 4100 0 -76499.467 0 -76499.467 -1.0361471 152164.17 4200 0 -76499.467 0 -76499.467 0.0065683282 152164.12 4300 0 -76499.467 0 -76499.467 0.49004928 152164.11 4400 0 -76499.467 0 -76499.467 0.35141408 152164.15 4500 0 -76499.467 0 -76499.467 -0.83934583 152164.21 4600 0 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-0.0093710113 152164.65 26700 0 -76499.467 0 -76499.467 -0.00015273131 152164.65 26800 0 -76499.467 0 -76499.467 -0.090115639 152164.65 26900 0 -76499.467 0 -76499.467 0.054093104 152164.64 27000 0 -76499.467 0 -76499.467 0.081041573 152164.64 27100 0 -76499.467 0 -76499.467 0.0058815592 152164.65 27200 0 -76499.467 0 -76499.467 -0.0027200997 152164.65 27300 0 -76499.467 0 -76499.467 -0.0042425053 152164.65 27400 0 -76499.467 0 -76499.467 0.16020516 152164.64 27500 0 -76499.467 0 -76499.467 0.077437194 152164.64 27600 0 -76499.467 0 -76499.467 0.039750105 152164.65 27700 0 -76499.467 0 -76499.467 0.020243154 152164.65 27800 0 -76499.467 0 -76499.467 0.12576633 152164.64 27900 0 -76499.467 0 -76499.467 0.2532377 152164.63 28000 0 -76499.467 0 -76499.467 0.011954823 152164.65 28100 0 -76499.467 0 -76499.467 0.0041474061 152164.65 28200 0 -76499.467 0 -76499.467 0.00069647584 152164.65 28300 0 -76499.467 0 -76499.467 -0.0098632074 152164.65 28400 0 -76499.467 0 -76499.467 0.00080082802 152164.65 28500 0 -76499.467 0 -76499.467 0.1019567 152164.64 28600 0 -76499.467 0 -76499.467 -0.0054015588 152164.65 28700 0 -76499.467 0 -76499.467 -0.0018040282 152164.65 28800 0 -76499.467 0 -76499.467 -0.00073660747 152164.65 28900 0 -76499.467 0 -76499.467 0.022424296 152164.64 28917 0 -76499.467 0 -76499.467 -8.3297559e-05 152164.64 Loop time of 359.413 on 32 procs for 25961 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.26247 -76499.4674781 -76499.4674781 Force two-norm initial, final = 348.103 7.89786e-05 Force max component initial, final = 331.549 2.30086e-05 Final line search alpha, max atom move = 1 2.30086e-05 Iterations, force evaluations = 25961 66330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.12 | 243.92 | 262.85 | 123.7 | 67.87 Neigh | 23.109 | 50.561 | 60.292 | 177.7 | 14.07 Comm | 23.732 | 46.998 | 103.71 | 416.4 | 13.08 Output | 0.025461 | 0.025734 | 0.027791 | 0.2 | 0.01 Modify | 0.11176 | 0.16465 | 0.25541 | 9.5 | 0.05 Other | | 17.74 | | | 4.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 28042 Dangerous builds = 24709 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28917 0 -76499.467 0 -76499.467 -8.3297559e-05 152164.64 29000 0 -76499.467 0 -76499.467 -0.02637738 152164.65 29100 0 -76499.467 0 -76499.467 -0.0031695861 152164.64 29125 0 -76499.467 0 -76499.467 -5.5151677e-05 152164.64 Loop time of 2.46076 on 32 procs for 208 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4674781 -76499.4674781 -76499.4674781 Force two-norm initial, final = 7.89775e-05 9.29926e-05 Force max component initial, final = 2.30048e-05 3.65759e-05 Final line search alpha, max atom move = 1 3.65759e-05 Iterations, force evaluations = 208 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.829 | 2.0171 | 15.2 | 74.33 Neigh | 0.07079 | 0.15499 | 0.18482 | 9.8 | 6.30 Comm | 0.1489 | 0.33501 | 0.7681 | 37.7 | 13.61 Output | 0.00019097 | 0.00020143 | 0.00021434 | 0.0 | 0.01 Modify | 0.0007863 | 0.0012873 | 0.0018654 | 0.9 | 0.05 Other | | 0.1402 | | | 5.70 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 86 Dangerous builds = 53 print "GAMMA: $a $b ${ener}" GAMMA: 2 14 -76499.467478081 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 15*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-15y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76263.408 0 -76263.408 3147.1618 100 0 -76489.146 0 -76489.146 -3713.6116 200 0 -76497.853 0 -76497.853 -3223.8106 300 0 -76498.294 0 -76498.294 -2608.4279 400 0 -76498.996 0 -76498.996 -1546.6433 500 0 -76499.36 0 -76499.36 -587.94189 600 0 -76499.405 0 -76499.405 -401.57352 700 0 -76499.436 0 -76499.436 -238.33376 800 0 -76499.498 0 -76499.498 340.49881 900 0 -76499.505 0 -76499.505 418.52731 1000 0 -76499.508 0 -76499.508 494.61377 1100 0 -76499.51 0 -76499.51 542.71072 1200 0 -76499.511 0 -76499.511 595.30346 1300 0 -76499.512 0 -76499.512 674.32308 1400 0 -76499.512 0 -76499.512 690.88021 1500 0 -76499.513 0 -76499.513 702.34068 1600 0 -76499.513 0 -76499.513 755.7856 1700 0 -76499.513 0 -76499.513 764.94292 1800 0 -76499.513 0 -76499.513 772.81709 1900 0 -76499.513 0 -76499.513 777.20735 2000 0 -76499.513 0 -76499.513 788.17551 2100 0 -76499.513 0 -76499.513 788.09444 2200 0 -76499.513 0 -76499.513 788.09664 2300 0 -76499.513 0 -76499.513 788.12963 2400 0 -76499.513 0 -76499.513 788.08869 2500 0 -76499.513 0 -76499.513 788.0689 2600 0 -76499.513 0 -76499.513 788.08129 2700 0 -76499.513 0 -76499.513 788.05621 2800 0 -76499.513 0 -76499.513 788.07904 2900 0 -76499.513 0 -76499.513 788.12075 2927 0 -76499.513 0 -76499.513 788.09121 Loop time of 52.7908 on 32 procs for 2927 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76263.4075011 -76499.5129916 -76499.5129916 Force two-norm initial, final = 137.967 9.28149e-05 Force max component initial, final = 15.3973 1.69695e-05 Final line search alpha, max atom move = 1 1.69695e-05 Iterations, force evaluations = 2927 12242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.188 | 43.292 | 48.31 | 89.8 | 82.01 Neigh | 0.0016551 | 0.0036622 | 0.004492 | 1.5 | 0.01 Comm | 3.2639 | 7.7164 | 18.086 | 189.3 | 14.62 Output | 0.0027752 | 0.0028483 | 0.0030589 | 0.1 | 0.01 Modify | 0.017983 | 0.03187 | 0.047515 | 5.2 | 0.06 Other | | 1.744 | | | 3.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34053.8 ave 39724 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089720 Ave neighs/atom = 126.125 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2927 0 -76499.513 0 -76499.513 788.09121 2928 0 -76499.513 0 -76499.513 788.09062 Loop time of 0.0256723 on 32 procs for 1 steps with 8640 atoms 55.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.5129916 -76499.5129916 -76499.5129916 Force two-norm initial, final = 9.28149e-05 8.05741e-05 Force max component initial, final = 1.69695e-05 2.82022e-05 Final line search alpha, max atom move = 1 2.82022e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082211 | 0.011422 | 0.012692 | 1.5 | 44.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084376 | 0.0019842 | 0.0048888 | 3.2 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.9663e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01226 | | | 47.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2928 0 -76499.513 0 -76499.513 788.09062 152119.73 3000 0 -76499.715 0 -76499.715 -4.3892829 152164.08 3100 0 -76499.716 0 -76499.716 1.4980117 152163.75 3200 0 -76499.716 0 -76499.716 1.5571805 152163.71 3300 0 -76499.716 0 -76499.716 0.097850611 152163.72 3400 0 -76499.716 0 -76499.716 0.52246537 152163.7 3500 0 -76499.716 0 -76499.716 -0.30598261 152163.74 3600 0 -76499.716 0 -76499.716 0.22913548 152163.75 3700 0 -76499.716 0 -76499.716 0.022221992 152163.93 3800 0 -76499.716 0 -76499.716 -0.33080309 152163.97 3900 0 -76499.716 0 -76499.716 -0.29396807 152163.98 4000 0 -76499.716 0 -76499.716 1.3253752 152163.98 4100 0 -76499.716 0 -76499.716 -0.66916635 152164.11 4200 0 -76499.716 0 -76499.716 -1.4228468 152164.16 4300 0 -76499.716 0 -76499.716 0.45962437 152164.14 4400 0 -76499.716 0 -76499.716 -0.043957157 152164.18 4500 0 -76499.716 0 -76499.716 0.6117555 152164.28 4600 0 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152164.45 6500 0 -76499.717 0 -76499.717 -0.5227173 152164.48 6600 0 -76499.717 0 -76499.717 -0.02099707 152164.45 6700 0 -76499.717 0 -76499.717 -0.019506016 152164.45 6800 0 -76499.717 0 -76499.717 0.49020071 152164.42 6900 0 -76499.717 0 -76499.717 0.0051786174 152164.42 7000 0 -76499.717 0 -76499.717 -0.011585094 152164.42 7100 0 -76499.717 0 -76499.717 0.023903068 152164.42 7200 0 -76499.717 0 -76499.717 0.072717905 152164.42 7300 0 -76499.717 0 -76499.717 0.61027847 152164.39 7400 0 -76499.717 0 -76499.717 0.017545159 152164.42 7500 0 -76499.717 0 -76499.717 0.0098870168 152164.42 7600 0 -76499.717 0 -76499.717 -0.19749814 152164.43 7700 0 -76499.717 0 -76499.717 -0.0077978374 152164.42 7800 0 -76499.717 0 -76499.717 0.057984853 152164.41 7900 0 -76499.717 0 -76499.717 0.0099818623 152164.42 8000 0 -76499.717 0 -76499.717 0.15512743 152164.41 8100 0 -76499.717 0 -76499.717 -0.058592388 152164.42 8200 0 -76499.717 0 -76499.717 0.11335221 152164.41 8300 0 -76499.717 0 -76499.717 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0.0010248619 152164.43 12100 0 -76499.717 0 -76499.717 -0.0025642814 152164.43 12200 0 -76499.717 0 -76499.717 0.0024994428 152164.43 12300 0 -76499.717 0 -76499.717 -0.00014309625 152164.43 12400 0 -76499.717 0 -76499.717 0.013476049 152164.43 12500 0 -76499.717 0 -76499.717 -0.014977231 152164.43 12600 0 -76499.717 0 -76499.717 0.008847049 152164.43 12700 0 -76499.717 0 -76499.717 0.33175166 152164.41 12800 0 -76499.717 0 -76499.717 0.035165075 152164.43 12900 0 -76499.717 0 -76499.717 -0.00061206997 152164.43 13000 0 -76499.717 0 -76499.717 0.0049728914 152164.43 13100 0 -76499.717 0 -76499.717 -0.02541691 152164.43 13200 0 -76499.717 0 -76499.717 -0.00047469524 152164.43 13300 0 -76499.717 0 -76499.717 -0.0026161514 152164.43 13400 0 -76499.717 0 -76499.717 -0.00053768832 152164.43 13500 0 -76499.717 0 -76499.717 -0.015450169 152164.43 13600 0 -76499.717 0 -76499.717 -0.0064908297 152164.43 13700 0 -76499.717 0 -76499.717 0.0024424438 152164.43 13800 0 -76499.717 0 -76499.717 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0 -76499.717 0 -76499.717 -0.016825125 152164.43 17600 0 -76499.717 0 -76499.717 -0.0041833461 152164.43 17700 0 -76499.717 0 -76499.717 0.03144704 152164.43 17800 0 -76499.717 0 -76499.717 -0.013709916 152164.43 17900 0 -76499.717 0 -76499.717 -0.00041349047 152164.43 18000 0 -76499.717 0 -76499.717 -0.13789384 152164.44 18100 0 -76499.717 0 -76499.717 -0.028965022 152164.43 18200 0 -76499.717 0 -76499.717 -0.064838313 152164.44 18300 0 -76499.717 0 -76499.717 -0.053141312 152164.44 18400 0 -76499.717 0 -76499.717 -0.0033478479 152164.43 18500 0 -76499.717 0 -76499.717 -0.136406 152164.44 18600 0 -76499.717 0 -76499.717 -0.03912637 152164.43 18700 0 -76499.717 0 -76499.717 0.048632474 152164.43 18800 0 -76499.717 0 -76499.717 0.016997322 152164.43 18900 0 -76499.717 0 -76499.717 -0.10645634 152164.44 19000 0 -76499.717 0 -76499.717 -0.034671591 152164.43 19100 0 -76499.717 0 -76499.717 -0.0026426675 152164.43 19200 0 -76499.717 0 -76499.717 -0.003887593 152164.43 19286 0 -76499.717 0 -76499.717 -0.0021737006 152164.43 Loop time of 228.072 on 32 procs for 16358 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.5129916 -76499.7166868 -76499.7166868 Force two-norm initial, final = 347.027 0.00178456 Force max component initial, final = 330.45 0.00118806 Final line search alpha, max atom move = 0.00390625 4.64087e-06 Iterations, force evaluations = 16358 46072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.22 | 166.05 | 181.34 | 134.3 | 72.80 Neigh | 8.6796 | 18.943 | 22.575 | 108.7 | 8.31 Comm | 14.764 | 30.779 | 70.023 | 355.4 | 13.50 Output | 0.016078 | 0.016225 | 0.017334 | 0.2 | 0.01 Modify | 0.070331 | 0.11221 | 0.17799 | 8.5 | 0.05 Other | | 12.18 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 10500 Dangerous builds = 7449 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19286 0 -76499.717 0 -76499.717 -0.0021737006 152164.43 19300 0 -76499.717 0 -76499.717 -0.0011148393 152164.43 19400 0 -76499.717 0 -76499.717 0.0018997666 152164.43 19500 0 -76499.717 0 -76499.717 0.016329473 152164.43 19600 0 -76499.717 0 -76499.717 -0.0059016135 152164.43 19700 0 -76499.717 0 -76499.717 0.095733423 152164.43 19800 0 -76499.717 0 -76499.717 -0.0021868187 152164.43 19900 0 -76499.717 0 -76499.717 0.08351465 152164.43 20000 0 -76499.717 0 -76499.717 0.014533962 152164.43 20100 0 -76499.717 0 -76499.717 0.0038234877 152164.43 20200 0 -76499.717 0 -76499.717 0.030160307 152164.43 20300 0 -76499.717 0 -76499.717 0.0033203171 152164.43 20400 0 -76499.717 0 -76499.717 -0.080226348 152164.44 20500 0 -76499.717 0 -76499.717 -0.0072728442 152164.43 20600 0 -76499.717 0 -76499.717 -1.7356985e-05 152164.43 20700 0 -76499.717 0 -76499.717 -0.0026226544 152164.43 20800 0 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0.026790301 152164.43 28100 0 -76499.717 0 -76499.717 -0.004679922 152164.43 28200 0 -76499.717 0 -76499.717 -0.014746793 152164.43 28300 0 -76499.717 0 -76499.717 0.14150502 152164.43 28400 0 -76499.717 0 -76499.717 -0.21717337 152164.45 28500 0 -76499.717 0 -76499.717 0.055399511 152164.43 28600 0 -76499.717 0 -76499.717 -0.0092622514 152164.43 28700 0 -76499.717 0 -76499.717 -0.019542999 152164.43 28800 0 -76499.717 0 -76499.717 0.012753123 152164.43 28900 0 -76499.717 0 -76499.717 0.0049215553 152164.43 29000 0 -76499.717 0 -76499.717 -0.040799408 152164.44 29100 0 -76499.717 0 -76499.717 -0.014422422 152164.43 29200 0 -76499.717 0 -76499.717 0.00081027235 152164.43 29201 0 -76499.717 0 -76499.717 -4.2877448e-05 152164.43 Loop time of 125.74 on 32 procs for 9915 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7166868 -76499.7166881 -76499.7166881 Force two-norm initial, final = 0.00178512 6.21641e-05 Force max component initial, final = 0.0011893 1.34006e-05 Final line search alpha, max atom move = 1 1.34006e-05 Iterations, force evaluations = 9915 25973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.364 | 93.174 | 102.65 | 106.9 | 74.10 Neigh | 3.8697 | 8.4475 | 10.069 | 72.6 | 6.72 Comm | 7.6008 | 17.163 | 39.281 | 268.6 | 13.65 Output | 0.0096524 | 0.010004 | 0.010743 | 0.2 | 0.01 Modify | 0.046156 | 0.069502 | 0.10079 | 6.8 | 0.06 Other | | 6.876 | | | 5.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 4682 Dangerous builds = 3018 print "GAMMA: $a $b ${ener}" GAMMA: 2 15 -76499.7166880605 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 16*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-16y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76245.68 0 -76245.68 3443.1205 100 0 -76489.658 0 -76489.658 -3668.304 200 0 -76497.701 0 -76497.701 -3842.301 300 0 -76498.142 0 -76498.142 -3294.5302 400 0 -76498.746 0 -76498.746 -2512.136 500 0 -76499.525 0 -76499.525 -941.06229 600 0 -76499.577 0 -76499.577 -736.23616 700 0 -76499.62 0 -76499.62 -523.10779 800 0 -76499.7 0 -76499.7 71.671777 900 0 -76499.724 0 -76499.724 835.2996 1000 0 -76499.726 0 -76499.726 841.95403 1100 0 -76499.726 0 -76499.726 836.7514 1200 0 -76499.726 0 -76499.726 832.90115 1300 0 -76499.727 0 -76499.727 806.97796 1400 0 -76499.727 0 -76499.727 790.67472 1500 0 -76499.727 0 -76499.727 790.49264 1600 0 -76499.727 0 -76499.727 789.98582 1700 0 -76499.727 0 -76499.727 789.34315 1800 0 -76499.727 0 -76499.727 789.14008 1900 0 -76499.727 0 -76499.727 788.87216 2000 0 -76499.727 0 -76499.727 788.06786 2100 0 -76499.727 0 -76499.727 784.34115 2200 0 -76499.727 0 -76499.727 784.42239 2300 0 -76499.727 0 -76499.727 784.46328 2400 0 -76499.727 0 -76499.727 784.4317 2500 0 -76499.727 0 -76499.727 784.4627 2600 0 -76499.727 0 -76499.727 784.49203 2700 0 -76499.727 0 -76499.727 784.50059 2800 0 -76499.727 0 -76499.727 784.49005 2900 0 -76499.727 0 -76499.727 784.50561 3000 0 -76499.727 0 -76499.727 784.50286 3100 0 -76499.727 0 -76499.727 784.50201 3200 0 -76499.727 0 -76499.727 784.50785 3222 0 -76499.727 0 -76499.727 784.50611 Loop time of 52.6474 on 32 procs for 3222 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76245.6799603 -76499.7269999 -76499.7269999 Force two-norm initial, final = 148.075 8.34902e-05 Force max component initial, final = 17.3023 1.93736e-05 Final line search alpha, max atom move = 1 1.93736e-05 Iterations, force evaluations = 3222 12215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.014 | 43.084 | 48.05 | 89.6 | 81.83 Neigh | 0.001653 | 0.0036599 | 0.004494 | 1.5 | 0.01 Comm | 3.2721 | 7.6968 | 18.025 | 187.9 | 14.62 Output | 0.003047 | 0.0031013 | 0.0033243 | 0.1 | 0.01 Modify | 0.020439 | 0.033984 | 0.049153 | 5.1 | 0.06 Other | | 1.826 | | | 3.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39724 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3222 0 -76499.727 0 -76499.727 784.50611 3224 0 -76499.727 0 -76499.727 784.50619 Loop time of 0.0342485 on 32 procs for 2 steps with 8640 atoms 62.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7269999 -76499.7269999 -76499.7269999 Force two-norm initial, final = 8.34902e-05 7.07996e-05 Force max component initial, final = 1.93736e-05 1.46198e-05 Final line search alpha, max atom move = 1 1.46198e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013095 | 0.01824 | 0.020256 | 1.9 | 53.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001389 | 0.0032114 | 0.0077989 | 4.0 | 9.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.3754e-05 | 2.6226e-05 | 0.1 | 0.04 Other | | 0.01278 | | | 37.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39749 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3224 0 -76499.727 0 -76499.727 784.50619 152119.73 3300 0 -76499.928 0 -76499.928 -3.7010682 152163.92 3400 0 -76499.928 0 -76499.928 -0.26584893 152163.23 3500 0 -76499.928 0 -76499.928 -1.5517867 152163.52 3600 0 -76499.928 0 -76499.928 -13.908787 152164.43 3700 0 -76499.928 0 -76499.928 6.0144272 152163.31 3800 0 -76499.929 0 -76499.929 2.8579731 152163.5 3900 0 -76499.929 0 -76499.929 -5.9809919 152164.15 4000 0 -76499.929 0 -76499.929 0.56994177 152163.68 4100 0 -76499.929 0 -76499.929 -0.44404318 152163.7 4200 0 -76499.929 0 -76499.929 3.6154512 152163.51 4300 0 -76499.929 0 -76499.929 -0.15625364 152163.76 4400 0 -76499.929 0 -76499.929 -0.061632873 152163.76 4500 0 -76499.929 0 -76499.929 -0.26875067 152163.8 4600 0 -76499.929 0 -76499.929 0.58764308 152163.76 4700 0 -76499.929 0 -76499.929 -0.096955335 152163.81 4800 0 -76499.929 0 -76499.929 0.090455344 152163.8 4900 0 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152164.22 12400 0 -76499.929 0 -76499.929 -0.056836755 152164.22 12500 0 -76499.929 0 -76499.929 0.010934567 152164.22 12600 0 -76499.929 0 -76499.929 -0.047768327 152164.22 12700 0 -76499.929 0 -76499.929 0.010248686 152164.22 12800 0 -76499.929 0 -76499.929 -0.048241176 152164.22 12900 0 -76499.929 0 -76499.929 -0.0038544969 152164.22 13000 0 -76499.929 0 -76499.929 0.017943694 152164.22 13100 0 -76499.929 0 -76499.929 0.00023998282 152164.22 13200 0 -76499.929 0 -76499.929 0.0086137822 152164.22 13300 0 -76499.929 0 -76499.929 -0.078128744 152164.22 13400 0 -76499.929 0 -76499.929 -0.081215421 152164.22 13500 0 -76499.929 0 -76499.929 0.045315439 152164.22 13600 0 -76499.929 0 -76499.929 -0.006467467 152164.22 13700 0 -76499.929 0 -76499.929 -0.010809677 152164.23 13800 0 -76499.929 0 -76499.929 0.00038304374 152164.22 13900 0 -76499.929 0 -76499.929 -0.01021026 152164.22 14000 0 -76499.929 0 -76499.929 0.01720045 152164.22 14100 0 -76499.929 0 -76499.929 -0.018104299 152164.22 14200 0 -76499.929 0 -76499.929 -0.001972185 152164.22 14300 0 -76499.929 0 -76499.929 0.0036389596 152164.22 14400 0 -76499.929 0 -76499.929 -0.0024773747 152164.22 14500 0 -76499.929 0 -76499.929 -0.38545856 152164.24 14600 0 -76499.929 0 -76499.929 0.023074146 152164.22 14700 0 -76499.929 0 -76499.929 -0.0045467542 152164.22 14800 0 -76499.929 0 -76499.929 0.015917853 152164.22 14900 0 -76499.929 0 -76499.929 -0.08842584 152164.22 15000 0 -76499.929 0 -76499.929 -0.079403906 152164.22 15100 0 -76499.929 0 -76499.929 -0.14902643 152164.23 15200 0 -76499.929 0 -76499.929 -0.0069036845 152164.22 15300 0 -76499.929 0 -76499.929 0.0014827558 152164.22 15400 0 -76499.929 0 -76499.929 0.0040960459 152164.22 15500 0 -76499.929 0 -76499.929 0.0027815094 152164.22 15600 0 -76499.929 0 -76499.929 -0.010864074 152164.22 15700 0 -76499.929 0 -76499.929 0.00090785637 152164.22 15800 0 -76499.929 0 -76499.929 -0.0033564124 152164.22 15900 0 -76499.929 0 -76499.929 -0.023396019 152164.22 16000 0 -76499.929 0 -76499.929 -0.11835888 152164.23 16100 0 -76499.929 0 -76499.929 -0.002756004 152164.22 16200 0 -76499.929 0 -76499.929 -6.7897711e-05 152164.22 16300 0 -76499.929 0 -76499.929 -0.084174845 152164.23 16400 0 -76499.929 0 -76499.929 -0.0067713435 152164.22 16500 0 -76499.929 0 -76499.929 -0.01377369 152164.23 16600 0 -76499.929 0 -76499.929 0.020825523 152164.23 16700 0 -76499.929 0 -76499.929 0.0038941738 152164.23 16800 0 -76499.929 0 -76499.929 -0.0012824573 152164.23 16900 0 -76499.929 0 -76499.929 0.066996127 152164.22 17000 0 -76499.929 0 -76499.929 -0.0016556936 152164.23 17100 0 -76499.929 0 -76499.929 -0.042660802 152164.23 17200 0 -76499.929 0 -76499.929 -0.013056249 152164.23 17300 0 -76499.929 0 -76499.929 0.4019217 152164.2 17400 0 -76499.929 0 -76499.929 0.014580089 152164.22 17500 0 -76499.929 0 -76499.929 0.0030260966 152164.22 17600 0 -76499.929 0 -76499.929 -0.019617824 152164.22 17700 0 -76499.929 0 -76499.929 0.011883448 152164.22 17800 0 -76499.929 0 -76499.929 -0.0078724744 152164.22 17900 0 -76499.929 0 -76499.929 -0.04093584 152164.23 18000 0 -76499.929 0 -76499.929 0.081599177 152164.22 18100 0 -76499.929 0 -76499.929 -0.024052749 152164.22 18200 0 -76499.929 0 -76499.929 -0.0019321716 152164.22 18300 0 -76499.929 0 -76499.929 -0.0011723879 152164.22 18400 0 -76499.929 0 -76499.929 0.010221305 152164.22 18500 0 -76499.929 0 -76499.929 -0.11258319 152164.23 18600 0 -76499.929 0 -76499.929 -0.04610125 152164.22 18700 0 -76499.929 0 -76499.929 0.02039989 152164.22 18800 0 -76499.929 0 -76499.929 0.014492596 152164.22 18900 0 -76499.929 0 -76499.929 -0.01324598 152164.22 19000 0 -76499.929 0 -76499.929 -0.048508244 152164.22 19100 0 -76499.929 0 -76499.929 -0.015356887 152164.22 19200 0 -76499.929 0 -76499.929 -0.08903351 152164.22 19300 0 -76499.929 0 -76499.929 -0.029324311 152164.22 19400 0 -76499.929 0 -76499.929 -0.0096867537 152164.22 19500 0 -76499.929 0 -76499.929 0.010023523 152164.22 19600 0 -76499.929 0 -76499.929 -0.011479572 152164.22 19700 0 -76499.929 0 -76499.929 -0.0033295241 152164.22 19800 0 -76499.929 0 -76499.929 0.086540108 152164.22 19900 0 -76499.929 0 -76499.929 0.1932829 152164.21 20000 0 -76499.929 0 -76499.929 -0.00047151647 152164.22 20100 0 -76499.929 0 -76499.929 0.00030584509 152164.22 20200 0 -76499.929 0 -76499.929 0.01249942 152164.22 20300 0 -76499.929 0 -76499.929 -0.31352844 152164.24 20400 0 -76499.929 0 -76499.929 -0.0062685952 152164.22 20500 0 -76499.929 0 -76499.929 -0.013888363 152164.22 20600 0 -76499.929 0 -76499.929 -0.010854517 152164.22 20700 0 -76499.929 0 -76499.929 -0.020381703 152164.22 20800 0 -76499.929 0 -76499.929 -0.0043538063 152164.22 20878 0 -76499.929 0 -76499.929 -6.6241241e-05 152164.22 Loop time of 243.677 on 32 procs for 17654 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7269999 -76499.929166 -76499.929166 Force two-norm initial, final = 345.777 9.8197e-05 Force max component initial, final = 329.209 2.38072e-05 Final line search alpha, max atom move = 1 2.38072e-05 Iterations, force evaluations = 17654 49441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.47 | 177.92 | 194.88 | 139.7 | 73.01 Neigh | 9.0944 | 19.853 | 23.656 | 111.3 | 8.15 Comm | 14.999 | 32.987 | 75.293 | 369.1 | 13.54 Output | 0.018234 | 0.01855 | 0.01982 | 0.2 | 0.01 Modify | 0.072798 | 0.13389 | 0.20172 | 11.1 | 0.05 Other | | 12.76 | | | 5.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 11003 Dangerous builds = 7701 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20878 0 -76499.929 0 -76499.929 -6.6241241e-05 152164.22 20900 0 -76499.929 0 -76499.929 -2.884264e-05 152164.22 21000 0 -76499.929 0 -76499.929 -0.011636607 152164.22 21100 0 -76499.929 0 -76499.929 -0.00044812145 152164.22 21200 0 -76499.929 0 -76499.929 -0.0052323433 152164.22 21294 0 -76499.929 0 -76499.929 6.2681658e-05 152164.22 Loop time of 4.68871 on 32 procs for 416 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.929166 -76499.929166 -76499.929166 Force two-norm initial, final = 9.81975e-05 9.80576e-05 Force max component initial, final = 2.38034e-05 9.69898e-06 Final line search alpha, max atom move = 1 9.69898e-06 Iterations, force evaluations = 416 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6857 | 3.5018 | 3.8585 | 21.5 | 74.69 Neigh | 0.11742 | 0.25649 | 0.30561 | 12.7 | 5.47 Comm | 0.27886 | 0.63437 | 1.4726 | 52.6 | 13.53 Output | 0.00038505 | 0.00040817 | 0.00043178 | 0.1 | 0.01 Modify | 0.0014219 | 0.0026675 | 0.0042281 | 1.7 | 0.06 Other | | 0.2929 | | | 6.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 142 Dangerous builds = 93 print "GAMMA: $a $b ${ener}" GAMMA: 2 16 -76499.9291660326 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 17*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-17y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76229.112 0 -76229.112 3630.9018 100 0 -76490.436 0 -76490.436 -3693.374 200 0 -76497.507 0 -76497.507 -4189.2079 300 0 -76498.305 0 -76498.305 -3489.918 400 0 -76498.958 0 -76498.958 -2761.9707 500 0 -76499.65 0 -76499.65 -1279.9098 600 0 -76499.784 0 -76499.784 -648.97092 700 0 -76499.799 0 -76499.799 -620.67449 800 0 -76499.829 0 -76499.829 -419.24989 900 0 -76499.858 0 -76499.858 -190.549 1000 0 -76499.902 0 -76499.902 526.17857 1100 0 -76499.903 0 -76499.903 584.52127 1200 0 -76499.903 0 -76499.903 626.91689 1300 0 -76499.904 0 -76499.904 657.29993 1400 0 -76499.904 0 -76499.904 672.21086 1500 0 -76499.904 0 -76499.904 685.16525 1600 0 -76499.904 0 -76499.904 695.9472 1700 0 -76499.904 0 -76499.904 718.6185 1800 0 -76499.904 0 -76499.904 771.25503 1900 0 -76499.904 0 -76499.904 773.06323 2000 0 -76499.904 0 -76499.904 776.20514 2100 0 -76499.904 0 -76499.904 777.12082 2200 0 -76499.904 0 -76499.904 777.55949 2300 0 -76499.904 0 -76499.904 778.35363 2400 0 -76499.904 0 -76499.904 778.99433 2500 0 -76499.904 0 -76499.904 779.6477 2600 0 -76499.904 0 -76499.904 780.07347 2700 0 -76499.904 0 -76499.904 780.392 2800 0 -76499.904 0 -76499.904 780.4507 2900 0 -76499.904 0 -76499.904 780.50262 3000 0 -76499.904 0 -76499.904 780.71454 3100 0 -76499.904 0 -76499.904 780.74583 3200 0 -76499.904 0 -76499.904 780.79981 3300 0 -76499.904 0 -76499.904 780.82582 3400 0 -76499.904 0 -76499.904 780.84749 3500 0 -76499.904 0 -76499.904 780.88102 3600 0 -76499.904 0 -76499.904 780.95117 3700 0 -76499.904 0 -76499.904 780.94733 3733 0 -76499.904 0 -76499.904 780.9573 Loop time of 63.6601 on 32 procs for 3733 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76229.1121947 -76499.9044016 -76499.9044016 Force two-norm initial, final = 157.068 8.96915e-05 Force max component initial, final = 18.9706 2.4613e-05 Final line search alpha, max atom move = 1 2.4613e-05 Iterations, force evaluations = 3733 14766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.579 | 52.164 | 58.326 | 98.4 | 81.94 Neigh | 0.0016551 | 0.0036586 | 0.0044911 | 1.5 | 0.01 Comm | 3.9229 | 9.2912 | 21.625 | 205.2 | 14.60 Output | 0.0037093 | 0.0037803 | 0.004061 | 0.1 | 0.01 Modify | 0.021741 | 0.036911 | 0.053594 | 5.2 | 0.06 Other | | 2.161 | | | 3.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34057.5 ave 39724 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3733 0 -76499.904 0 -76499.904 780.9573 3735 0 -76499.904 0 -76499.904 780.95735 Loop time of 0.0340868 on 32 procs for 2 steps with 8640 atoms 58.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9044016 -76499.9044016 -76499.9044016 Force two-norm initial, final = 8.96915e-05 5.8833e-05 Force max component initial, final = 2.4613e-05 1.28482e-05 Final line search alpha, max atom move = 1 1.28482e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013084 | 0.018226 | 0.020328 | 1.9 | 53.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013523 | 0.0032412 | 0.0077977 | 4.0 | 9.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.1429e-05 | 2.5988e-05 | 0.1 | 0.03 Other | | 0.01261 | | | 36.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39754 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3735 0 -76499.904 0 -76499.904 780.95735 152119.73 3800 0 -76500.103 0 -76500.103 -30.880403 152164.8 3900 0 -76500.104 0 -76500.104 4.3382518 152162.93 4000 0 -76500.104 0 -76500.104 -0.5495191 152163.5 4100 0 -76500.104 0 -76500.104 -0.11174467 152163.41 4200 0 -76500.104 0 -76500.104 -0.55882637 152163.51 4300 0 -76500.104 0 -76500.104 0.2735105 152163.39 4400 0 -76500.104 0 -76500.104 0.040392915 152163.46 4500 0 -76500.104 0 -76500.104 -3.8250001 152163.69 4600 0 -76500.104 0 -76500.104 0.53417859 152163.49 4700 0 -76500.104 0 -76500.104 -1.779105 152163.67 4800 0 -76500.104 0 -76500.104 -0.058383174 152163.62 4900 0 -76500.104 0 -76500.104 -0.0091456366 152163.62 5000 0 -76500.104 0 -76500.104 -0.67024166 152163.68 5100 0 -76500.104 0 -76500.104 1.5664612 152163.58 5200 0 -76500.104 0 -76500.104 0.036090076 152163.66 5300 0 -76500.105 0 -76500.105 0.044966501 152163.78 5400 0 -76500.105 0 -76500.105 -0.57088212 152163.83 5500 0 -76500.105 0 -76500.105 0.0062113008 152163.86 5600 0 -76500.105 0 -76500.105 -0.11361043 152163.87 5700 0 -76500.105 0 -76500.105 0.18769093 152163.86 5800 0 -76500.105 0 -76500.105 -1.7523026 152163.96 5900 0 -76500.105 0 -76500.105 -0.11357062 152164.06 6000 0 -76500.105 0 -76500.105 0.28718433 152164.03 6100 0 -76500.105 0 -76500.105 0.0052610418 152164.04 6200 0 -76500.105 0 -76500.105 0.35138865 152164.02 6300 0 -76500.105 0 -76500.105 0.10239667 152164.03 6400 0 -76500.105 0 -76500.105 -0.182524 152164.05 6500 0 -76500.105 0 -76500.105 0.029353403 152164.02 6600 0 -76500.105 0 -76500.105 -1.2791596 152164.09 6700 0 -76500.105 0 -76500.105 -0.38101308 152164.01 6800 0 -76500.105 0 -76500.105 -0.21790506 152164.01 6900 0 -76500.105 0 -76500.105 -0.69472351 152164.02 7000 0 -76500.105 0 -76500.105 0.14484029 152163.98 7100 0 -76500.105 0 -76500.105 0.049518061 152163.98 7200 0 -76500.105 0 -76500.105 -0.52028333 152164.01 7300 0 -76500.105 0 -76500.105 0.10152332 152163.98 7400 0 -76500.105 0 -76500.105 0.035513955 152163.98 7500 0 -76500.105 0 -76500.105 -0.012274962 152163.99 7600 0 -76500.105 0 -76500.105 -0.18994928 152164 7700 0 -76500.105 0 -76500.105 0.056639084 152163.98 7800 0 -76500.105 0 -76500.105 0.038454994 152163.99 7900 0 -76500.105 0 -76500.105 -0.044923662 152163.99 8000 0 -76500.105 0 -76500.105 0.1773158 152163.98 8100 0 -76500.105 0 -76500.105 -0.21869593 152164 8200 0 -76500.105 0 -76500.105 -0.031649596 152163.99 8300 0 -76500.105 0 -76500.105 -0.18534574 152164 8400 0 -76500.105 0 -76500.105 -0.32402648 152164.01 8500 0 -76500.105 0 -76500.105 -0.013492191 152163.99 8600 0 -76500.105 0 -76500.105 -0.070382472 152163.99 8700 0 -76500.105 0 -76500.105 -0.0033130896 152163.99 8800 0 -76500.105 0 -76500.105 -0.010870771 152163.99 8900 0 -76500.105 0 -76500.105 -0.027992992 152163.99 9000 0 -76500.105 0 -76500.105 -0.10786688 152164 9100 0 -76500.105 0 -76500.105 -0.16179321 152164 9200 0 -76500.105 0 -76500.105 -0.026098871 152163.99 9300 0 -76500.105 0 -76500.105 -0.10166474 152164 9400 0 -76500.105 0 -76500.105 -0.54749757 152164.02 9500 0 -76500.105 0 -76500.105 -0.20102377 152164 9600 0 -76500.105 0 -76500.105 -0.037618688 152163.99 9700 0 -76500.105 0 -76500.105 -0.083706144 152164 9800 0 -76500.105 0 -76500.105 -0.1048203 152164 9900 0 -76500.105 0 -76500.105 -0.10147003 152164 10000 0 -76500.105 0 -76500.105 -0.023804999 152163.99 10100 0 -76500.105 0 -76500.105 -0.054753971 152163.99 10200 0 -76500.105 0 -76500.105 -0.3584953 152164.01 10300 0 -76500.105 0 -76500.105 -0.03488262 152163.99 10400 0 -76500.105 0 -76500.105 -0.10162866 152164 10500 0 -76500.105 0 -76500.105 -0.25213246 152164 10600 0 -76500.105 0 -76500.105 -0.068231191 152164 10700 0 -76500.105 0 -76500.105 -0.13961653 152164 10800 0 -76500.105 0 -76500.105 -0.19027583 152164 10900 0 -76500.105 0 -76500.105 -0.094898064 152164 11000 0 -76500.105 0 -76500.105 -0.024729826 152163.99 11100 0 -76500.105 0 -76500.105 -0.070330364 152164 11200 0 -76500.105 0 -76500.105 -0.032866126 152163.99 11300 0 -76500.105 0 -76500.105 -0.16158396 152164 11400 0 -76500.105 0 -76500.105 -0.060380896 152164 11500 0 -76500.105 0 -76500.105 -0.21010729 152164 11600 0 -76500.105 0 -76500.105 0.036423207 152163.99 11700 0 -76500.105 0 -76500.105 0.030038069 152163.99 11800 0 -76500.105 0 -76500.105 -0.63952901 152164.03 11900 0 -76500.105 0 -76500.105 -0.0010849896 152163.99 12000 0 -76500.105 0 -76500.105 -0.0065245986 152164.02 12100 0 -76500.105 0 -76500.105 -0.0031638233 152164.02 12200 0 -76500.105 0 -76500.105 0.1588264 152164.01 12300 0 -76500.105 0 -76500.105 -0.0056767064 152164.02 12400 0 -76500.105 0 -76500.105 -0.02487736 152164.02 12500 0 -76500.105 0 -76500.105 0.021411901 152164.02 12600 0 -76500.105 0 -76500.105 0.021949065 152164.02 12700 0 -76500.105 0 -76500.105 0.007480363 152164.02 12800 0 -76500.105 0 -76500.105 -0.043003421 152164.02 12900 0 -76500.105 0 -76500.105 -0.31173565 152164.03 13000 0 -76500.105 0 -76500.105 0.049680636 152164.01 13100 0 -76500.105 0 -76500.105 -0.097202737 152164.02 13200 0 -76500.105 0 -76500.105 -0.005626386 152164.02 13300 0 -76500.105 0 -76500.105 0.0019770115 152164.02 13400 0 -76500.105 0 -76500.105 -0.0024588029 152164.02 13500 0 -76500.105 0 -76500.105 -0.0026872795 152164.02 13600 0 -76500.105 0 -76500.105 -0.0085392773 152164.02 13700 0 -76500.105 0 -76500.105 -0.0066860863 152164.02 13800 0 -76500.105 0 -76500.105 0.001682734 152164.02 13900 0 -76500.105 0 -76500.105 0.029386009 152164.01 14000 0 -76500.105 0 -76500.105 0.026434312 152164.01 14100 0 -76500.105 0 -76500.105 0.03641867 152164.01 14200 0 -76500.105 0 -76500.105 -0.012317456 152164.02 14300 0 -76500.105 0 -76500.105 0.0503181 152164.01 14400 0 -76500.105 0 -76500.105 0.024631989 152164.01 14500 0 -76500.105 0 -76500.105 -0.043635215 152164.02 14600 0 -76500.105 0 -76500.105 0.0053324195 152164.01 14700 0 -76500.105 0 -76500.105 -0.011020665 152164.02 14800 0 -76500.105 0 -76500.105 -0.022643783 152164.02 14900 0 -76500.105 0 -76500.105 -0.093121194 152164.02 15000 0 -76500.105 0 -76500.105 -0.030486242 152164.02 15100 0 -76500.105 0 -76500.105 -0.00314681 152164.01 15200 0 -76500.105 0 -76500.105 -0.012846196 152164.02 15300 0 -76500.105 0 -76500.105 0.059097138 152164.01 15400 0 -76500.105 0 -76500.105 -0.0031998235 152164.01 15500 0 -76500.105 0 -76500.105 -0.031423087 152164.02 15600 0 -76500.105 0 -76500.105 0.039398407 152164.01 15700 0 -76500.105 0 -76500.105 -0.00061000695 152164.01 15800 0 -76500.105 0 -76500.105 0.036673151 152164.01 15900 0 -76500.105 0 -76500.105 0.010441306 152164.01 16000 0 -76500.105 0 -76500.105 -0.03407626 152164.01 16100 0 -76500.105 0 -76500.105 0.12297603 152164 16200 0 -76500.105 0 -76500.105 0.0056973838 152164.01 16300 0 -76500.105 0 -76500.105 -0.0056326514 152164.01 16400 0 -76500.105 0 -76500.105 -0.046089883 152164.01 16500 0 -76500.105 0 -76500.105 0.34661542 152163.99 16600 0 -76500.105 0 -76500.105 -0.012108635 152164.01 16700 0 -76500.105 0 -76500.105 -0.006034543 152164.01 16800 0 -76500.105 0 -76500.105 0.041996005 152164.01 16900 0 -76500.105 0 -76500.105 0.00062077965 152164.01 17000 0 -76500.105 0 -76500.105 -0.0042014061 152164.01 17100 0 -76500.105 0 -76500.105 -0.12962751 152164.02 17200 0 -76500.105 0 -76500.105 -0.0044190345 152164.01 17300 0 -76500.105 0 -76500.105 0.0015599195 152164.01 17400 0 -76500.105 0 -76500.105 -0.016796549 152164.01 17500 0 -76500.105 0 -76500.105 0.00042391725 152164.01 17600 0 -76500.105 0 -76500.105 -0.0024420158 152164.01 17700 0 -76500.105 0 -76500.105 0.0045020667 152164.01 17800 0 -76500.105 0 -76500.105 -0.031180633 152164.01 17900 0 -76500.105 0 -76500.105 0.0072010552 152164.01 18000 0 -76500.105 0 -76500.105 -0.14834258 152164.02 18100 0 -76500.105 0 -76500.105 0.013301572 152164.01 18200 0 -76500.105 0 -76500.105 0.042028353 152164.01 18300 0 -76500.105 0 -76500.105 9.3977892e-05 152164.01 18400 0 -76500.105 0 -76500.105 0.018340552 152164.01 18500 0 -76500.105 0 -76500.105 0.034091446 152164.01 18600 0 -76500.105 0 -76500.105 0.0045963384 152164.01 18700 0 -76500.105 0 -76500.105 -0.08339062 152164.01 18800 0 -76500.105 0 -76500.105 -0.0088072728 152164.01 18900 0 -76500.105 0 -76500.105 0.018776867 152164.01 19000 0 -76500.105 0 -76500.105 -0.029214864 152164.01 19100 0 -76500.105 0 -76500.105 0.021656488 152164.01 19200 0 -76500.105 0 -76500.105 -0.06397196 152164.01 19300 0 -76500.105 0 -76500.105 -0.028864714 152164.01 19400 0 -76500.105 0 -76500.105 0.0080761356 152164.01 19443 0 -76500.105 0 -76500.105 -0.00021863104 152164.01 Loop time of 219.976 on 32 procs for 15708 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9044016 -76500.1048196 -76500.1048196 Force two-norm initial, final = 344.35 9.29051e-05 Force max component initial, final = 327.828 2.96894e-05 Final line search alpha, max atom move = 1 2.96894e-05 Iterations, force evaluations = 15708 42725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.54 | 155.32 | 168.78 | 115.6 | 70.61 Neigh | 11.024 | 24.093 | 28.682 | 122.8 | 10.95 Comm | 13.953 | 29.432 | 66.503 | 339.4 | 13.38 Output | 0.015042 | 0.015509 | 0.016311 | 0.2 | 0.01 Modify | 0.063632 | 0.11262 | 0.18282 | 10.1 | 0.05 Other | | 11.01 | | | 5.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 13338 Dangerous builds = 10729 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19443 0 -76500.105 0 -76500.105 -0.00021863104 152164.01 19493 0 -76500.105 0 -76500.105 -0.00038514732 152164.01 Loop time of 0.568941 on 32 procs for 50 steps with 8640 atoms 77.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1048196 -76500.1048196 -76500.1048196 Force two-norm initial, final = 9.29128e-05 8.72163e-05 Force max component initial, final = 2.97202e-05 4.6452e-05 Final line search alpha, max atom move = 1 4.6452e-05 Iterations, force evaluations = 50 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32182 | 0.42447 | 0.46916 | 7.8 | 74.61 Neigh | 0.011552 | 0.02533 | 0.030176 | 4.0 | 4.45 Comm | 0.033195 | 0.077047 | 0.18013 | 18.5 | 13.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016594 | 0.00030478 | 0.00046444 | 0.5 | 0.05 Other | | 0.04179 | | | 7.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 14 Dangerous builds = 10 print "GAMMA: $a $b ${ener}" GAMMA: 2 17 -76500.1048196105 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 18*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-18y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76214.026 0 -76214.026 3707.1621 100 0 -76492.511 0 -76492.511 -4017.91 200 0 -76497.678 0 -76497.678 -4306.5647 300 0 -76499.08 0 -76499.08 -3063.6948 400 0 -76499.698 0 -76499.698 -1727.4895 500 0 -76499.886 0 -76499.886 -1017.9838 600 0 -76500.021 0 -76500.021 342.38552 700 0 -76500.037 0 -76500.037 348.27865 800 0 -76500.039 0 -76500.039 432.01719 900 0 -76500.042 0 -76500.042 509.2245 1000 0 -76500.043 0 -76500.043 536.42811 1100 0 -76500.043 0 -76500.043 555.44862 1200 0 -76500.044 0 -76500.044 598.75132 1300 0 -76500.044 0 -76500.044 618.8414 1400 0 -76500.045 0 -76500.045 784.49803 1500 0 -76500.045 0 -76500.045 783.95665 1600 0 -76500.045 0 -76500.045 783.64368 1700 0 -76500.045 0 -76500.045 778.69984 1800 0 -76500.045 0 -76500.045 778.50189 1900 0 -76500.045 0 -76500.045 778.11747 2000 0 -76500.045 0 -76500.045 777.90151 2100 0 -76500.045 0 -76500.045 777.7681 2200 0 -76500.045 0 -76500.045 777.55408 2300 0 -76500.045 0 -76500.045 777.51168 2400 0 -76500.045 0 -76500.045 777.47372 2500 0 -76500.045 0 -76500.045 777.4663 2600 0 -76500.045 0 -76500.045 777.37449 2689 0 -76500.045 0 -76500.045 777.33063 Loop time of 51.3384 on 32 procs for 2689 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76214.0264447 -76500.0451018 -76500.0451018 Force two-norm initial, final = 164.939 8.63952e-05 Force max component initial, final = 20.3538 1.49642e-05 Final line search alpha, max atom move = 1 1.49642e-05 Iterations, force evaluations = 2689 11882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.061 | 41.93 | 46.93 | 88.2 | 81.67 Neigh | 0.0016432 | 0.0036724 | 0.004492 | 1.5 | 0.01 Comm | 3.1702 | 7.6119 | 17.883 | 182.6 | 14.83 Output | 0.0026422 | 0.0027029 | 0.0029526 | 0.1 | 0.01 Modify | 0.016599 | 0.029835 | 0.044296 | 5.0 | 0.06 Other | | 1.76 | | | 3.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2597.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34060.5 ave 39717 max 17801 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089936 Ave neighs/atom = 126.15 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2689 0 -76500.045 0 -76500.045 777.33063 2691 0 -76500.045 0 -76500.045 777.32998 Loop time of 0.0345296 on 32 procs for 2 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.0451018 -76500.0451018 -76500.0451018 Force two-norm initial, final = 8.63952e-05 5.00436e-05 Force max component initial, final = 1.49642e-05 1.14468e-05 Final line search alpha, max atom move = 1 1.14468e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013034 | 0.018212 | 0.020302 | 1.9 | 52.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013578 | 0.003258 | 0.0079293 | 4.0 | 9.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.1958e-05 | 1.8835e-05 | 0.1 | 0.03 Other | | 0.01305 | | | 37.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39753 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2691 0 -76500.045 0 -76500.045 777.32998 152119.73 2700 0 -76500.24 0 -76500.24 -1.2152369 152162.81 2800 0 -76500.242 0 -76500.242 -0.29695497 152163.09 2900 0 -76500.243 0 -76500.243 0.67506951 152162.99 3000 0 -76500.243 0 -76500.243 0.21204494 152163.17 3100 0 -76500.243 0 -76500.243 2.1858075 152163.01 3200 0 -76500.243 0 -76500.243 -0.053466435 152163.28 3300 0 -76500.243 0 -76500.243 0.36203264 152163.21 3400 0 -76500.243 0 -76500.243 -0.646362 152163.32 3500 0 -76500.243 0 -76500.243 0.57214583 152163.24 3600 0 -76500.243 0 -76500.243 -0.79983203 152163.32 3700 0 -76500.243 0 -76500.243 -0.1157397 152163.29 3800 0 -76500.243 0 -76500.243 -0.63284991 152163.33 3900 0 -76500.243 0 -76500.243 4.1838314 152163.07 4000 0 -76500.243 0 -76500.243 1.732154 152163.29 4100 0 -76500.243 0 -76500.243 0.1194911 152163.34 4200 0 -76500.243 0 -76500.243 -0.44663189 152163.4 4300 0 -76500.243 0 -76500.243 0.15701869 152163.38 4400 0 -76500.243 0 -76500.243 -0.026719245 152163.39 4500 0 -76500.243 0 -76500.243 -0.4525164 152163.43 4600 0 -76500.243 0 -76500.243 -0.0037726528 152163.4 4700 0 -76500.243 0 -76500.243 -0.097686306 152163.41 4800 0 -76500.243 0 -76500.243 -0.10888536 152163.44 4900 0 -76500.243 0 -76500.243 0.086118475 152163.43 5000 0 -76500.243 0 -76500.243 0.05740777 152163.44 5100 0 -76500.243 0 -76500.243 -0.045597238 152163.45 5200 0 -76500.243 0 -76500.243 -0.11780663 152163.46 5300 0 -76500.243 0 -76500.243 0.55321687 152163.43 5400 0 -76500.243 0 -76500.243 0.084718686 152163.76 5500 0 -76500.243 0 -76500.243 0.2909423 152163.76 5600 0 -76500.243 0 -76500.243 0.032639551 152163.77 5700 0 -76500.243 0 -76500.243 -0.05514406 152163.78 5800 0 -76500.243 0 -76500.243 -0.016587022 152163.77 5900 0 -76500.243 0 -76500.243 0.28317149 152163.76 6000 0 -76500.243 0 -76500.243 -0.13059255 152163.78 6100 0 -76500.243 0 -76500.243 -0.0381462 152163.78 6200 0 -76500.243 0 -76500.243 -0.0109218 152163.77 6300 0 -76500.243 0 -76500.243 -0.11528284 152163.78 6400 0 -76500.243 0 -76500.243 -0.76899272 152163.81 6500 0 -76500.243 0 -76500.243 -0.13379817 152163.77 6600 0 -76500.243 0 -76500.243 0.0076305472 152163.76 6700 0 -76500.243 0 -76500.243 0.055439759 152163.75 6800 0 -76500.243 0 -76500.243 0.044237766 152163.75 6900 0 -76500.243 0 -76500.243 0.36655258 152163.74 7000 0 -76500.243 0 -76500.243 0.11223495 152163.75 7100 0 -76500.243 0 -76500.243 0.10763534 152163.75 7200 0 -76500.243 0 -76500.243 -0.088700098 152163.76 7300 0 -76500.243 0 -76500.243 -0.1695252 152163.77 7400 0 -76500.243 0 -76500.243 -0.15519033 152163.77 7500 0 -76500.243 0 -76500.243 -0.085206168 152163.76 7600 0 -76500.243 0 -76500.243 0.020255358 152163.76 7700 0 -76500.243 0 -76500.243 -0.10676663 152163.76 7800 0 -76500.243 0 -76500.243 -0.01063292 152163.76 7900 0 -76500.243 0 -76500.243 -0.126773 152163.77 8000 0 -76500.244 0 -76500.244 0.052755673 152163.79 8100 0 -76500.244 0 -76500.244 -0.098671178 152163.79 8200 0 -76500.244 0 -76500.244 -0.43406961 152163.81 8300 0 -76500.244 0 -76500.244 -0.17073499 152163.79 8400 0 -76500.244 0 -76500.244 0.010880442 152163.79 8500 0 -76500.244 0 -76500.244 -0.023765491 152163.79 8600 0 -76500.244 0 -76500.244 -0.035800013 152163.79 8700 0 -76500.244 0 -76500.244 0.23747318 152163.77 8800 0 -76500.244 0 -76500.244 -0.024639244 152163.79 8900 0 -76500.244 0 -76500.244 -0.0064819527 152163.79 9000 0 -76500.244 0 -76500.244 -0.0073105407 152163.79 9100 0 -76500.244 0 -76500.244 0.10360629 152163.78 9200 0 -76500.244 0 -76500.244 -0.0057247295 152163.79 9300 0 -76500.244 0 -76500.244 -0.071343034 152163.79 9400 0 -76500.244 0 -76500.244 -0.0076826224 152163.79 9500 0 -76500.244 0 -76500.244 0.0074650537 152163.79 9600 0 -76500.244 0 -76500.244 -0.062396671 152163.79 9700 0 -76500.244 0 -76500.244 0.045668275 152163.78 9800 0 -76500.244 0 -76500.244 -0.04379728 152163.79 9900 0 -76500.244 0 -76500.244 -0.00033705253 152163.79 10000 0 -76500.244 0 -76500.244 -0.016889137 152163.79 10100 0 -76500.244 0 -76500.244 0.0029369126 152163.79 10200 0 -76500.244 0 -76500.244 0.00098715656 152163.79 10300 0 -76500.244 0 -76500.244 0.0044196898 152163.79 10400 0 -76500.244 0 -76500.244 -0.010694292 152163.79 10500 0 -76500.244 0 -76500.244 0.0024984803 152163.79 10600 0 -76500.244 0 -76500.244 -0.20562257 152163.8 10700 0 -76500.244 0 -76500.244 -0.001466659 152163.79 10800 0 -76500.244 0 -76500.244 -0.0027415876 152163.79 10900 0 -76500.244 0 -76500.244 -0.0011797387 152163.79 10940 0 -76500.244 0 -76500.244 0.017710713 152163.79 Loop time of 125.466 on 32 procs for 8249 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.0451018 -76500.2435514 -76500.2435514 Force two-norm initial, final = 342.738 0.00347645 Force max component initial, final = 326.296 0.00305036 Final line search alpha, max atom move = 0.000798493 2.43569e-06 Iterations, force evaluations = 8249 24892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.977 | 90.091 | 98.225 | 94.5 | 71.81 Neigh | 5.3653 | 11.849 | 14.07 | 86.0 | 9.44 Comm | 8.2296 | 17.024 | 38.869 | 260.7 | 13.57 Output | 0.0081282 | 0.0083092 | 0.0089159 | 0.1 | 0.01 Modify | 0.036833 | 0.060115 | 0.088969 | 6.6 | 0.05 Other | | 6.434 | | | 5.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 6546 Dangerous builds = 4887 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10940 0 -76500.244 0 -76500.244 0.017710713 152163.79 11000 0 -76500.244 0 -76500.244 0.0027328779 152163.79 11097 0 -76500.244 0 -76500.244 0.074082212 152163.78 Loop time of 2.21949 on 32 procs for 157 steps with 8640 atoms 74.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2435514 -76500.2435514 -76500.2435514 Force two-norm initial, final = 0.00347565 0.0177807 Force max component initial, final = 0.00304859 0.0141802 Final line search alpha, max atom move = 7.88192e-05 1.11767e-06 Iterations, force evaluations = 157 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.5252 | 1.683 | 13.8 | 68.72 Neigh | 0.059372 | 0.13062 | 0.15511 | 9.0 | 5.89 Comm | 0.12846 | 0.2837 | 0.65039 | 33.7 | 12.78 Output | 9.1076e-05 | 9.9547e-05 | 0.00010705 | 0.0 | 0.00 Modify | 0.00061035 | 0.0010071 | 0.0015221 | 0.9 | 0.05 Other | | 0.2789 | | | 12.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 72 Dangerous builds = 46 print "GAMMA: $a $b ${ener}" GAMMA: 2 18 -76500.2435513866 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 19*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 1.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-19y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76200.871 0 -76200.871 3825.9599 100 0 -76492.98 0 -76492.98 -4088.2041 200 0 -76499.013 0 -76499.013 -3540.1754 300 0 -76499.826 0 -76499.826 -1782.3339 400 0 -76499.97 0 -76499.97 -1182.3332 500 0 -76499.995 0 -76499.995 -1073.1067 600 0 -76500.118 0 -76500.118 -79.607335 700 0 -76500.131 0 -76500.131 513.77013 800 0 -76500.146 0 -76500.146 648.03212 900 0 -76500.148 0 -76500.148 662.54831 1000 0 -76500.149 0 -76500.149 670.92114 1100 0 -76500.149 0 -76500.149 677.25383 1200 0 -76500.149 0 -76500.149 754.58582 1300 0 -76500.149 0 -76500.149 756.94388 1400 0 -76500.149 0 -76500.149 767.14911 1500 0 -76500.149 0 -76500.149 768.46615 1600 0 -76500.149 0 -76500.149 772.20788 1700 0 -76500.149 0 -76500.149 772.28066 1800 0 -76500.149 0 -76500.149 772.45488 1900 0 -76500.149 0 -76500.149 772.57994 2000 0 -76500.149 0 -76500.149 772.85979 2100 0 -76500.149 0 -76500.149 773.00044 2200 0 -76500.149 0 -76500.149 773.12013 2300 0 -76500.149 0 -76500.149 773.3328 2400 0 -76500.149 0 -76500.149 773.37547 2500 0 -76500.149 0 -76500.149 773.4534 2600 0 -76500.149 0 -76500.149 773.55566 2700 0 -76500.149 0 -76500.149 773.62919 2800 0 -76500.149 0 -76500.149 773.61782 2900 0 -76500.149 0 -76500.149 773.67753 2984 0 -76500.149 0 -76500.149 773.72247 Loop time of 57.3249 on 32 procs for 2984 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76200.870773 -76500.1490067 -76500.1490067 Force two-norm initial, final = 171.331 9.22477e-05 Force max component initial, final = 21.6337 1.37222e-05 Final line search alpha, max atom move = 1 1.37222e-05 Iterations, force evaluations = 2984 13290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.567 | 46.842 | 52.413 | 93.5 | 81.71 Neigh | 0.0016432 | 0.0036699 | 0.004487 | 1.5 | 0.01 Comm | 3.5743 | 8.5243 | 19.98 | 193.5 | 14.87 Output | 0.0028467 | 0.0029156 | 0.0031714 | 0.1 | 0.01 Modify | 0.018424 | 0.033963 | 0.051162 | 5.6 | 0.06 Other | | 1.918 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2606.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.5 ave 39709 max 17801 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089967 Ave neighs/atom = 126.154 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2984 0 -76500.149 0 -76500.149 773.72247 2986 0 -76500.149 0 -76500.149 773.72304 Loop time of 0.0340886 on 32 procs for 2 steps with 8640 atoms 61.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1490067 -76500.1490067 -76500.1490067 Force two-norm initial, final = 9.22477e-05 9.32395e-05 Force max component initial, final = 1.37222e-05 4.12766e-05 Final line search alpha, max atom move = 1 4.12766e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013057 | 0.018229 | 0.020319 | 1.9 | 53.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013957 | 0.0032719 | 0.0079362 | 4.0 | 9.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.3717e-05 | 2.408e-05 | 0.1 | 0.04 Other | | 0.01257 | | | 36.89 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39748 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2986 0 -76500.149 0 -76500.149 773.72304 152119.73 3000 0 -76500.342 0 -76500.342 -48.838912 152164.91 3100 0 -76500.344 0 -76500.344 3.4140682 152162.83 3200 0 -76500.345 0 -76500.345 -2.9217103 152163.11 3300 0 -76500.345 0 -76500.345 0.047391558 152162.98 3400 0 -76500.345 0 -76500.345 1.5994828 152162.93 3500 0 -76500.345 0 -76500.345 -0.06670631 152163.11 3600 0 -76500.345 0 -76500.345 0.55492756 152163.03 3700 0 -76500.345 0 -76500.345 -0.34416385 152163.07 3800 0 -76500.345 0 -76500.345 0.076141442 152163.11 3900 0 -76500.345 0 -76500.345 0.054754113 152163.09 4000 0 -76500.345 0 -76500.345 -1.0622914 152163.15 4100 0 -76500.345 0 -76500.345 -16.80939 152164.14 4200 0 -76500.345 0 -76500.345 0.03059591 152163.18 4300 0 -76500.345 0 -76500.345 0.0056015953 152163.22 4400 0 -76500.345 0 -76500.345 -0.072856495 152163.23 4500 0 -76500.345 0 -76500.345 -0.062839179 152163.23 4600 0 -76500.345 0 -76500.345 0.036785039 152163.23 4700 0 -76500.345 0 -76500.345 -0.0093952733 152163.35 4800 0 -76500.345 0 -76500.345 -0.15432767 152163.38 4900 0 -76500.345 0 -76500.345 0.72993643 152163.33 5000 0 -76500.345 0 -76500.345 0.26746886 152163.35 5100 0 -76500.345 0 -76500.345 -0.10228572 152163.52 5200 0 -76500.345 0 -76500.345 -0.026429207 152163.52 5300 0 -76500.345 0 -76500.345 0.060753877 152163.51 5400 0 -76500.345 0 -76500.345 0.28642405 152163.51 5500 0 -76500.345 0 -76500.345 -0.14240772 152163.53 5600 0 -76500.345 0 -76500.345 -0.060600729 152163.52 5700 0 -76500.345 0 -76500.345 -1.2524298 152163.59 5800 0 -76500.345 0 -76500.345 -0.49078203 152163.55 5900 0 -76500.345 0 -76500.345 -0.2177817 152163.53 6000 0 -76500.345 0 -76500.345 -0.25291178 152163.53 6100 0 -76500.345 0 -76500.345 -0.094698253 152163.53 6200 0 -76500.345 0 -76500.345 -0.46754672 152163.54 6300 0 -76500.345 0 -76500.345 -0.13949363 152163.53 6400 0 -76500.345 0 -76500.345 -0.1268029 152163.53 6500 0 -76500.345 0 -76500.345 -0.3808389 152163.54 6600 0 -76500.345 0 -76500.345 -0.00069461868 152163.52 6700 0 -76500.345 0 -76500.345 1.7479983 152163.45 6800 0 -76500.345 0 -76500.345 0.62823106 152163.51 6900 0 -76500.345 0 -76500.345 -0.050742869 152163.55 7000 0 -76500.345 0 -76500.345 1.6761852 152163.46 7100 0 -76500.345 0 -76500.345 0.060122466 152163.55 7200 0 -76500.345 0 -76500.345 0.016314084 152163.55 7300 0 -76500.345 0 -76500.345 -0.45187762 152163.58 7400 0 -76500.345 0 -76500.345 0.005941581 152163.55 7500 0 -76500.345 0 -76500.345 -0.2015207 152163.56 7600 0 -76500.345 0 -76500.345 -0.019628148 152163.55 7700 0 -76500.345 0 -76500.345 0.14845636 152163.54 7800 0 -76500.345 0 -76500.345 -0.01835175 152163.55 7900 0 -76500.345 0 -76500.345 -0.021785271 152163.55 8000 0 -76500.345 0 -76500.345 -0.032332419 152163.56 8100 0 -76500.345 0 -76500.345 0.0030587419 152163.55 8200 0 -76500.345 0 -76500.345 -0.18054952 152163.56 8300 0 -76500.345 0 -76500.345 -0.00083003975 152163.55 8400 0 -76500.345 0 -76500.345 0.21565606 152163.54 8500 0 -76500.345 0 -76500.345 0.019241987 152163.55 8600 0 -76500.345 0 -76500.345 0.049071815 152163.55 8700 0 -76500.345 0 -76500.345 -0.0045614304 152163.56 8800 0 -76500.345 0 -76500.345 -0.0013102081 152163.56 8900 0 -76500.345 0 -76500.345 -0.075815663 152163.56 9000 0 -76500.345 0 -76500.345 0.27357184 152163.54 9100 0 -76500.345 0 -76500.345 -0.16220639 152163.56 9200 0 -76500.345 0 -76500.345 0.010481519 152163.55 9300 0 -76500.345 0 -76500.345 0.019667877 152163.55 9400 0 -76500.345 0 -76500.345 0.2577489 152163.54 9500 0 -76500.345 0 -76500.345 0.23673147 152163.54 9600 0 -76500.345 0 -76500.345 0.0052396008 152163.56 9700 0 -76500.345 0 -76500.345 -1.0499533 152163.61 9800 0 -76500.345 0 -76500.345 -0.019244159 152163.56 9900 0 -76500.345 0 -76500.345 0.046693905 152163.56 10000 0 -76500.345 0 -76500.345 0.14917334 152163.55 10100 0 -76500.345 0 -76500.345 0.039342422 152163.56 10200 0 -76500.345 0 -76500.345 -0.01259357 152163.56 10300 0 -76500.345 0 -76500.345 -0.025197364 152163.56 10400 0 -76500.345 0 -76500.345 -0.011244292 152163.56 10500 0 -76500.345 0 -76500.345 0.043362174 152163.56 10600 0 -76500.345 0 -76500.345 -0.022683467 152163.56 10700 0 -76500.345 0 -76500.345 0.0062626226 152163.56 10800 0 -76500.345 0 -76500.345 -0.084718916 152163.57 10900 0 -76500.345 0 -76500.345 0.14612308 152163.55 11000 0 -76500.345 0 -76500.345 0.019416924 152163.56 11100 0 -76500.345 0 -76500.345 0.059185509 152163.56 11200 0 -76500.345 0 -76500.345 0.011172123 152163.56 11300 0 -76500.345 0 -76500.345 0.098932387 152163.56 11400 0 -76500.345 0 -76500.345 -0.0076465302 152163.56 11500 0 -76500.345 0 -76500.345 0.033899631 152163.56 11600 0 -76500.345 0 -76500.345 0.0075837041 152163.56 11700 0 -76500.345 0 -76500.345 -0.0006007829 152163.56 11800 0 -76500.345 0 -76500.345 -0.32289324 152163.58 11900 0 -76500.345 0 -76500.345 -0.086135897 152163.57 12000 0 -76500.345 0 -76500.345 0.064157911 152163.56 12100 0 -76500.345 0 -76500.345 -0.27229641 152163.58 12200 0 -76500.345 0 -76500.345 0.00033200494 152163.56 12300 0 -76500.345 0 -76500.345 0.0064241718 152163.56 12400 0 -76500.345 0 -76500.345 -0.017040846 152163.56 12500 0 -76500.345 0 -76500.345 0.048009124 152163.56 12600 0 -76500.345 0 -76500.345 -0.003522931 152163.56 12700 0 -76500.345 0 -76500.345 0.00011584172 152163.56 12800 0 -76500.345 0 -76500.345 -0.48759019 152163.59 12900 0 -76500.345 0 -76500.345 0.013038043 152163.56 13000 0 -76500.345 0 -76500.345 0.057127123 152163.56 13100 0 -76500.345 0 -76500.345 0.019019425 152163.57 13200 0 -76500.345 0 -76500.345 0.0043318848 152163.57 13300 0 -76500.345 0 -76500.345 -0.0021086379 152163.57 13400 0 -76500.345 0 -76500.345 0.065316077 152163.57 13500 0 -76500.345 0 -76500.345 0.017827939 152163.57 13600 0 -76500.345 0 -76500.345 -0.008836644 152163.57 13700 0 -76500.345 0 -76500.345 0.0067908174 152163.57 13800 0 -76500.345 0 -76500.345 -0.032956554 152163.57 13900 0 -76500.345 0 -76500.345 -0.011486745 152163.57 14000 0 -76500.345 0 -76500.345 -0.025386863 152163.57 14100 0 -76500.345 0 -76500.345 0.00021967365 152163.57 14200 0 -76500.345 0 -76500.345 -0.0051049413 152163.57 14300 0 -76500.345 0 -76500.345 0.28744882 152163.55 14400 0 -76500.345 0 -76500.345 0.10332246 152163.56 14500 0 -76500.345 0 -76500.345 -0.019192246 152163.57 14600 0 -76500.345 0 -76500.345 -0.0094395117 152163.57 14700 0 -76500.345 0 -76500.345 -0.043348363 152163.57 14800 0 -76500.345 0 -76500.345 -0.0025765367 152163.57 14900 0 -76500.345 0 -76500.345 -0.30460404 152163.59 15000 0 -76500.345 0 -76500.345 -0.0022990382 152163.57 15100 0 -76500.345 0 -76500.345 0.019907065 152163.57 15200 0 -76500.345 0 -76500.345 0.0049179616 152163.57 15300 0 -76500.345 0 -76500.345 -0.2244618 152163.58 15400 0 -76500.345 0 -76500.345 -0.033849093 152163.57 15500 0 -76500.345 0 -76500.345 0.17260926 152163.56 15600 0 -76500.345 0 -76500.345 0.014284814 152163.57 15700 0 -76500.345 0 -76500.345 -0.059073572 152163.57 15800 0 -76500.345 0 -76500.345 0.006795876 152163.57 15900 0 -76500.345 0 -76500.345 0.053500278 152163.57 16000 0 -76500.345 0 -76500.345 -0.0089188913 152163.57 16100 0 -76500.345 0 -76500.345 0.038448088 152163.57 16200 0 -76500.345 0 -76500.345 -0.008226891 152163.57 16300 0 -76500.345 0 -76500.345 -0.0010958169 152163.57 16400 0 -76500.345 0 -76500.345 8.7436138e-05 152163.57 16500 0 -76500.345 0 -76500.345 0.038400429 152163.57 16600 0 -76500.345 0 -76500.345 -0.0037866696 152163.57 16700 0 -76500.345 0 -76500.345 0.0059447973 152163.57 16800 0 -76500.345 0 -76500.345 0.0066387871 152163.57 16900 0 -76500.345 0 -76500.345 -0.1900693 152163.58 17000 0 -76500.345 0 -76500.345 0.0051951661 152163.57 17100 0 -76500.345 0 -76500.345 -0.018813927 152163.57 17200 0 -76500.345 0 -76500.345 0.080013685 152163.56 17300 0 -76500.345 0 -76500.345 -0.0064416156 152163.57 17400 0 -76500.345 0 -76500.345 0.056362986 152163.56 17500 0 -76500.345 0 -76500.345 0.058874987 152163.56 17600 0 -76500.345 0 -76500.345 0.021173593 152163.57 17700 0 -76500.345 0 -76500.345 -0.0025554233 152163.57 17800 0 -76500.345 0 -76500.345 0.021126762 152163.57 17900 0 -76500.345 0 -76500.345 -0.062132704 152163.57 18000 0 -76500.345 0 -76500.345 0.015511087 152163.57 18100 0 -76500.345 0 -76500.345 0.0060522432 152163.57 18200 0 -76500.345 0 -76500.345 0.0036943776 152163.57 18300 0 -76500.345 0 -76500.345 0.0052914059 152163.57 18400 0 -76500.345 0 -76500.345 0.010981139 152163.57 18500 0 -76500.345 0 -76500.345 -0.035386175 152163.57 18600 0 -76500.345 0 -76500.345 -0.15802848 152163.58 18700 0 -76500.345 0 -76500.345 -0.054115547 152163.57 18800 0 -76500.345 0 -76500.345 -0.031252728 152163.57 18900 0 -76500.345 0 -76500.345 -0.0016132283 152163.57 19000 0 -76500.345 0 -76500.345 -0.0007998258 152163.57 19100 0 -76500.345 0 -76500.345 -0.0014218998 152163.57 19200 0 -76500.345 0 -76500.345 -0.010438219 152163.57 19300 0 -76500.345 0 -76500.345 -0.024766541 152163.57 19400 0 -76500.345 0 -76500.345 -0.015163429 152163.57 19500 0 -76500.345 0 -76500.345 0.58448633 152163.54 19600 0 -76500.345 0 -76500.345 -0.1484833 152163.58 19700 0 -76500.345 0 -76500.345 0.0041777651 152163.57 19800 0 -76500.345 0 -76500.345 0.0074796075 152163.57 19900 0 -76500.345 0 -76500.345 -0.0024190595 152163.57 20000 0 -76500.345 0 -76500.345 -0.001515676 152163.57 20100 0 -76500.345 0 -76500.345 -0.046858031 152163.57 20200 0 -76500.345 0 -76500.345 -0.044535687 152163.57 20300 0 -76500.345 0 -76500.345 -0.10827502 152163.57 20400 0 -76500.345 0 -76500.345 0.0020737415 152163.57 20500 0 -76500.345 0 -76500.345 9.6910372e-05 152163.57 20600 0 -76500.345 0 -76500.345 -0.036616804 152163.57 20700 0 -76500.345 0 -76500.345 -0.02923956 152163.57 20800 0 -76500.345 0 -76500.345 -0.012566401 152163.57 20900 0 -76500.345 0 -76500.345 -0.0055135146 152163.57 21000 0 -76500.345 0 -76500.345 0.014367904 152163.57 21100 0 -76500.345 0 -76500.345 -0.079622852 152163.57 21200 0 -76500.345 0 -76500.345 -0.15235388 152163.58 21300 0 -76500.345 0 -76500.345 0.0040163942 152163.57 21400 0 -76500.345 0 -76500.345 -0.00010599269 152163.57 21500 0 -76500.345 0 -76500.345 0.022582004 152163.57 21600 0 -76500.345 0 -76500.345 0.0050921803 152163.57 21700 0 -76500.345 0 -76500.345 -0.0018386824 152163.57 21800 0 -76500.345 0 -76500.345 -0.03110389 152163.57 21900 0 -76500.345 0 -76500.345 -0.010924682 152163.57 22000 0 -76500.345 0 -76500.345 0.038730238 152163.57 22100 0 -76500.345 0 -76500.345 0.014738574 152163.57 22200 0 -76500.345 0 -76500.345 0.00023799521 152163.57 22300 0 -76500.345 0 -76500.345 0.005537448 152163.57 22400 0 -76500.345 0 -76500.345 -0.0017598938 152163.57 22500 0 -76500.345 0 -76500.345 -0.018152666 152163.57 22600 0 -76500.345 0 -76500.345 -0.0015939627 152163.57 22700 0 -76500.345 0 -76500.345 0.037270452 152163.57 22800 0 -76500.345 0 -76500.345 -0.013154204 152163.57 22900 0 -76500.345 0 -76500.345 0.024054215 152163.57 23000 0 -76500.345 0 -76500.345 -0.0095354152 152163.57 23100 0 -76500.345 0 -76500.345 0.06596887 152163.56 23200 0 -76500.345 0 -76500.345 0.0088721654 152163.57 23300 0 -76500.345 0 -76500.345 -0.0010062574 152163.57 23400 0 -76500.345 0 -76500.345 -0.058894801 152163.57 23500 0 -76500.345 0 -76500.345 -0.025746338 152163.57 23600 0 -76500.345 0 -76500.345 -0.0022888714 152163.57 23700 0 -76500.345 0 -76500.345 0.001532968 152163.57 23800 0 -76500.345 0 -76500.345 -0.018450173 152163.57 23900 0 -76500.345 0 -76500.345 0.0095722628 152163.57 24000 0 -76500.345 0 -76500.345 0.0069625397 152163.57 24100 0 -76500.345 0 -76500.345 0.13125326 152163.56 24200 0 -76500.345 0 -76500.345 -0.0012982157 152163.57 24300 0 -76500.345 0 -76500.345 -0.0024088095 152163.57 24400 0 -76500.345 0 -76500.345 0.00044033296 152163.57 24500 0 -76500.345 0 -76500.345 -0.099268964 152163.57 24600 0 -76500.345 0 -76500.345 -0.00036927418 152163.57 24700 0 -76500.345 0 -76500.345 -0.091325501 152163.57 24800 0 -76500.345 0 -76500.345 -0.0048105778 152163.57 24900 0 -76500.345 0 -76500.345 0.043030775 152163.57 25000 0 -76500.345 0 -76500.345 0.058031912 152163.56 25100 0 -76500.345 0 -76500.345 -0.0045780301 152163.57 25200 0 -76500.345 0 -76500.345 0.0004136795 152163.57 25300 0 -76500.345 0 -76500.345 0.017602117 152163.57 25400 0 -76500.345 0 -76500.345 0.048581225 152163.57 25500 0 -76500.345 0 -76500.345 0.0012107081 152163.57 25600 0 -76500.345 0 -76500.345 0.026626744 152163.57 25700 0 -76500.345 0 -76500.345 0.0099527799 152163.57 25800 0 -76500.345 0 -76500.345 0.021101964 152163.57 25900 0 -76500.345 0 -76500.345 -0.0056997081 152163.57 25988 0 -76500.345 0 -76500.345 0.00024671774 152163.57 Loop time of 307.723 on 32 procs for 23002 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1490067 -76500.3452732 -76500.3452732 Force two-norm initial, final = 340.943 9.68186e-05 Force max component initial, final = 324.618 3.17762e-05 Final line search alpha, max atom move = 1 3.17762e-05 Iterations, force evaluations = 23002 62053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.49 | 223.68 | 244.37 | 155.6 | 72.69 Neigh | 11.711 | 25.868 | 30.72 | 127.0 | 8.41 Comm | 20.033 | 42.094 | 96.497 | 412.8 | 13.68 Output | 0.022437 | 0.022755 | 0.024569 | 0.2 | 0.01 Modify | 0.09357 | 0.15349 | 0.23299 | 10.7 | 0.05 Other | | 15.91 | | | 5.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 14292 Dangerous builds = 10128 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25988 0 -76500.345 0 -76500.345 0.00024671774 152163.57 26000 0 -76500.345 0 -76500.345 0.01347565 152163.57 26100 0 -76500.345 0 -76500.345 -0.0057519728 152163.57 26200 0 -76500.345 0 -76500.345 0.00065177093 152163.57 26300 0 -76500.345 0 -76500.345 -0.00861363 152163.57 26346 0 -76500.345 0 -76500.345 7.6063994e-05 152163.57 Loop time of 4.41585 on 32 procs for 358 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3452732 -76500.3452732 -76500.3452732 Force two-norm initial, final = 9.6817e-05 9.5247e-05 Force max component initial, final = 3.17578e-05 2.48028e-05 Final line search alpha, max atom move = 1 2.48028e-05 Iterations, force evaluations = 358 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5455 | 3.3163 | 3.6552 | 20.9 | 75.10 Neigh | 0.11464 | 0.25317 | 0.30077 | 12.6 | 5.73 Comm | 0.266 | 0.60554 | 1.415 | 51.5 | 13.71 Output | 0.00038075 | 0.00039492 | 0.0004282 | 0.0 | 0.01 Modify | 0.001359 | 0.0024428 | 0.0039027 | 1.6 | 0.06 Other | | 0.238 | | | 5.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 140 Dangerous builds = 93 print "GAMMA: $a $b ${ener}" GAMMA: 2 19 -76500.3452732335 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 20*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-20y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76190.519 0 -76190.519 3915.6508 100 0 -76493.453 0 -76493.453 -4192.5802 200 0 -76499.138 0 -76499.138 -3722.5716 300 0 -76499.386 0 -76499.386 -3237.5231 400 0 -76499.65 0 -76499.65 -2612.2178 500 0 -76499.871 0 -76499.871 -1951.8008 600 0 -76500.065 0 -76500.065 -1091.7129 700 0 -76500.09 0 -76500.09 -965.07018 800 0 -76500.152 0 -76500.152 -490.75063 900 0 -76500.171 0 -76500.171 -298.17196 1000 0 -76500.205 0 -76500.205 510.3897 1100 0 -76500.208 0 -76500.208 535.00803 1200 0 -76500.209 0 -76500.209 587.89958 1300 0 -76500.21 0 -76500.21 611.99251 1400 0 -76500.21 0 -76500.21 632.3929 1500 0 -76500.21 0 -76500.21 687.35996 1600 0 -76500.21 0 -76500.21 693.81231 1700 0 -76500.211 0 -76500.211 707.44109 1800 0 -76500.211 0 -76500.211 711.64848 1900 0 -76500.211 0 -76500.211 723.76479 2000 0 -76500.211 0 -76500.211 768.69033 2100 0 -76500.211 0 -76500.211 768.55397 2200 0 -76500.211 0 -76500.211 768.30013 2300 0 -76500.211 0 -76500.211 765.83607 2400 0 -76500.211 0 -76500.211 766.00824 2500 0 -76500.211 0 -76500.211 766.15706 2600 0 -76500.211 0 -76500.211 766.34424 2654 0 -76500.211 0 -76500.211 766.38198 Loop time of 55.1198 on 32 procs for 2654 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76190.5190183 -76500.2106793 -76500.2106793 Force two-norm initial, final = 176.187 9.68668e-05 Force max component initial, final = 22.6187 1.29083e-05 Final line search alpha, max atom move = 1 1.29083e-05 Iterations, force evaluations = 2654 12767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.294 | 45.01 | 50.424 | 91.6 | 81.66 Neigh | 0.0016427 | 0.0036733 | 0.0045021 | 1.5 | 0.01 Comm | 3.4297 | 8.2092 | 19.166 | 188.7 | 14.89 Output | 0.0024598 | 0.002555 | 0.0027485 | 0.1 | 0.00 Modify | 0.01791 | 0.030163 | 0.044981 | 4.9 | 0.05 Other | | 1.864 | | | 3.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2606.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.3 ave 39698 max 17801 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090153 Ave neighs/atom = 126.175 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2654 0 -76500.211 0 -76500.211 766.38198 2700 0 -76500.211 0 -76500.211 766.40194 2789 0 -76500.211 0 -76500.211 766.45571 Loop time of 1.26996 on 32 procs for 135 steps with 8640 atoms 77.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2106793 -76500.2106795 -76500.2106795 Force two-norm initial, final = 9.68668e-05 9.20772e-05 Force max component initial, final = 1.29083e-05 3.38271e-05 Final line search alpha, max atom move = 1 3.38271e-05 Iterations, force evaluations = 135 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72095 | 0.99863 | 1.1103 | 13.4 | 78.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07882 | 0.17818 | 0.4227 | 28.5 | 14.03 Output | 8.4877e-05 | 9.5762e-05 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043583 | 0.00070511 | 0.0011547 | 0.8 | 0.06 Other | | 0.09235 | | | 7.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2789 0 -76500.211 0 -76500.211 766.45571 152119.73 2800 0 -76500.401 0 -76500.401 0.49554302 152162.46 2900 0 -76500.404 0 -76500.404 -3.5142933 152162.69 3000 0 -76500.404 0 -76500.404 -0.76726818 152162.56 3100 0 -76500.404 0 -76500.404 -0.18123821 152162.53 3200 0 -76500.404 0 -76500.404 -1.9436151 152162.66 3300 0 -76500.404 0 -76500.404 0.22877828 152162.57 3400 0 -76500.404 0 -76500.404 0.18480293 152162.58 3500 0 -76500.404 0 -76500.404 0.22300766 152162.6 3600 0 -76500.404 0 -76500.404 2.0189298 152162.53 3700 0 -76500.404 0 -76500.404 -0.36458676 152162.67 3800 0 -76500.404 0 -76500.404 -0.15654978 152162.7 3900 0 -76500.404 0 -76500.404 0.050314984 152162.7 4000 0 -76500.404 0 -76500.404 0.10371084 152162.72 4100 0 -76500.404 0 -76500.404 -0.045638149 152162.78 4200 0 -76500.404 0 -76500.404 -0.17542723 152162.81 4300 0 -76500.404 0 -76500.404 -0.62492319 152162.84 4400 0 -76500.404 0 -76500.404 -0.3240658 152162.82 4500 0 -76500.404 0 -76500.404 -0.11928454 152162.87 4600 0 -76500.404 0 -76500.404 0.31952093 152162.84 4700 0 -76500.404 0 -76500.404 -0.71033506 152163.09 4800 0 -76500.404 0 -76500.404 -0.023883082 152163.05 4900 0 -76500.404 0 -76500.404 -0.26680043 152163.07 5000 0 -76500.404 0 -76500.404 0.30704838 152163.04 5100 0 -76500.404 0 -76500.404 0.0097295316 152163.06 5200 0 -76500.404 0 -76500.404 -0.31845903 152163.12 5300 0 -76500.404 0 -76500.404 -0.0069615899 152163.1 5400 0 -76500.404 0 -76500.404 -1.8514922 152163.2 5500 0 -76500.404 0 -76500.404 -1.1536585 152163.16 5600 0 -76500.404 0 -76500.404 -0.10314098 152163.1 5700 0 -76500.404 0 -76500.404 -0.031170225 152163.1 5800 0 -76500.404 0 -76500.404 0.036249256 152163.1 5900 0 -76500.404 0 -76500.404 0.26025822 152163.09 6000 0 -76500.404 0 -76500.404 -0.17087847 152163.12 6100 0 -76500.404 0 -76500.404 -0.014065604 152163.1 6200 0 -76500.404 0 -76500.404 -2.6715074 152163.25 6300 0 -76500.404 0 -76500.404 0.52326026 152163.08 6400 0 -76500.404 0 -76500.404 0.20537458 152163.09 6500 0 -76500.404 0 -76500.404 0.53886867 152163.07 6600 0 -76500.404 0 -76500.404 0.81796818 152163.06 6700 0 -76500.404 0 -76500.404 0.15364141 152163.1 6800 0 -76500.404 0 -76500.404 0.097155419 152163.1 6900 0 -76500.404 0 -76500.404 -0.010995631 152163.11 7000 0 -76500.404 0 -76500.404 0.10137093 152163.1 7100 0 -76500.404 0 -76500.404 0.61212618 152163.07 7200 0 -76500.404 0 -76500.404 0.00039736746 152163.17 7300 0 -76500.404 0 -76500.404 0.017946871 152163.17 7400 0 -76500.404 0 -76500.404 0.20386825 152163.16 7500 0 -76500.404 0 -76500.404 -0.018921535 152163.17 7600 0 -76500.404 0 -76500.404 0.019379182 152163.17 7695 0 -76500.404 0 -76500.404 -0.02761947 152163.16 Loop time of 80.2382 on 32 procs for 4906 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2106795 -76500.4044523 -76500.4044523 Force two-norm initial, final = 338.759 0.0118772 Force max component initial, final = 322.38 0.00714601 Final line search alpha, max atom move = 0.000137844 9.85032e-07 Iterations, force evaluations = 4906 16221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.192 | 58.367 | 63.741 | 78.5 | 72.74 Neigh | 3.1324 | 6.9123 | 8.2116 | 65.6 | 8.61 Comm | 4.9978 | 10.867 | 25.22 | 213.2 | 13.54 Output | 0.0050006 | 0.005081 | 0.0054157 | 0.1 | 0.01 Modify | 0.023738 | 0.042574 | 0.068697 | 6.4 | 0.05 Other | | 4.045 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 3820 Dangerous builds = 2821 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7695 0 -76500.404 0 -76500.404 -0.02761947 152163.16 7700 0 -76500.404 0 -76500.404 -0.035681379 152163.16 7800 0 -76500.404 0 -76500.404 0.0067879821 152163.16 7824 0 -76500.404 0 -76500.404 -0.053450203 152163.16 Loop time of 2.35379 on 32 procs for 129 steps with 8640 atoms 71.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4044523 -76500.4044523 -76500.4044523 Force two-norm initial, final = 0.0118788 0.049937 Force max component initial, final = 0.00714489 0.0448578 Final line search alpha, max atom move = 2.46827e-05 1.10721e-06 Iterations, force evaluations = 129 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.5792 | 1.7473 | 14.0 | 67.09 Neigh | 0.062371 | 0.13755 | 0.16349 | 9.2 | 5.84 Comm | 0.12747 | 0.30183 | 0.6721 | 34.6 | 12.82 Output | 0.00018311 | 0.0001927 | 0.00020885 | 0.0 | 0.01 Modify | 0.00060081 | 0.0011069 | 0.0017128 | 1.0 | 0.05 Other | | 0.3339 | | | 14.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 76 Dangerous builds = 52 print "GAMMA: $a $b ${ener}" GAMMA: 2 20 -76500.4044523142 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 21*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-21y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76183.306 0 -76183.306 3955.6944 100 0 -76493.774 0 -76493.774 -4309.2094 200 0 -76499.169 0 -76499.169 -3720.6525 300 0 -76499.577 0 -76499.577 -2908.5113 400 0 -76499.759 0 -76499.759 -2440.3925 500 0 -76500.005 0 -76500.005 -1581.7585 600 0 -76500.121 0 -76500.121 -970.42239 700 0 -76500.151 0 -76500.151 -755.82452 800 0 -76500.164 0 -76500.164 -666.70446 900 0 -76500.174 0 -76500.174 -586.8986 1000 0 -76500.238 0 -76500.238 521.5892 1100 0 -76500.241 0 -76500.241 733.07142 1200 0 -76500.241 0 -76500.241 766.75598 1300 0 -76500.241 0 -76500.241 764.27216 1388 0 -76500.241 0 -76500.241 762.50644 Loop time of 20.4832 on 32 procs for 1388 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76183.3063554 -76500.2410859 -76500.2410859 Force two-norm initial, final = 179.429 9.72527e-05 Force max component initial, final = 23.2772 2.0168e-05 Final line search alpha, max atom move = 1 2.0168e-05 Iterations, force evaluations = 1388 4781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.057 | 16.79 | 18.671 | 55.8 | 81.97 Neigh | 0.00082302 | 0.0019573 | 0.0024579 | 1.2 | 0.01 Comm | 1.2976 | 3.0287 | 7.0896 | 118.3 | 14.79 Output | 0.001219 | 0.001261 | 0.0013471 | 0.1 | 0.01 Modify | 0.0071154 | 0.01459 | 0.022142 | 4.3 | 0.07 Other | | 0.6466 | | | 3.16 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34049.2 ave 40180 max 17802 min Histogram: 4 2 0 2 0 0 0 0 8 16 Total # of neighbors = 1089576 Ave neighs/atom = 126.108 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1388 0 -76500.241 0 -76500.241 762.50644 1389 0 -76500.241 0 -76500.241 762.50657 Loop time of 0.0262203 on 32 procs for 1 steps with 8640 atoms 52.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2410859 -76500.2410859 -76500.2410859 Force two-norm initial, final = 9.72527e-05 5.80817e-05 Force max component initial, final = 2.0168e-05 1.15534e-05 Final line search alpha, max atom move = 1 1.15534e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079801 | 0.011202 | 0.012463 | 1.5 | 42.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082183 | 0.0019865 | 0.0049257 | 3.2 | 7.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.9796e-06 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01302 | | | 49.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39752 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1389 0 -76500.241 0 -76500.241 762.50657 152119.73 1400 0 -76500.431 0 -76500.431 -6.3646144 152162.3 1500 0 -76500.432 0 -76500.432 0.19606458 152162.19 1600 0 -76500.432 0 -76500.432 2.8732996 152162.07 1700 0 -76500.432 0 -76500.432 -0.21774984 152162.29 1800 0 -76500.432 0 -76500.432 -0.47707157 152162.36 1900 0 -76500.432 0 -76500.432 -0.02356877 152162.37 2000 0 -76500.432 0 -76500.432 0.29592992 152162.5 2100 0 -76500.432 0 -76500.432 -0.13086605 152162.56 2200 0 -76500.432 0 -76500.432 0.034190642 152162.58 2300 0 -76500.432 0 -76500.432 -0.056613093 152162.63 2400 0 -76500.432 0 -76500.432 0.10361001 152162.62 2500 0 -76500.432 0 -76500.432 0.39486181 152162.7 2600 0 -76500.432 0 -76500.432 -0.20699937 152162.91 2700 0 -76500.432 0 -76500.432 0.1104067 152162.94 2800 0 -76500.432 0 -76500.432 0.12358617 152162.93 2900 0 -76500.432 0 -76500.432 0.22442641 152162.92 3000 0 -76500.432 0 -76500.432 0.18790543 152162.87 3100 0 -76500.432 0 -76500.432 -0.1252474 152162.89 3200 0 -76500.432 0 -76500.432 0.28789415 152162.9 3300 0 -76500.432 0 -76500.432 0.21190476 152162.88 3400 0 -76500.432 0 -76500.432 0.17425508 152162.85 3500 0 -76500.432 0 -76500.432 0.0097153008 152162.82 3600 0 -76500.432 0 -76500.432 0.066785979 152162.81 3700 0 -76500.432 0 -76500.432 -0.055870148 152162.83 3800 0 -76500.432 0 -76500.432 0.076178274 152162.85 3900 0 -76500.432 0 -76500.432 -0.056174069 152162.86 4000 0 -76500.432 0 -76500.432 0.0039479355 152162.87 4100 0 -76500.432 0 -76500.432 -0.036350102 152162.86 4200 0 -76500.432 0 -76500.432 -0.024004831 152162.85 4300 0 -76500.432 0 -76500.432 0.036877192 152162.84 4400 0 -76500.432 0 -76500.432 0.095430068 152162.83 4500 0 -76500.432 0 -76500.432 0.099440061 152162.82 4600 0 -76500.432 0 -76500.432 0.1195835 152162.82 4700 0 -76500.432 0 -76500.432 0.19769382 152162.88 4800 0 -76500.432 0 -76500.432 0.068801091 152162.94 4900 0 -76500.432 0 -76500.432 -0.29129857 152163.01 5000 0 -76500.432 0 -76500.432 0.36084502 152163.01 5100 0 -76500.432 0 -76500.432 0.1162435 152163.02 5200 0 -76500.432 0 -76500.432 -0.03463665 152163.01 5300 0 -76500.432 0 -76500.432 0.02124638 152163.01 5400 0 -76500.432 0 -76500.432 -0.43147738 152162.99 5500 0 -76500.432 0 -76500.432 -0.1557207 152162.96 5600 0 -76500.432 0 -76500.432 -0.012745216 152162.94 5700 0 -76500.432 0 -76500.432 -0.4221877 152162.97 5800 0 -76500.432 0 -76500.432 0.032038521 152162.95 5900 0 -76500.432 0 -76500.432 0.032536589 152162.95 6000 0 -76500.432 0 -76500.432 -0.1337936 152162.95 6100 0 -76500.432 0 -76500.432 0.033664535 152162.92 6200 0 -76500.432 0 -76500.432 0.062940067 152162.91 6300 0 -76500.432 0 -76500.432 0.07848082 152162.9 6400 0 -76500.432 0 -76500.432 0.17462712 152162.9 6500 0 -76500.432 0 -76500.432 0.11338755 152162.9 6600 0 -76500.432 0 -76500.432 -0.054368806 152162.92 6700 0 -76500.432 0 -76500.432 -0.027717221 152162.91 6800 0 -76500.432 0 -76500.432 -0.062593528 152162.91 6900 0 -76500.432 0 -76500.432 0.070182259 152162.91 7000 0 -76500.432 0 -76500.432 -0.17787674 152162.93 7100 0 -76500.432 0 -76500.432 0.016730577 152162.92 7200 0 -76500.432 0 -76500.432 0.0078679787 152162.92 7300 0 -76500.432 0 -76500.432 -0.054547741 152162.92 7400 0 -76500.432 0 -76500.432 -0.060404486 152162.92 7500 0 -76500.432 0 -76500.432 -0.062377115 152162.92 7600 0 -76500.432 0 -76500.432 -0.054341832 152162.92 7700 0 -76500.432 0 -76500.432 -0.051547594 152162.92 7800 0 -76500.432 0 -76500.432 0.13651147 152162.92 7900 0 -76500.432 0 -76500.432 -0.03677585 152162.92 8000 0 -76500.432 0 -76500.432 0.0032739893 152162.92 8100 0 -76500.432 0 -76500.432 -0.021470224 152162.92 8200 0 -76500.432 0 -76500.432 -0.0035734928 152162.92 8300 0 -76500.432 0 -76500.432 0.055169581 152162.92 8400 0 -76500.432 0 -76500.432 -0.00098944297 152162.92 8500 0 -76500.432 0 -76500.432 -0.002115018 152162.92 8600 0 -76500.432 0 -76500.432 0.046388826 152162.91 8700 0 -76500.432 0 -76500.432 -0.085701353 152162.9 8800 0 -76500.432 0 -76500.432 0.036798532 152162.88 8900 0 -76500.432 0 -76500.432 -0.027203157 152162.89 9000 0 -76500.432 0 -76500.432 0.006221935 152162.88 9100 0 -76500.432 0 -76500.432 0.002939269 152162.88 9200 0 -76500.432 0 -76500.432 0.011280812 152162.88 9300 0 -76500.432 0 -76500.432 -0.013342762 152162.88 9400 0 -76500.432 0 -76500.432 -0.012483373 152162.88 9500 0 -76500.432 0 -76500.432 0.039328373 152162.88 9600 0 -76500.432 0 -76500.432 -0.0065438123 152162.89 9700 0 -76500.432 0 -76500.432 -0.033840113 152162.89 9800 0 -76500.432 0 -76500.432 -0.0080849487 152162.89 9900 0 -76500.432 0 -76500.432 -0.010742129 152162.89 10000 0 -76500.432 0 -76500.432 -0.010007684 152162.89 10100 0 -76500.432 0 -76500.432 -0.0030979002 152162.9 10200 0 -76500.432 0 -76500.432 0.0059006199 152162.9 10300 0 -76500.432 0 -76500.432 0.00060562897 152162.9 10400 0 -76500.432 0 -76500.432 -0.023768022 152162.91 10500 0 -76500.432 0 -76500.432 0.030580475 152162.92 10600 0 -76500.432 0 -76500.432 0.030230123 152162.91 10700 0 -76500.432 0 -76500.432 -0.003740104 152162.9 10800 0 -76500.432 0 -76500.432 -0.10958595 152162.92 10900 0 -76500.432 0 -76500.432 -0.0020996815 152162.91 11000 0 -76500.432 0 -76500.432 0.00061092987 152162.91 11100 0 -76500.432 0 -76500.432 -0.0002429628 152162.91 11200 0 -76500.432 0 -76500.432 0.001319741 152162.91 11300 0 -76500.432 0 -76500.432 -0.019475858 152162.91 11400 0 -76500.432 0 -76500.432 -0.013734829 152162.91 11500 0 -76500.432 0 -76500.432 0.032811636 152162.91 11600 0 -76500.432 0 -76500.432 -0.032479601 152162.91 11700 0 -76500.432 0 -76500.432 0.034018918 152162.91 11800 0 -76500.432 0 -76500.432 0.00032187884 152162.91 11900 0 -76500.432 0 -76500.432 -0.037363836 152162.91 12000 0 -76500.432 0 -76500.432 -0.015143939 152162.91 12100 0 -76500.432 0 -76500.432 0.0031583883 152162.91 12200 0 -76500.432 0 -76500.432 0.017542889 152162.91 12300 0 -76500.432 0 -76500.432 0.024475251 152162.91 12400 0 -76500.432 0 -76500.432 0.021096176 152162.91 12500 0 -76500.432 0 -76500.432 0.0095993642 152162.91 12600 0 -76500.432 0 -76500.432 0.0069241075 152162.91 12700 0 -76500.432 0 -76500.432 0.0047035119 152162.91 12800 0 -76500.432 0 -76500.432 -0.016601235 152162.91 12900 0 -76500.432 0 -76500.432 -0.10124099 152162.91 13000 0 -76500.432 0 -76500.432 0.0040214959 152162.9 13100 0 -76500.432 0 -76500.432 0.024613702 152162.9 13200 0 -76500.432 0 -76500.432 0.012279041 152162.9 13300 0 -76500.432 0 -76500.432 -0.0047126923 152162.9 13400 0 -76500.432 0 -76500.432 -0.03780263 152162.9 13500 0 -76500.432 0 -76500.432 -0.087101431 152162.91 13600 0 -76500.432 0 -76500.432 -0.011060539 152162.9 13700 0 -76500.432 0 -76500.432 0.053645914 152162.9 13800 0 -76500.432 0 -76500.432 -0.033810717 152162.91 13900 0 -76500.432 0 -76500.432 -0.0015821801 152162.91 14000 0 -76500.432 0 -76500.432 0.012571313 152162.91 14100 0 -76500.432 0 -76500.432 -0.048757836 152162.91 14200 0 -76500.432 0 -76500.432 0.0059296582 152162.91 14300 0 -76500.432 0 -76500.432 0.027630704 152162.91 14400 0 -76500.432 0 -76500.432 0.002855012 152162.91 14500 0 -76500.432 0 -76500.432 -0.0095884516 152162.91 14600 0 -76500.432 0 -76500.432 -0.02210713 152162.91 14700 0 -76500.432 0 -76500.432 -0.012083414 152162.91 14800 0 -76500.432 0 -76500.432 -0.018510074 152162.91 14900 0 -76500.432 0 -76500.432 -0.027687661 152162.91 15000 0 -76500.432 0 -76500.432 -0.029166743 152162.91 15100 0 -76500.432 0 -76500.432 -0.022424184 152162.91 15200 0 -76500.432 0 -76500.432 -0.0085480692 152162.91 15300 0 -76500.432 0 -76500.432 -0.0067889293 152162.91 15400 0 -76500.432 0 -76500.432 -0.00041716203 152162.91 15500 0 -76500.432 0 -76500.432 0.0016365833 152162.91 15600 0 -76500.432 0 -76500.432 0.0012842103 152162.91 15700 0 -76500.432 0 -76500.432 0.0064461919 152162.91 15800 0 -76500.432 0 -76500.432 0.003461258 152162.91 15900 0 -76500.432 0 -76500.432 0.012452362 152162.91 16000 0 -76500.432 0 -76500.432 0.011805544 152162.91 16100 0 -76500.432 0 -76500.432 0.004888378 152162.91 16200 0 -76500.432 0 -76500.432 0.002455234 152162.91 16300 0 -76500.432 0 -76500.432 0.0038500814 152162.91 16400 0 -76500.432 0 -76500.432 -0.00049400832 152162.91 16500 0 -76500.432 0 -76500.432 -0.0013761504 152162.91 16600 0 -76500.432 0 -76500.432 -0.0033309485 152162.91 16700 0 -76500.432 0 -76500.432 -0.0072669764 152162.91 16800 0 -76500.432 0 -76500.432 -0.0059708931 152162.91 16900 0 -76500.432 0 -76500.432 -0.00503791 152162.91 17000 0 -76500.432 0 -76500.432 -0.0053635198 152162.91 17100 0 -76500.432 0 -76500.432 -0.0045729369 152162.91 17200 0 -76500.432 0 -76500.432 -0.040767439 152162.92 17300 0 -76500.432 0 -76500.432 -0.0067341922 152162.91 17400 0 -76500.432 0 -76500.432 -0.0056735798 152162.91 17500 0 -76500.432 0 -76500.432 -0.0064273804 152162.91 17600 0 -76500.432 0 -76500.432 -0.0062007481 152162.91 17700 0 -76500.432 0 -76500.432 -0.00066521106 152162.91 17800 0 -76500.432 0 -76500.432 -1.8214094e-05 152162.91 17900 0 -76500.432 0 -76500.432 0.00083744541 152162.91 18000 0 -76500.432 0 -76500.432 0.0025532785 152162.91 18100 0 -76500.432 0 -76500.432 0.0054449382 152162.91 18200 0 -76500.432 0 -76500.432 0.0023097867 152162.91 18300 0 -76500.432 0 -76500.432 0.0044251851 152162.91 18400 0 -76500.432 0 -76500.432 0.00088823298 152162.91 18500 0 -76500.432 0 -76500.432 0.0010754354 152162.91 18600 0 -76500.432 0 -76500.432 0.00020243992 152162.91 18700 0 -76500.432 0 -76500.432 -0.00011675822 152162.91 18800 0 -76500.432 0 -76500.432 -0.0013175502 152162.91 18900 0 -76500.432 0 -76500.432 -0.00081565271 152162.91 19000 0 -76500.432 0 -76500.432 -0.0029670414 152162.91 19100 0 -76500.432 0 -76500.432 -0.0013929645 152162.91 19200 0 -76500.432 0 -76500.432 -0.0021280033 152162.91 19300 0 -76500.432 0 -76500.432 -0.0013037333 152162.91 19400 0 -76500.432 0 -76500.432 -0.00081658758 152162.91 19500 0 -76500.432 0 -76500.432 -0.00032046399 152162.91 19528 0 -76500.432 0 -76500.432 -0.00011216553 152162.91 Loop time of 170.882 on 32 procs for 18139 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2410859 -76500.4322685 -76500.4322685 Force two-norm initial, final = 336.605 9.76628e-05 Force max component initial, final = 320.382 8.06402e-05 Final line search alpha, max atom move = 1 8.06402e-05 Iterations, force evaluations = 18139 36278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.246 | 129.26 | 142.22 | 133.1 | 75.64 Neigh | 3.7669 | 8.3656 | 10.031 | 72.6 | 4.90 Comm | 10.755 | 23.624 | 55.168 | 321.7 | 13.82 Output | 0.01763 | 0.017865 | 0.019203 | 0.2 | 0.01 Modify | 0.055133 | 0.09552 | 0.14672 | 8.5 | 0.06 Other | | 9.523 | | | 5.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 4596 Dangerous builds = 3108 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19528 0 -76500.432 0 -76500.432 -0.00011216553 152162.91 19529 0 -76500.432 0 -76500.432 0.00019431768 152162.91 Loop time of 0.0271558 on 32 procs for 1 steps with 8640 atoms 53.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4322685 -76500.4322685 -76500.4322685 Force two-norm initial, final = 9.76823e-05 3.40206e-05 Force max component initial, final = 8.06276e-05 2.17941e-05 Final line search alpha, max atom move = 1 2.17941e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080049 | 0.011256 | 0.012543 | 1.5 | 41.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082612 | 0.0020047 | 0.0050061 | 3.3 | 7.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.8008e-06 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01389 | | | 51.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 2 21 -76500.4322685003 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 22*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-22y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76179.853 0 -76179.853 4004.4462 100 0 -76492.968 0 -76492.968 -4143.8456 200 0 -76499.101 0 -76499.101 -3902.3047 300 0 -76499.542 0 -76499.542 -2978.7392 400 0 -76499.969 0 -76499.969 -1678.4896 500 0 -76500.074 0 -76500.074 -1165.6376 600 0 -76500.13 0 -76500.13 -803.03797 700 0 -76500.214 0 -76500.214 164.22214 800 0 -76500.217 0 -76500.217 209.26364 900 0 -76500.227 0 -76500.227 660.38985 1000 0 -76500.228 0 -76500.228 755.11028 1100 0 -76500.228 0 -76500.228 757.71638 1200 0 -76500.228 0 -76500.228 755.69903 1206 0 -76500.228 0 -76500.228 755.65315 Loop time of 16.9906 on 32 procs for 1206 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76179.853241 -76500.2276196 -76500.2276196 Force two-norm initial, final = 180.999 9.09932e-05 Force max component initial, final = 23.587 2.32338e-05 Final line search alpha, max atom move = 1 2.32338e-05 Iterations, force evaluations = 1206 3945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.949 | 13.83 | 15.36 | 50.5 | 81.40 Neigh | 0.00082302 | 0.0018444 | 0.0023091 | 1.1 | 0.01 Comm | 1.0834 | 2.4897 | 5.846 | 107.9 | 14.65 Output | 0.0011766 | 0.0012043 | 0.0012929 | 0.1 | 0.01 Modify | 0.0063305 | 0.012145 | 0.019189 | 3.8 | 0.07 Other | | 0.6557 | | | 3.86 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047.8 ave 40180 max 17802 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089528 Ave neighs/atom = 126.103 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1206 0 -76500.228 0 -76500.228 755.65315 1207 0 -76500.228 0 -76500.228 755.65286 Loop time of 0.0253604 on 32 procs for 1 steps with 8640 atoms 51.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2276196 -76500.2276196 -76500.2276196 Force two-norm initial, final = 9.09932e-05 4.21686e-05 Force max component initial, final = 2.32338e-05 5.19331e-06 Final line search alpha, max atom move = 1 5.19331e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079761 | 0.011192 | 0.012514 | 1.5 | 44.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008266 | 0.0020248 | 0.004951 | 3.2 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.9514e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01214 | | | 47.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39754 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1207 0 -76500.228 0 -76500.228 755.65286 152119.73 1300 0 -76500.415 0 -76500.415 -0.070787889 152162.02 1400 0 -76500.415 0 -76500.415 -0.57036707 152162.04 1500 0 -76500.415 0 -76500.415 0.035349774 152162.1 1600 0 -76500.415 0 -76500.415 -0.023797286 152162.16 1700 0 -76500.415 0 -76500.415 -0.014843001 152162.22 1800 0 -76500.415 0 -76500.415 -0.51304183 152162.46 1900 0 -76500.415 0 -76500.415 -0.047908547 152162.45 2000 0 -76500.415 0 -76500.415 -0.13108466 152162.48 2100 0 -76500.415 0 -76500.415 0.20282432 152162.49 2200 0 -76500.415 0 -76500.415 -0.0074097207 152162.5 2300 0 -76500.415 0 -76500.415 0.46453583 152162.43 2400 0 -76500.415 0 -76500.415 -0.019622207 152162.46 2500 0 -76500.415 0 -76500.415 -0.010898041 152162.46 2600 0 -76500.415 0 -76500.415 -0.024874257 152162.46 2700 0 -76500.415 0 -76500.415 0.016361706 152162.46 2800 0 -76500.415 0 -76500.415 0.014560152 152162.46 2900 0 -76500.415 0 -76500.415 0.0082293567 152162.46 3000 0 -76500.415 0 -76500.415 0.014991406 152162.46 3100 0 -76500.415 0 -76500.415 0.064791421 152162.46 3200 0 -76500.415 0 -76500.415 0.012585355 152162.46 3300 0 -76500.415 0 -76500.415 0.0089981228 152162.46 3400 0 -76500.415 0 -76500.415 -0.027426312 152162.46 3500 0 -76500.415 0 -76500.415 0.10545421 152162.46 3600 0 -76500.415 0 -76500.415 0.0084903597 152162.47 3700 0 -76500.415 0 -76500.415 -0.052814541 152162.48 3800 0 -76500.415 0 -76500.415 0.038296928 152162.46 3900 0 -76500.415 0 -76500.415 -0.32298987 152162.47 4000 0 -76500.415 0 -76500.415 0.0221067 152162.46 4100 0 -76500.415 0 -76500.415 -0.014888335 152162.45 4200 0 -76500.415 0 -76500.415 -0.012955948 152162.45 4300 0 -76500.415 0 -76500.415 0.0015835766 152162.45 4400 0 -76500.415 0 -76500.415 -0.0027931204 152162.45 4500 0 -76500.415 0 -76500.415 -0.0056892091 152162.46 4600 0 -76500.415 0 -76500.415 0.00020757903 152162.45 4700 0 -76500.415 0 -76500.415 -0.050812382 152162.46 4800 0 -76500.415 0 -76500.415 -0.0015898348 152162.45 4900 0 -76500.415 0 -76500.415 -0.0017538105 152162.45 5000 0 -76500.415 0 -76500.415 0.0049437908 152162.45 5100 0 -76500.415 0 -76500.415 -0.0086510235 152162.46 5200 0 -76500.415 0 -76500.415 -0.0081852578 152162.46 5300 0 -76500.415 0 -76500.415 -0.00075739606 152162.45 5400 0 -76500.415 0 -76500.415 -0.0021568914 152162.45 5500 0 -76500.415 0 -76500.415 -0.00038880003 152162.45 5600 0 -76500.415 0 -76500.415 0.0010065052 152162.45 5673 0 -76500.415 0 -76500.415 0.00013824593 152162.45 Loop time of 41.8519 on 32 procs for 4466 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2276196 -76500.4153743 -76500.4153743 Force two-norm initial, final = 333.678 8.25378e-05 Force max component initial, final = 317.587 1.54155e-05 Final line search alpha, max atom move = 1 1.54155e-05 Iterations, force evaluations = 4466 8932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.794 | 31.763 | 35.261 | 68.8 | 75.89 Neigh | 0.67699 | 1.4999 | 1.7867 | 30.7 | 3.58 Comm | 2.4862 | 5.8736 | 13.592 | 156.6 | 14.03 Output | 0.0041673 | 0.0043575 | 0.0046375 | 0.2 | 0.01 Modify | 0.01317 | 0.024023 | 0.034567 | 4.6 | 0.06 Other | | 2.687 | | | 6.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 826 Dangerous builds = 515 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5673 0 -76500.415 0 -76500.415 0.00013824593 152162.45 5690 0 -76500.415 0 -76500.415 -0.0002822287 152162.45 Loop time of 0.165648 on 32 procs for 17 steps with 8640 atoms 77.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4153743 -76500.4153743 -76500.4153743 Force two-norm initial, final = 8.25398e-05 9.16115e-05 Force max component initial, final = 1.5431e-05 4.7114e-05 Final line search alpha, max atom move = 1 4.7114e-05 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088927 | 0.12326 | 0.13797 | 4.7 | 74.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089891 | 0.022118 | 0.05251 | 10.0 | 13.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 9.0554e-05 | 0.00015759 | 0.3 | 0.05 Other | | 0.02018 | | | 12.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17957 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 2 22 -76500.4153742851 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 23*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-23y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76180.411 0 -76180.411 3996.5857 100 0 -76493.488 0 -76493.488 -4252.1169 200 0 -76499.06 0 -76499.06 -3865.3355 300 0 -76499.673 0 -76499.673 -2622.4442 400 0 -76499.922 0 -76499.922 -1901.4081 500 0 -76500.023 0 -76500.023 -1464.3364 600 0 -76500.072 0 -76500.072 -1237.2424 700 0 -76500.09 0 -76500.09 -1155.1309 800 0 -76500.156 0 -76500.156 -393.35888 900 0 -76500.24 0 -76500.24 643.76681 1000 0 -76500.24 0 -76500.24 746.87217 1100 0 -76500.24 0 -76500.24 764.58177 1200 0 -76500.24 0 -76500.24 760.23535 1266 0 -76500.24 0 -76500.24 759.17878 Loop time of 17.9431 on 32 procs for 1266 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76180.4113316 -76500.2404065 -76500.2404065 Force two-norm initial, final = 180.745 9.64809e-05 Force max component initial, final = 23.5369 1.4977e-05 Final line search alpha, max atom move = 1 1.4977e-05 Iterations, force evaluations = 1266 4152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 14.574 | 16.223 | 52.2 | 81.22 Neigh | 0.0008502 | 0.0018541 | 0.0023079 | 1.1 | 0.01 Comm | 1.1548 | 2.661 | 6.2154 | 110.3 | 14.83 Output | 0.001157 | 0.0011949 | 0.0013247 | 0.1 | 0.01 Modify | 0.0061994 | 0.013188 | 0.020493 | 4.2 | 0.07 Other | | 0.6917 | | | 3.86 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047 ave 40180 max 17790 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089504 Ave neighs/atom = 126.1 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1266 0 -76500.24 0 -76500.24 759.17878 1267 0 -76500.24 0 -76500.24 759.17866 Loop time of 0.0255732 on 32 procs for 1 steps with 8640 atoms 54.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2404065 -76500.2404065 -76500.2404065 Force two-norm initial, final = 9.64809e-05 5.38306e-05 Force max component initial, final = 1.4977e-05 1.12832e-05 Final line search alpha, max atom move = 1 1.12832e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081477 | 0.011384 | 0.012653 | 1.5 | 44.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086784 | 0.0020159 | 0.0050132 | 3.2 | 7.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.1616e-06 | 1.0014e-05 | 0.1 | 0.02 Other | | 0.01217 | | | 47.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.8 ave 39755 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090680 Ave neighs/atom = 126.236 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1267 0 -76500.24 0 -76500.24 759.17866 152119.73 1300 0 -76500.429 0 -76500.429 -1.6013804 152162.11 1400 0 -76500.429 0 -76500.429 8.0837032 152161.67 1500 0 -76500.429 0 -76500.429 -3.2108238 152162.34 1600 0 -76500.429 0 -76500.429 0.10246966 152162.38 1700 0 -76500.429 0 -76500.429 0.079030787 152162.48 1800 0 -76500.429 0 -76500.429 -0.93926056 152162.52 1900 0 -76500.429 0 -76500.429 -0.17995829 152162.54 2000 0 -76500.429 0 -76500.429 -0.0045984471 152162.58 2100 0 -76500.429 0 -76500.429 0.250782 152162.6 2200 0 -76500.429 0 -76500.429 0.068244366 152162.67 2300 0 -76500.429 0 -76500.429 0.54003262 152162.63 2400 0 -76500.429 0 -76500.429 -0.17404941 152162.6 2500 0 -76500.43 0 -76500.43 0.020511315 152162.64 2600 0 -76500.43 0 -76500.43 0.027155432 152162.64 2700 0 -76500.43 0 -76500.43 0.023066969 152162.64 2800 0 -76500.43 0 -76500.43 0.031881862 152162.64 2900 0 -76500.43 0 -76500.43 0.14372733 152162.63 3000 0 -76500.43 0 -76500.43 0.4266777 152162.62 3100 0 -76500.43 0 -76500.43 0.31687999 152162.59 3200 0 -76500.43 0 -76500.43 0.24376986 152162.55 3300 0 -76500.43 0 -76500.43 0.22699498 152162.56 3400 0 -76500.43 0 -76500.43 0.35310894 152162.62 3500 0 -76500.43 0 -76500.43 -0.7593838 152162.75 3600 0 -76500.43 0 -76500.43 -0.02998578 152162.74 3700 0 -76500.43 0 -76500.43 -0.074656792 152162.75 3800 0 -76500.43 0 -76500.43 -0.16316728 152162.78 3900 0 -76500.43 0 -76500.43 -0.094341278 152162.8 4000 0 -76500.43 0 -76500.43 -0.085681986 152162.83 4100 0 -76500.43 0 -76500.43 -0.012363302 152162.85 4200 0 -76500.43 0 -76500.43 -0.0011033832 152162.74 4300 0 -76500.43 0 -76500.43 0.080502627 152162.74 4400 0 -76500.43 0 -76500.43 0.065211058 152162.72 4500 0 -76500.43 0 -76500.43 -0.020859741 152162.72 4600 0 -76500.43 0 -76500.43 -0.049210587 152162.71 4700 0 -76500.43 0 -76500.43 0.0028491089 152162.71 4800 0 -76500.43 0 -76500.43 0.010979593 152162.71 4900 0 -76500.43 0 -76500.43 -0.030818597 152162.71 5000 0 -76500.43 0 -76500.43 -0.00043219781 152162.72 5100 0 -76500.43 0 -76500.43 0.0208159 152162.72 5200 0 -76500.43 0 -76500.43 -0.10633103 152162.72 5300 0 -76500.43 0 -76500.43 0.036725628 152162.72 5400 0 -76500.43 0 -76500.43 0.012272112 152162.72 5500 0 -76500.43 0 -76500.43 0.084082135 152162.71 5600 0 -76500.43 0 -76500.43 -0.022037107 152162.71 5700 0 -76500.43 0 -76500.43 0.13327396 152162.71 5800 0 -76500.43 0 -76500.43 -0.023266673 152162.68 5900 0 -76500.43 0 -76500.43 -0.0090982842 152162.68 6000 0 -76500.43 0 -76500.43 -0.025072485 152162.69 6100 0 -76500.43 0 -76500.43 -0.12139006 152162.7 6200 0 -76500.43 0 -76500.43 0.0054090298 152162.69 6300 0 -76500.43 0 -76500.43 0.038517093 152162.69 6400 0 -76500.43 0 -76500.43 0.077898003 152162.69 6500 0 -76500.43 0 -76500.43 0.040528137 152162.69 6600 0 -76500.43 0 -76500.43 0.027144594 152162.69 6700 0 -76500.43 0 -76500.43 -0.0014795983 152162.7 6800 0 -76500.43 0 -76500.43 -0.0049343249 152162.7 6900 0 -76500.43 0 -76500.43 0.0018123606 152162.7 7000 0 -76500.43 0 -76500.43 -0.033699126 152162.7 7100 0 -76500.43 0 -76500.43 0.014018006 152162.7 7200 0 -76500.43 0 -76500.43 -0.02302144 152162.7 7300 0 -76500.43 0 -76500.43 -0.025470848 152162.7 7400 0 -76500.43 0 -76500.43 0.0074354816 152162.7 7500 0 -76500.43 0 -76500.43 0.0041976256 152162.7 7600 0 -76500.43 0 -76500.43 0.01344526 152162.7 7700 0 -76500.43 0 -76500.43 0.034772779 152162.7 7800 0 -76500.43 0 -76500.43 0.0093461397 152162.7 7900 0 -76500.43 0 -76500.43 0.010616499 152162.7 8000 0 -76500.43 0 -76500.43 0.017353291 152162.7 8100 0 -76500.43 0 -76500.43 0.026893829 152162.7 8200 0 -76500.43 0 -76500.43 -0.0026860669 152162.7 8300 0 -76500.43 0 -76500.43 0.00071327137 152162.7 8400 0 -76500.43 0 -76500.43 -0.00065251739 152162.7 8500 0 -76500.43 0 -76500.43 0.028225222 152162.69 8600 0 -76500.43 0 -76500.43 -0.0019856306 152162.69 8700 0 -76500.43 0 -76500.43 -0.0045432661 152162.69 8800 0 -76500.43 0 -76500.43 -0.0028867963 152162.69 8900 0 -76500.43 0 -76500.43 -0.0015018498 152162.69 9000 0 -76500.43 0 -76500.43 -6.413978e-05 152162.69 9100 0 -76500.43 0 -76500.43 0.0061960226 152162.69 9200 0 -76500.43 0 -76500.43 0.019612136 152162.69 9300 0 -76500.43 0 -76500.43 0.010354832 152162.7 9400 0 -76500.43 0 -76500.43 -0.0083731396 152162.7 9408 0 -76500.43 0 -76500.43 -4.5065733e-05 152162.7 Loop time of 77.732 on 32 procs for 8141 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2404065 -76500.4295838 -76500.4295838 Force two-norm initial, final = 334.917 6.93039e-05 Force max component initial, final = 318.813 6.60735e-06 Final line search alpha, max atom move = 1 6.60735e-06 Iterations, force evaluations = 8141 16282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.482 | 58.091 | 63.836 | 87.3 | 74.73 Neigh | 2.0537 | 4.4172 | 5.2435 | 52.3 | 5.68 Comm | 5.0137 | 10.785 | 25.032 | 212.6 | 13.87 Output | 0.0078406 | 0.008038 | 0.0086854 | 0.2 | 0.01 Modify | 0.023809 | 0.040547 | 0.060559 | 5.9 | 0.05 Other | | 4.391 | | | 5.65 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 2428 Dangerous builds = 1573 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9408 0 -76500.43 0 -76500.43 -4.5065733e-05 152162.7 9412 0 -76500.43 0 -76500.43 6.5459518e-05 152162.7 Loop time of 0.0528377 on 32 procs for 4 steps with 8640 atoms 65.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4295838 -76500.4295838 -76500.4295838 Force two-norm initial, final = 6.93041e-05 7.99045e-05 Force max component initial, final = 6.60632e-06 2.27526e-05 Final line search alpha, max atom move = 1 2.27526e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023178 | 0.032285 | 0.036033 | 2.5 | 61.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023646 | 0.0057712 | 0.014046 | 5.3 | 10.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 2.3268e-05 | 3.5524e-05 | 0.1 | 0.04 Other | | 0.01476 | | | 27.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 2 23 -76500.4295838333 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 24*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-24y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76184.958 0 -76184.958 3932.2887 100 0 -76493.64 0 -76493.64 -4269.872 200 0 -76499.127 0 -76499.127 -3849.0434 300 0 -76499.605 0 -76499.605 -2835.323 400 0 -76499.915 0 -76499.915 -1845.9524 500 0 -76500.087 0 -76500.087 -1096.0152 600 0 -76500.112 0 -76500.112 -1004.3837 700 0 -76500.233 0 -76500.233 477.23403 800 0 -76500.233 0 -76500.233 496.14552 900 0 -76500.234 0 -76500.234 516.50572 1000 0 -76500.237 0 -76500.237 746.90633 1100 0 -76500.237 0 -76500.237 753.71671 1200 0 -76500.237 0 -76500.237 755.32488 1300 0 -76500.237 0 -76500.237 761.57738 1400 0 -76500.237 0 -76500.237 761.56029 1500 0 -76500.237 0 -76500.237 761.66801 1600 0 -76500.237 0 -76500.237 761.79786 1700 0 -76500.237 0 -76500.237 761.94034 1800 0 -76500.237 0 -76500.237 764.95166 1900 0 -76500.237 0 -76500.237 764.924 2000 0 -76500.237 0 -76500.237 764.85564 2100 0 -76500.237 0 -76500.237 764.79733 2200 0 -76500.237 0 -76500.237 764.53794 2300 0 -76500.237 0 -76500.237 764.39442 2400 0 -76500.237 0 -76500.237 764.21466 2500 0 -76500.237 0 -76500.237 764.1083 2600 0 -76500.237 0 -76500.237 764.0131 2700 0 -76500.237 0 -76500.237 763.92342 2711 0 -76500.237 0 -76500.237 763.91048 Loop time of 55.2573 on 32 procs for 2711 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76184.9583439 -76500.2368548 -76500.2368548 Force two-norm initial, final = 178.679 8.58638e-05 Force max component initial, final = 23.1288 2.43636e-05 Final line search alpha, max atom move = 1 2.43636e-05 Iterations, force evaluations = 2711 12892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.488 | 45.287 | 50.455 | 91.7 | 81.96 Neigh | 0.00084901 | 0.0018511 | 0.0023079 | 1.1 | 0.00 Comm | 3.4529 | 8.2246 | 19.394 | 194.8 | 14.88 Output | 0.0025613 | 0.0026481 | 0.0028384 | 0.1 | 0.00 Modify | 0.0192 | 0.039615 | 0.058208 | 7.2 | 0.07 Other | | 1.702 | | | 3.08 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34048.5 ave 40180 max 17790 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089552 Ave neighs/atom = 126.106 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2711 0 -76500.237 0 -76500.237 763.91048 2713 0 -76500.237 0 -76500.237 763.91057 Loop time of 0.0360296 on 32 procs for 2 steps with 8640 atoms 56.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2368548 -76500.2368548 -76500.2368548 Force two-norm initial, final = 8.58638e-05 8.14506e-05 Force max component initial, final = 2.43636e-05 2.32763e-05 Final line search alpha, max atom move = 1 2.32763e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012984 | 0.018189 | 0.020254 | 1.9 | 50.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001364 | 0.0032426 | 0.0079639 | 4.0 | 9.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 1.3754e-05 | 2.2411e-05 | 0.1 | 0.04 Other | | 0.01458 | | | 40.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.1 ave 39738 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090627 Ave neighs/atom = 126.23 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2713 0 -76500.237 0 -76500.237 763.91057 152119.73 2800 0 -76500.427 0 -76500.427 2.1304713 152161.95 2900 0 -76500.428 0 -76500.428 -0.34271978 152162.18 3000 0 -76500.428 0 -76500.428 0.038452569 152162.29 3100 0 -76500.428 0 -76500.428 4.4485891 152162.1 3200 0 -76500.428 0 -76500.428 1.0223708 152162.36 3300 0 -76500.428 0 -76500.428 0.25578516 152162.44 3400 0 -76500.428 0 -76500.428 -0.18082388 152162.45 3500 0 -76500.428 0 -76500.428 0.59868709 152162.43 3600 0 -76500.428 0 -76500.428 0.039052862 152162.49 3700 0 -76500.428 0 -76500.428 0.17674758 152162.56 3800 0 -76500.428 0 -76500.428 -0.1214068 152162.61 3900 0 -76500.428 0 -76500.428 -0.033823027 152162.65 4000 0 -76500.428 0 -76500.428 -0.070042837 152162.75 4100 0 -76500.428 0 -76500.428 0.017350469 152162.74 4200 0 -76500.428 0 -76500.428 -0.028529492 152162.77 4300 0 -76500.428 0 -76500.428 0.37516493 152162.78 4400 0 -76500.428 0 -76500.428 -0.51193438 152162.89 4500 0 -76500.428 0 -76500.428 0.064557473 152162.83 4600 0 -76500.428 0 -76500.428 -0.17538381 152162.84 4700 0 -76500.428 0 -76500.428 0.85729285 152162.77 4800 0 -76500.428 0 -76500.428 0.0061425178 152162.81 4900 0 -76500.428 0 -76500.428 0.013491085 152162.8 5000 0 -76500.428 0 -76500.428 -0.051819895 152162.8 5100 0 -76500.428 0 -76500.428 -0.0046925178 152162.8 5200 0 -76500.428 0 -76500.428 -0.032494822 152162.8 5300 0 -76500.428 0 -76500.428 -0.14551392 152162.81 5400 0 -76500.428 0 -76500.428 -0.03108818 152162.8 5500 0 -76500.428 0 -76500.428 -0.0078469866 152162.8 5600 0 -76500.428 0 -76500.428 0.0019659117 152162.8 5700 0 -76500.428 0 -76500.428 -0.0032587396 152162.8 5800 0 -76500.428 0 -76500.428 0.0099964154 152162.8 5900 0 -76500.428 0 -76500.428 0.010409259 152162.8 6000 0 -76500.428 0 -76500.428 -0.0042215375 152162.81 6100 0 -76500.428 0 -76500.428 0.00057322098 152162.8 6200 0 -76500.428 0 -76500.428 0.013104435 152162.8 6300 0 -76500.428 0 -76500.428 -0.091756986 152162.81 6400 0 -76500.428 0 -76500.428 -0.12312879 152162.82 6500 0 -76500.428 0 -76500.428 -0.008012657 152162.81 6600 0 -76500.428 0 -76500.428 0.00059069092 152162.81 6700 0 -76500.428 0 -76500.428 0.0016604627 152162.81 6800 0 -76500.428 0 -76500.428 -0.0041072907 152162.81 6900 0 -76500.428 0 -76500.428 -0.022066186 152162.81 7000 0 -76500.428 0 -76500.428 -0.042626341 152162.81 7100 0 -76500.428 0 -76500.428 -0.067160567 152162.82 7200 0 -76500.428 0 -76500.428 -0.056024966 152162.82 7300 0 -76500.428 0 -76500.428 0.040972612 152162.81 7400 0 -76500.428 0 -76500.428 0.066043611 152162.81 7500 0 -76500.428 0 -76500.428 -0.00071389583 152162.81 7600 0 -76500.428 0 -76500.428 0.013924212 152162.81 7700 0 -76500.428 0 -76500.428 0.0020227983 152162.81 7800 0 -76500.428 0 -76500.428 0.049187908 152162.8 7900 0 -76500.428 0 -76500.428 0.0023101587 152162.81 8000 0 -76500.428 0 -76500.428 0.0082877064 152162.81 8100 0 -76500.428 0 -76500.428 -0.0012187838 152162.81 8200 0 -76500.428 0 -76500.428 -0.0039022766 152162.81 8300 0 -76500.428 0 -76500.428 -0.0064079307 152162.8 8400 0 -76500.428 0 -76500.428 0.0059089478 152162.8 8500 0 -76500.428 0 -76500.428 0.014220132 152162.81 8600 0 -76500.428 0 -76500.428 0.013868098 152162.81 8700 0 -76500.428 0 -76500.428 0.0015438477 152162.81 8800 0 -76500.428 0 -76500.428 -0.032173342 152162.81 8900 0 -76500.428 0 -76500.428 0.00084223866 152162.81 9000 0 -76500.428 0 -76500.428 -0.046961053 152162.81 9040 0 -76500.428 0 -76500.428 -6.947619e-05 152162.81 Loop time of 58.6364 on 32 procs for 6327 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2368548 -76500.4281573 -76500.4281573 Force two-norm initial, final = 337.238 9.26498e-05 Force max component initial, final = 320.993 2.57614e-05 Final line search alpha, max atom move = 1 2.57614e-05 Iterations, force evaluations = 6327 12704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.576 | 45.02 | 49.83 | 82.9 | 76.78 Neigh | 0.8981 | 1.9396 | 2.2911 | 34.8 | 3.31 Comm | 3.6082 | 8.1889 | 19.285 | 191.2 | 13.97 Output | 0.0061195 | 0.0062235 | 0.0067358 | 0.1 | 0.01 Modify | 0.019106 | 0.0328 | 0.05158 | 5.5 | 0.06 Other | | 3.449 | | | 5.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 1062 Dangerous builds = 682 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9040 0 -76500.428 0 -76500.428 -6.947619e-05 152162.81 9049 0 -76500.428 0 -76500.428 -9.1448668e-05 152162.81 Loop time of 0.098312 on 32 procs for 9 steps with 8640 atoms 73.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4281573 -76500.4281573 -76500.4281573 Force two-norm initial, final = 9.26528e-05 6.90304e-05 Force max component initial, final = 2.57573e-05 2.73424e-05 Final line search alpha, max atom move = 1 2.73424e-05 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048499 | 0.067374 | 0.075145 | 3.5 | 68.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048528 | 0.011976 | 0.028903 | 7.6 | 12.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 5.3599e-05 | 9.0599e-05 | 0.3 | 0.05 Other | | 0.01891 | | | 19.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 2 24 -76500.4281572982 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 25*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-25y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76193.083 0 -76193.083 3900.5536 100 0 -76493.773 0 -76493.773 -4259.2686 200 0 -76499.233 0 -76499.233 -3394.9812 300 0 -76499.594 0 -76499.594 -2698.5519 400 0 -76499.697 0 -76499.697 -2427.6614 500 0 -76500.08 0 -76500.08 -931.25585 600 0 -76500.109 0 -76500.109 -717.22325 700 0 -76500.174 0 -76500.174 -32.032518 800 0 -76500.181 0 -76500.181 48.935066 900 0 -76500.187 0 -76500.187 181.19314 1000 0 -76500.192 0 -76500.192 267.17217 1100 0 -76500.195 0 -76500.195 365.04578 1200 0 -76500.197 0 -76500.197 434.16138 1300 0 -76500.199 0 -76500.199 531.99133 1400 0 -76500.2 0 -76500.2 573.36809 1500 0 -76500.2 0 -76500.2 584.24281 1600 0 -76500.201 0 -76500.201 681.63066 1700 0 -76500.201 0 -76500.201 695.24984 1800 0 -76500.201 0 -76500.201 713.52881 1900 0 -76500.201 0 -76500.201 729.53847 2000 0 -76500.201 0 -76500.201 737.11284 2100 0 -76500.201 0 -76500.201 750.22838 2200 0 -76500.201 0 -76500.201 754.50204 2300 0 -76500.201 0 -76500.201 758.52499 2400 0 -76500.201 0 -76500.201 764.38661 2500 0 -76500.201 0 -76500.201 765.29516 2600 0 -76500.201 0 -76500.201 765.73484 2700 0 -76500.201 0 -76500.201 766.35579 2800 0 -76500.201 0 -76500.201 767.9303 2900 0 -76500.201 0 -76500.201 768.58427 3000 0 -76500.201 0 -76500.201 769.06504 3100 0 -76500.201 0 -76500.201 769.458 3200 0 -76500.201 0 -76500.201 769.66994 3300 0 -76500.201 0 -76500.201 770.37998 3400 0 -76500.201 0 -76500.201 770.61985 3500 0 -76500.201 0 -76500.201 770.80283 3600 0 -76500.201 0 -76500.201 770.88713 3700 0 -76500.201 0 -76500.201 771.01548 3800 0 -76500.201 0 -76500.201 771.09146 3900 0 -76500.201 0 -76500.201 771.07629 3995 0 -76500.201 0 -76500.201 771.05564 Loop time of 75.8609 on 32 procs for 3995 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76193.0833314 -76500.2011521 -76500.2011521 Force two-norm initial, final = 175 9.00532e-05 Force max component initial, final = 22.3771 1.64538e-05 Final line search alpha, max atom move = 1 1.64538e-05 Iterations, force evaluations = 3995 17516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.331 | 61.937 | 69.536 | 107.7 | 81.65 Neigh | 0.0016918 | 0.0036901 | 0.0044982 | 1.5 | 0.00 Comm | 4.595 | 11.329 | 26.383 | 220.5 | 14.93 Output | 0.003844 | 0.0039183 | 0.0042202 | 0.1 | 0.01 Modify | 0.025345 | 0.046143 | 0.070159 | 6.8 | 0.06 Other | | 2.542 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2606.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.2 ave 39700 max 17789 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090152 Ave neighs/atom = 126.175 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3995 0 -76500.201 0 -76500.201 771.05564 3996 0 -76500.201 0 -76500.201 771.05392 Loop time of 0.0253747 on 32 procs for 1 steps with 8640 atoms 53.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2011521 -76500.2011521 -76500.2011521 Force two-norm initial, final = 9.00532e-05 9.90171e-05 Force max component initial, final = 1.64538e-05 2.01272e-05 Final line search alpha, max atom move = 1 2.01272e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079823 | 0.01126 | 0.012548 | 1.5 | 44.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008738 | 0.0020309 | 0.0050349 | 3.2 | 8.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 9.6336e-06 | 3.4809e-05 | 0.2 | 0.04 Other | | 0.01207 | | | 47.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39745 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3996 0 -76500.201 0 -76500.201 771.05392 152119.73 4000 0 -76500.388 0 -76500.388 -8.1688334 152166.14 4100 0 -76500.395 0 -76500.395 1.1618111 152162.89 4200 0 -76500.395 0 -76500.395 -0.073361741 152162.79 4300 0 -76500.395 0 -76500.395 -0.61817289 152162.79 4400 0 -76500.395 0 -76500.395 -10.903496 152163.54 4500 0 -76500.395 0 -76500.395 4.2626378 152162.76 4600 0 -76500.395 0 -76500.395 1.0374235 152162.81 4700 0 -76500.395 0 -76500.395 2.1784176 152162.72 4800 0 -76500.395 0 -76500.395 0.024624618 152162.93 4900 0 -76500.395 0 -76500.395 0.05465444 152162.9 5000 0 -76500.395 0 -76500.395 1.6733971 152162.85 5100 0 -76500.395 0 -76500.395 0.0092388823 152162.94 5200 0 -76500.395 0 -76500.395 0.56460368 152162.92 5300 0 -76500.395 0 -76500.395 0.9593395 152162.91 5400 0 -76500.395 0 -76500.395 -0.8691745 152163.02 5500 0 -76500.395 0 -76500.395 -0.018723739 152162.97 5600 0 -76500.395 0 -76500.395 -0.018055124 152162.98 5700 0 -76500.395 0 -76500.395 -0.37183698 152163.12 5800 0 -76500.395 0 -76500.395 -0.46234157 152163.14 5900 0 -76500.395 0 -76500.395 -0.00075462495 152163.12 6000 0 -76500.395 0 -76500.395 -0.018295743 152163.12 6100 0 -76500.395 0 -76500.395 -0.040306532 152163.12 6200 0 -76500.395 0 -76500.395 -0.063875657 152163.13 6300 0 -76500.395 0 -76500.395 0.12127555 152163.12 6400 0 -76500.395 0 -76500.395 0.01485416 152163.14 6500 0 -76500.395 0 -76500.395 -1.2381557 152163.2 6600 0 -76500.395 0 -76500.395 -0.097717774 152163.15 6700 0 -76500.395 0 -76500.395 1.7760054 152163.07 6800 0 -76500.396 0 -76500.396 -0.019970879 152163.33 6900 0 -76500.396 0 -76500.396 0.31752814 152163.31 7000 0 -76500.396 0 -76500.396 0.0031102405 152163.32 7100 0 -76500.396 0 -76500.396 0.25358407 152163.31 7200 0 -76500.396 0 -76500.396 -0.043539154 152163.33 7300 0 -76500.396 0 -76500.396 -0.03873455 152163.33 7400 0 -76500.396 0 -76500.396 -0.00077182592 152163.33 7500 0 -76500.396 0 -76500.396 0.0062233025 152163.33 7600 0 -76500.396 0 -76500.396 0.024714707 152163.32 7700 0 -76500.396 0 -76500.396 -0.0046009282 152163.33 7800 0 -76500.396 0 -76500.396 0.0033433046 152163.33 7900 0 -76500.396 0 -76500.396 0.0051052921 152163.33 8000 0 -76500.396 0 -76500.396 -0.077367216 152163.33 8100 0 -76500.396 0 -76500.396 -0.88955124 152163.39 8200 0 -76500.396 0 -76500.396 -0.069184996 152163.35 8300 0 -76500.396 0 -76500.396 -0.22548003 152163.36 8400 0 -76500.396 0 -76500.396 -0.17554926 152163.36 8500 0 -76500.396 0 -76500.396 -0.17682797 152163.36 8600 0 -76500.396 0 -76500.396 -0.47688169 152163.37 8700 0 -76500.396 0 -76500.396 -0.10824095 152163.35 8800 0 -76500.396 0 -76500.396 -0.16561292 152163.36 8900 0 -76500.396 0 -76500.396 -0.081517088 152163.35 9000 0 -76500.396 0 -76500.396 -0.19869253 152163.36 9100 0 -76500.396 0 -76500.396 -0.23391305 152163.36 9200 0 -76500.396 0 -76500.396 -0.61892671 152163.37 9300 0 -76500.396 0 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11200 0 -76500.396 0 -76500.396 -0.30260278 152163.38 11300 0 -76500.396 0 -76500.396 -0.041571918 152163.36 11400 0 -76500.396 0 -76500.396 -0.17944025 152163.37 11500 0 -76500.396 0 -76500.396 0.038790869 152163.37 11600 0 -76500.396 0 -76500.396 0.062031126 152163.36 11700 0 -76500.396 0 -76500.396 -0.0028418028 152163.36 11800 0 -76500.396 0 -76500.396 -0.0035575556 152163.36 11900 0 -76500.396 0 -76500.396 -0.0071863552 152163.44 12000 0 -76500.396 0 -76500.396 0.13445572 152163.43 12100 0 -76500.396 0 -76500.396 0.010293372 152163.43 12200 0 -76500.396 0 -76500.396 0.02800477 152163.43 12300 0 -76500.396 0 -76500.396 -0.047826699 152163.43 12400 0 -76500.396 0 -76500.396 0.021960276 152163.43 12500 0 -76500.396 0 -76500.396 -0.008818942 152163.43 12600 0 -76500.396 0 -76500.396 -0.072955107 152163.43 12700 0 -76500.396 0 -76500.396 0.080496676 152163.42 12800 0 -76500.396 0 -76500.396 0.0035501416 152163.43 12900 0 -76500.396 0 -76500.396 -0.0050765109 152163.43 13000 0 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152163.4 18500 0 -76500.396 0 -76500.396 -0.034303656 152163.41 18600 0 -76500.396 0 -76500.396 -0.075542023 152163.41 18700 0 -76500.396 0 -76500.396 -0.023647183 152163.41 18800 0 -76500.396 0 -76500.396 -0.0025385905 152163.41 18900 0 -76500.396 0 -76500.396 -0.0025508091 152163.41 19000 0 -76500.396 0 -76500.396 -0.032669684 152163.41 19100 0 -76500.396 0 -76500.396 -0.014063012 152163.41 19200 0 -76500.396 0 -76500.396 -0.0011461619 152163.41 19300 0 -76500.396 0 -76500.396 -0.0033153563 152163.41 19400 0 -76500.396 0 -76500.396 0.0003931702 152163.41 19500 0 -76500.396 0 -76500.396 0.018264627 152163.41 19600 0 -76500.396 0 -76500.396 0.015257436 152163.41 19700 0 -76500.396 0 -76500.396 -0.0273835 152163.41 19800 0 -76500.396 0 -76500.396 0.023606994 152163.41 19900 0 -76500.396 0 -76500.396 -0.28078742 152163.42 20000 0 -76500.396 0 -76500.396 0.0069869546 152163.41 20100 0 -76500.396 0 -76500.396 0.13024647 152163.4 20200 0 -76500.396 0 -76500.396 -0.035539175 152163.41 20300 0 -76500.396 0 -76500.396 -0.003657643 152163.41 20400 0 -76500.396 0 -76500.396 0.19883035 152163.4 20500 0 -76500.396 0 -76500.396 -0.016226163 152163.41 20600 0 -76500.396 0 -76500.396 -0.016828909 152163.41 20700 0 -76500.396 0 -76500.396 0.01129708 152163.41 20800 0 -76500.396 0 -76500.396 -0.0054555511 152163.41 20900 0 -76500.396 0 -76500.396 -0.10155685 152163.41 21000 0 -76500.396 0 -76500.396 0.014826593 152163.41 21100 0 -76500.396 0 -76500.396 -0.0024800081 152163.41 21200 0 -76500.396 0 -76500.396 0.0016195712 152163.41 21300 0 -76500.396 0 -76500.396 0.11104502 152163.4 21400 0 -76500.396 0 -76500.396 -0.0022962164 152163.41 21500 0 -76500.396 0 -76500.396 0.021176607 152163.41 21600 0 -76500.396 0 -76500.396 -0.038252616 152163.41 21700 0 -76500.396 0 -76500.396 0.023591982 152163.41 21728 0 -76463.727 0 -76463.727 -333.03224 152163.41 Loop time of 256.134 on 32 procs for 17732 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2011521 -76500.3957002 -76463.7265143 Force two-norm initial, final = 339.529 57.3422 Force max component initial, final = 323.309 41.7884 Final line search alpha, max atom move = 0.000244141 0.0102022 Iterations, force evaluations = 17732 49242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.01 | 178.66 | 194.48 | 120.8 | 69.75 Neigh | 14.086 | 30.41 | 35.77 | 137.6 | 11.87 Comm | 16.852 | 34.359 | 77.963 | 365.5 | 13.41 Output | 0.017244 | 0.017704 | 0.019076 | 0.2 | 0.01 Modify | 0.073723 | 0.12662 | 0.18289 | 10.5 | 0.05 Other | | 12.56 | | | 4.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 16664 Dangerous builds = 13661 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21728 0 -76500.396 0 -76500.396 0.023281739 152163.41 21800 0 -76500.396 0 -76500.396 -0.0022358471 152163.41 21900 0 -76500.396 0 -76500.396 0.0058562713 152163.41 22000 0 -76500.396 0 -76500.396 -0.013071511 152163.41 22100 0 -76500.396 0 -76500.396 -0.026665798 152163.41 22200 0 -76500.396 0 -76500.396 0.027262476 152163.4 22300 0 -76500.396 0 -76500.396 -0.0073858399 152163.41 22400 0 -76500.396 0 -76500.396 0.034276037 152163.4 22500 0 -76500.396 0 -76500.396 0.084899685 152163.4 22600 0 -76500.396 0 -76500.396 -0.050094636 152163.41 22700 0 -76500.396 0 -76500.396 -0.003619087 152163.41 22800 0 -76500.396 0 -76500.396 -0.00030959133 152163.41 22900 0 -76500.396 0 -76500.396 -0.23951332 152163.42 23000 0 -76500.396 0 -76500.396 0.25763252 152163.39 23100 0 -76500.396 0 -76500.396 -0.021827132 152163.41 23200 0 -76500.396 0 -76500.396 0.019770687 152163.4 23300 0 -76500.396 0 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-76500.396 0 -76500.396 0.0053296693 152163.4 36300 0 -76500.396 0 -76500.396 -0.0035965285 152163.4 36400 0 -76500.396 0 -76500.396 -0.0029303771 152163.4 36500 0 -76500.396 0 -76500.396 -0.00039092355 152163.4 36600 0 -76500.396 0 -76500.396 0.019459498 152163.4 36700 0 -76500.396 0 -76500.396 -0.015075582 152163.4 36800 0 -76500.396 0 -76500.396 0.021969576 152163.4 36900 0 -76500.396 0 -76500.396 0.0089061741 152163.4 37000 0 -76500.396 0 -76500.396 -0.0015043282 152163.4 37100 0 -76500.396 0 -76500.396 -0.0031202969 152163.4 37200 0 -76500.396 0 -76500.396 -0.016473478 152163.4 37300 0 -76500.396 0 -76500.396 -0.0058074591 152163.4 37400 0 -76500.396 0 -76500.396 0.063780553 152163.4 37500 0 -76500.396 0 -76500.396 -0.0228384 152163.41 37600 0 -76500.396 0 -76500.396 -0.00059744939 152163.4 37700 0 -76500.396 0 -76500.396 0.071132205 152163.4 37800 0 -76500.396 0 -76500.396 0.0056040945 152163.4 37900 0 -76500.396 0 -76500.396 -0.063044879 152163.41 38000 0 -76500.396 0 -76500.396 0.003061533 152163.4 38100 0 -76500.396 0 -76500.396 -0.10880552 152163.41 38200 0 -76500.396 0 -76500.396 -0.00059174648 152163.4 38300 0 -76500.396 0 -76500.396 0.016011581 152163.4 38321 0 -76500.396 0 -76500.396 -2.6483654e-05 152163.4 Loop time of 200.029 on 32 procs for 16593 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3957002 -76500.3957015 -76500.3957015 Force two-norm initial, final = 0.00636631 9.6499e-05 Force max component initial, final = 0.00448434 2.6741e-05 Final line search alpha, max atom move = 1 2.6741e-05 Iterations, force evaluations = 16593 41480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.4 | 148.27 | 163.65 | 136.2 | 74.12 Neigh | 6.1293 | 13.231 | 15.552 | 90.8 | 6.61 Comm | 12.295 | 27.708 | 64.272 | 341.8 | 13.85 Output | 0.016286 | 0.016467 | 0.01772 | 0.2 | 0.01 Modify | 0.061856 | 0.11128 | 0.17904 | 10.6 | 0.06 Other | | 10.7 | | | 5.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 7248 Dangerous builds = 4628 print "GAMMA: $a $b ${ener}" GAMMA: 2 25 -76500.3957015063 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 26*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-26y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76204.265 0 -76204.265 3783.7287 100 0 -76492.902 0 -76492.902 -4070.8343 200 0 -76498.6 0 -76498.6 -3933.7403 300 0 -76499.748 0 -76499.748 -1917.2922 400 0 -76499.866 0 -76499.866 -1453.6407 500 0 -76499.984 0 -76499.984 -891.26587 600 0 -76500.018 0 -76500.018 -752.49721 700 0 -76500.046 0 -76500.046 -533.05389 800 0 -76500.114 0 -76500.114 502.2838 900 0 -76500.12 0 -76500.12 535.31032 1000 0 -76500.122 0 -76500.122 551.9496 1100 0 -76500.122 0 -76500.122 573.3404 1200 0 -76500.124 0 -76500.124 706.57633 1300 0 -76500.124 0 -76500.124 732.02734 1400 0 -76500.124 0 -76500.124 736.97126 1500 0 -76500.124 0 -76500.124 745.14348 1600 0 -76500.124 0 -76500.124 747.08224 1700 0 -76500.124 0 -76500.124 751.56616 1800 0 -76500.124 0 -76500.124 753.57044 1900 0 -76500.124 0 -76500.124 763.81025 2000 0 -76500.124 0 -76500.124 769.06266 2100 0 -76500.124 0 -76500.124 771.93396 2200 0 -76500.124 0 -76500.124 772.5212 2300 0 -76500.124 0 -76500.124 773.21045 2400 0 -76500.124 0 -76500.124 774.06143 2500 0 -76500.124 0 -76500.124 774.73073 2600 0 -76500.124 0 -76500.124 774.80445 2671 0 -76500.124 0 -76500.124 774.73235 Loop time of 47.3933 on 32 procs for 2671 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76204.2654268 -76500.1239046 -76500.1239046 Force two-norm initial, final = 169.721 8.61514e-05 Force max component initial, final = 21.3067 1.47918e-05 Final line search alpha, max atom move = 1 1.47918e-05 Iterations, force evaluations = 2671 10956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.725 | 38.701 | 43.392 | 85.5 | 81.66 Neigh | 0.0016949 | 0.0036912 | 0.0044892 | 1.5 | 0.01 Comm | 2.8973 | 7.0761 | 16.51 | 176.2 | 14.93 Output | 0.0025113 | 0.0025877 | 0.0027878 | 0.1 | 0.01 Modify | 0.015885 | 0.030709 | 0.046733 | 5.7 | 0.06 Other | | 1.579 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2597.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34062.8 ave 39727 max 17789 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090008 Ave neighs/atom = 126.158 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2671 0 -76500.124 0 -76500.124 774.73235 2672 0 -76500.124 0 -76500.124 774.73335 Loop time of 0.0257102 on 32 procs for 1 steps with 8640 atoms 52.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1239046 -76500.1239046 -76500.1239046 Force two-norm initial, final = 8.61514e-05 9.66126e-05 Force max component initial, final = 1.47918e-05 1.90467e-05 Final line search alpha, max atom move = 1 1.90467e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079691 | 0.011286 | 0.012586 | 1.5 | 43.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089216 | 0.0020677 | 0.0050907 | 3.3 | 8.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.2403e-06 | 1.7166e-05 | 0.1 | 0.03 Other | | 0.01235 | | | 48.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39741 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2672 0 -76500.124 0 -76500.124 774.73335 152119.73 2700 0 -76500.319 0 -76500.319 -0.19066381 152163.01 2800 0 -76500.32 0 -76500.32 -1.1460527 152162.91 2900 0 -76500.32 0 -76500.32 0.080491426 152162.97 3000 0 -76500.32 0 -76500.32 1.3230081 152163.11 3100 0 -76500.32 0 -76500.32 0.36844883 152163.02 3200 0 -76500.32 0 -76500.32 -0.14532673 152163.06 3300 0 -76500.32 0 -76500.32 0.95604293 152163.03 3400 0 -76500.32 0 -76500.32 -0.45031881 152163.11 3500 0 -76500.32 0 -76500.32 0.96426401 152163.26 3600 0 -76500.321 0 -76500.321 -0.57437903 152163.33 3700 0 -76500.321 0 -76500.321 1.0007631 152163.28 3800 0 -76500.321 0 -76500.321 0.034764453 152163.33 3900 0 -76500.321 0 -76500.321 0.33592316 152163.32 4000 0 -76500.321 0 -76500.321 -0.45745455 152163.37 4100 0 -76500.321 0 -76500.321 -0.14335329 152163.35 4200 0 -76500.321 0 -76500.321 -0.24689293 152163.36 4300 0 -76500.321 0 -76500.321 -0.76548338 152163.39 4400 0 -76500.321 0 -76500.321 -0.023917889 152163.37 4500 0 -76500.321 0 -76500.321 0.067762128 152163.37 4600 0 -76500.321 0 -76500.321 -0.55094551 152163.41 4700 0 -76500.321 0 -76500.321 -0.037569239 152163.4 4800 0 -76500.321 0 -76500.321 -1.6146026 152163.49 4900 0 -76500.321 0 -76500.321 0.024059817 152163.4 5000 0 -76500.321 0 -76500.321 -0.098715456 152163.41 5100 0 -76500.321 0 -76500.321 0.4152049 152163.38 5200 0 -76500.321 0 -76500.321 0.084600247 152163.4 5300 0 -76500.321 0 -76500.321 0.074712634 152163.41 5400 0 -76500.321 0 -76500.321 0.24917897 152163.4 5500 0 -76500.321 0 -76500.321 -0.99978482 152163.47 5600 0 -76500.321 0 -76500.321 -0.032968238 152163.43 5700 0 -76500.321 0 -76500.321 0.016817912 152163.44 5800 0 -76500.321 0 -76500.321 -0.0060472099 152163.45 5900 0 -76500.321 0 -76500.321 -0.0067059808 152163.45 6000 0 -76500.321 0 -76500.321 -0.023681704 152163.48 6100 0 -76500.321 0 -76500.321 0.069614448 152163.47 6200 0 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8100 0 -76500.321 0 -76500.321 -0.092638143 152163.57 8200 0 -76500.321 0 -76500.321 0.57012338 152163.54 8300 0 -76500.321 0 -76500.321 -0.006842939 152163.58 8400 0 -76500.321 0 -76500.321 0.066231268 152163.58 8500 0 -76500.321 0 -76500.321 0.10898194 152163.58 8600 0 -76500.321 0 -76500.321 0.065481951 152163.58 8700 0 -76500.321 0 -76500.321 0.072297638 152163.58 8800 0 -76500.321 0 -76500.321 0.18554335 152163.57 8900 0 -76500.321 0 -76500.321 0.029902188 152163.58 9000 0 -76500.321 0 -76500.321 0.097655506 152163.58 9100 0 -76500.321 0 -76500.321 0.076413766 152163.58 9200 0 -76500.321 0 -76500.321 0.098963735 152163.58 9300 0 -76500.321 0 -76500.321 0.094397804 152163.58 9400 0 -76500.321 0 -76500.321 0.12252613 152163.58 9500 0 -76500.321 0 -76500.321 0.065172739 152163.58 9600 0 -76500.321 0 -76500.321 0.11834496 152163.58 9700 0 -76500.321 0 -76500.321 0.082404758 152163.58 9800 0 -76500.321 0 -76500.321 0.036093131 152163.58 9900 0 -76500.321 0 -76500.321 0.051083561 152163.58 10000 0 -76500.321 0 -76500.321 0.12128562 152163.58 10100 0 -76500.321 0 -76500.321 0.11500492 152163.58 10200 0 -76500.321 0 -76500.321 0.12291644 152163.58 10300 0 -76500.321 0 -76500.321 0.069676723 152163.58 10400 0 -76500.321 0 -76500.321 0.030547066 152163.58 10500 0 -76500.321 0 -76500.321 0.018511504 152163.58 10600 0 -76500.321 0 -76500.321 0.22277758 152163.57 10700 0 -76500.321 0 -76500.321 0.031534653 152163.58 10800 0 -76500.321 0 -76500.321 0.049270303 152163.58 10900 0 -76500.321 0 -76500.321 0.029498308 152163.59 11000 0 -76500.321 0 -76500.321 0.10116655 152163.58 11100 0 -76500.321 0 -76500.321 0.11673983 152163.58 11200 0 -76500.321 0 -76500.321 0.030155384 152163.59 11300 0 -76500.321 0 -76500.321 0.067288129 152163.58 11400 0 -76500.321 0 -76500.321 0.067484546 152163.58 11500 0 -76500.321 0 -76500.321 0.067745345 152163.58 11600 0 -76500.321 0 -76500.321 0.075633595 152163.58 11700 0 -76500.321 0 -76500.321 0.033733519 152163.59 11800 0 -76500.321 0 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-76500.321 0 -76500.321 0.22567537 152163.59 23200 0 -76500.321 0 -76500.321 0.074022527 152163.6 23300 0 -76500.321 0 -76500.321 0.071733646 152163.6 23400 0 -76500.321 0 -76500.321 -0.37264759 152163.63 23500 0 -76500.321 0 -76500.321 -0.15833781 152163.62 23600 0 -76500.321 0 -76500.321 0.017793822 152163.61 23700 0 -76500.321 0 -76500.321 -0.072824781 152163.61 23800 0 -76500.321 0 -76500.321 0.080117685 152163.61 23900 0 -76500.321 0 -76500.321 -0.12473365 152163.61 24000 0 -76500.321 0 -76500.321 0.032627719 152163.61 24100 0 -76500.321 0 -76500.321 -0.052085077 152163.61 24200 0 -76500.321 0 -76500.321 0.020058804 152163.61 24300 0 -76500.321 0 -76500.321 -0.07842933 152163.61 24400 0 -76500.321 0 -76500.321 -0.034816494 152163.61 24500 0 -76500.321 0 -76500.321 0.36231184 152163.59 24600 0 -76500.321 0 -76500.321 0.023547844 152163.61 24700 0 -76500.321 0 -76500.321 -0.13209916 152163.62 24800 0 -76500.321 0 -76500.321 -0.00058914538 152163.61 24900 0 -76500.321 0 -76500.321 0.0042228403 152163.61 25000 0 -76500.321 0 -76500.321 0.063709801 152163.61 25100 0 -76500.321 0 -76500.321 0.0056086915 152163.61 25200 0 -76500.321 0 -76500.321 -0.089148152 152163.62 25300 0 -76500.321 0 -76500.321 0.026214779 152163.61 25400 0 -76500.321 0 -76500.321 -0.016320594 152163.61 25500 0 -76500.321 0 -76500.321 0.10599672 152163.62 25600 0 -76500.321 0 -76500.321 -0.032908156 152163.63 25700 0 -76500.321 0 -76500.321 0.0016575884 152163.63 25800 0 -76500.321 0 -76500.321 -0.00077463227 152163.63 25900 0 -76500.321 0 -76500.321 -0.0015423294 152163.63 26000 0 -76500.321 0 -76500.321 -0.026598553 152163.63 26100 0 -76500.321 0 -76500.321 -0.024427339 152163.63 26200 0 -76500.321 0 -76500.321 -0.054995144 152163.63 26300 0 -76500.321 0 -76500.321 -0.00090965228 152163.63 26400 0 -76500.321 0 -76500.321 -0.012065556 152163.63 26500 0 -76500.321 0 -76500.321 0.024493704 152163.63 26600 0 -76500.321 0 -76500.321 -0.0073180357 152163.63 26700 0 -76500.321 0 -76500.321 0.022318258 152163.63 26800 0 -76500.321 0 -76500.321 -0.029994883 152163.63 26900 0 -76500.321 0 -76500.321 -0.04604468 152163.63 27000 0 -76500.321 0 -76500.321 -0.0048133988 152163.63 27100 0 -76500.321 0 -76500.321 -0.0027107639 152163.63 27200 0 -76500.321 0 -76500.321 -0.0055889505 152163.63 27300 0 -76500.321 0 -76500.321 -0.044376135 152163.63 27400 0 -76500.321 0 -76500.321 -0.00048837382 152163.63 27500 0 -76500.321 0 -76500.321 0.00081487955 152163.63 27600 0 -76500.321 0 -76500.321 0.0011153534 152163.63 27700 0 -76500.321 0 -76500.321 0.0018790084 152163.63 27800 0 -76500.321 0 -76500.321 -0.40042629 152163.65 27900 0 -76500.321 0 -76500.321 -0.14086586 152163.64 28000 0 -76500.321 0 -76500.321 0.012631036 152163.63 28100 0 -76500.321 0 -76500.321 -0.0026472342 152163.63 28200 0 -76500.321 0 -76500.321 -0.060259683 152163.63 28300 0 -76500.321 0 -76500.321 -0.0037456515 152163.63 28400 0 -76500.321 0 -76500.321 0.13028194 152163.62 28500 0 -76500.321 0 -76500.321 -0.034125163 152163.63 28600 0 -76500.321 0 -76500.321 -0.010277027 152163.63 28700 0 -76500.321 0 -76500.321 0.25683276 152163.62 28800 0 -76500.321 0 -76500.321 0.039896011 152163.63 28900 0 -76500.321 0 -76500.321 -0.014450412 152163.63 29000 0 -76500.321 0 -76500.321 0.0079121143 152163.63 29100 0 -76500.321 0 -76500.321 -0.0090777758 152163.63 29200 0 -76500.321 0 -76500.321 -0.0066611978 152163.63 29300 0 -76500.321 0 -76500.321 0.073732429 152163.63 29400 0 -76500.321 0 -76500.321 0.14248484 152163.62 29500 0 -76500.321 0 -76500.321 -0.0014825036 152163.63 29600 0 -76500.321 0 -76500.321 -0.0045956588 152163.63 29700 0 -76500.321 0 -76500.321 -0.0010525468 152163.63 29800 0 -76500.321 0 -76500.321 0.035525938 152163.63 29900 0 -76500.321 0 -76500.321 0.031323003 152163.63 30000 0 -76500.321 0 -76500.321 0.028501055 152163.63 30100 0 -76500.321 0 -76500.321 -0.010700249 152163.63 30200 0 -76500.321 0 -76500.321 -0.0007666379 152163.63 30300 0 -76500.321 0 -76500.321 -0.00040501724 152163.63 30400 0 -76500.321 0 -76500.321 -0.0025002945 152163.63 30500 0 -76500.321 0 -76500.321 0.026278882 152163.63 30600 0 -76500.321 0 -76500.321 -0.046784223 152163.63 30700 0 -76500.321 0 -76500.321 0.096310711 152163.62 30800 0 -76500.321 0 -76500.321 0.303206 152163.61 30900 0 -76500.321 0 -76500.321 0.0023132965 152163.63 31000 0 -76500.321 0 -76500.321 -0.0052648725 152163.63 31100 0 -76500.321 0 -76500.321 -0.044002851 152163.63 31200 0 -76500.321 0 -76500.321 0.0021853416 152163.63 31300 0 -76500.321 0 -76500.321 0.02671776 152163.63 31400 0 -76500.321 0 -76500.321 0.17455169 152163.62 31500 0 -76500.321 0 -76500.321 0.04230926 152163.63 31600 0 -76500.321 0 -76500.321 0.036939178 152163.63 31700 0 -76500.321 0 -76500.321 0.017134693 152163.63 31800 0 -76500.321 0 -76500.321 0.011564061 152163.63 31900 0 -76500.321 0 -76500.321 -0.041469066 152163.63 32000 0 -76500.321 0 -76500.321 0.064443739 152163.63 32100 0 -76500.321 0 -76500.321 -0.012499334 152163.63 32200 0 -76500.321 0 -76500.321 -0.0046830173 152163.63 32300 0 -76500.321 0 -76500.321 0.0069177492 152163.63 32400 0 -76500.321 0 -76500.321 0.029168309 152163.63 32500 0 -76500.321 0 -76500.321 -0.021755902 152163.63 32600 0 -76500.321 0 -76500.321 -0.00054413434 152163.63 32672 0 -76500.321 0 -76500.321 -0.023195506 152163.63 Loop time of 418.247 on 32 procs for 30000 steps with 8640 atoms 81.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76500.1239046 -76500.3207982 -76500.3207982 Force two-norm initial, final = 341.459 0.00423455 Force max component initial, final = 325.098 0.00304032 Final line search alpha, max atom move = 1 0.00304032 Iterations, force evaluations = 30000 74441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.66 | 274.58 | 296.34 | 113.5 | 65.65 Neigh | 32.374 | 69.889 | 82.247 | 208.6 | 16.71 Comm | 27.254 | 54.437 | 121.01 | 443.4 | 13.02 Output | 0.029671 | 0.030013 | 0.032187 | 0.3 | 0.01 Modify | 0.11319 | 0.20382 | 0.30885 | 13.5 | 0.05 Other | | 19.11 | | | 4.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 38298 Dangerous builds = 34923 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32672 0 -76500.321 0 -76500.321 -0.023195506 152163.63 32700 0 -76500.321 0 -76500.321 -0.016617961 152163.63 32800 0 -76500.321 0 -76500.321 0.013953888 152163.63 32900 0 -76500.321 0 -76500.321 -0.07186937 152163.64 33000 0 -76500.321 0 -76500.321 0.0099305642 152163.63 33100 0 -76500.321 0 -76500.321 -0.07854539 152163.64 33200 0 -76500.321 0 -76500.321 0.2119177 152163.62 33300 0 -76500.321 0 -76500.321 -0.0019513153 152163.63 33400 0 -76500.321 0 -76500.321 -0.12202828 152163.64 33500 0 -76500.321 0 -76500.321 0.0049357448 152163.63 33600 0 -76500.321 0 -76500.321 -0.012406345 152163.63 33700 0 -76500.321 0 -76500.321 0.021344726 152163.63 33800 0 -76500.321 0 -76500.321 0.016741611 152163.63 33900 0 -76500.321 0 -76500.321 0.012637189 152163.63 34000 0 -76500.321 0 -76500.321 0.075390434 152163.63 34100 0 -76500.321 0 -76500.321 -0.0020073314 152163.63 34200 0 -76500.321 0 -76500.321 -0.009289259 152163.64 34300 0 -76500.321 0 -76500.321 -0.032298407 152163.63 34400 0 -76500.321 0 -76500.321 -0.0062449449 152163.63 34500 0 -76500.321 0 -76500.321 0.0050873572 152163.63 34600 0 -76500.321 0 -76500.321 0.003007592 152163.63 34700 0 -76500.321 0 -76500.321 0.087225195 152163.62 34800 0 -76500.321 0 -76500.321 8.4210715e-05 152163.63 34900 0 -76500.321 0 -76500.321 -0.049680652 152163.63 35000 0 -76500.321 0 -76500.321 0.12635917 152163.62 35100 0 -76500.321 0 -76500.321 -0.0030301979 152163.63 35200 0 -76500.321 0 -76500.321 0.0013318579 152163.63 35300 0 -76500.321 0 -76500.321 -0.0070099343 152163.63 35400 0 -76500.321 0 -76500.321 0.00021567928 152163.63 35500 0 -76500.321 0 -76500.321 0.027772537 152163.63 35600 0 -76500.321 0 -76500.321 -0.052006829 152163.63 35700 0 -76500.321 0 -76500.321 -0.16773036 152163.64 35800 0 -76500.321 0 -76500.321 0.00094250989 152163.63 35900 0 -76500.321 0 -76500.321 0.0091103714 152163.63 36000 0 -76500.321 0 -76500.321 0.016023676 152163.63 36100 0 -76500.321 0 -76500.321 -0.46532901 152163.65 36183 0 -76500.321 0 -76500.321 -0.061823072 152163.63 Loop time of 41.9722 on 32 procs for 3511 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.3207982 -76500.3207986 -76500.3207986 Force two-norm initial, final = 0.00423328 0.0165502 Force max component initial, final = 0.00303984 0.011891 Final line search alpha, max atom move = 6.33346e-05 7.53109e-07 Iterations, force evaluations = 3511 8695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.915 | 31.07 | 34.268 | 62.6 | 74.03 Neigh | 1.2627 | 2.7252 | 3.205 | 41.2 | 6.49 Comm | 2.549 | 5.7885 | 13.494 | 157.7 | 13.79 Output | 0.003449 | 0.0035171 | 0.003798 | 0.1 | 0.01 Modify | 0.012992 | 0.024828 | 0.039916 | 5.3 | 0.06 Other | | 2.36 | | | 5.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17944 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1494 Dangerous builds = 939 print "GAMMA: $a $b ${ener}" GAMMA: 2 26 -76500.3207985859 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 27*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-27y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76218.048 0 -76218.048 3693.8373 100 0 -76491.69 0 -76491.69 -3873.4668 200 0 -76497.585 0 -76497.585 -4283.7838 300 0 -76498.61 0 -76498.61 -3487.1988 400 0 -76499.661 0 -76499.661 -1706.5706 500 0 -76499.723 0 -76499.723 -1506.73 600 0 -76499.919 0 -76499.919 -591.31137 700 0 -76499.948 0 -76499.948 -360.04476 800 0 -76499.957 0 -76499.957 -249.72649 900 0 -76500.008 0 -76500.008 677.81631 1000 0 -76500.009 0 -76500.009 687.4866 1100 0 -76500.009 0 -76500.009 719.46536 1200 0 -76500.01 0 -76500.01 728.19701 1300 0 -76500.01 0 -76500.01 739.06114 1400 0 -76500.01 0 -76500.01 744.77444 1500 0 -76500.01 0 -76500.01 749.83069 1600 0 -76500.01 0 -76500.01 785.59731 1700 0 -76500.01 0 -76500.01 784.01912 1800 0 -76500.01 0 -76500.01 783.51603 1900 0 -76500.01 0 -76500.01 781.41349 2000 0 -76500.01 0 -76500.01 781.11813 2100 0 -76500.01 0 -76500.01 779.375 2200 0 -76500.01 0 -76500.01 778.67553 2300 0 -76500.01 0 -76500.01 778.57317 2400 0 -76500.01 0 -76500.01 778.43368 2500 0 -76500.01 0 -76500.01 778.31761 2600 0 -76500.01 0 -76500.01 778.30985 2700 0 -76500.01 0 -76500.01 778.3289 2760 0 -76500.01 0 -76500.01 778.33916 Loop time of 48.066 on 32 procs for 2760 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76218.0480267 -76500.009794 -76500.009794 Force two-norm initial, final = 162.877 9.99874e-05 Force max component initial, final = 20.001 1.06692e-05 Final line search alpha, max atom move = 1 1.06692e-05 Iterations, force evaluations = 2760 11046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.157 | 39.111 | 43.846 | 85.9 | 81.37 Neigh | 0.001647 | 0.0036826 | 0.0044911 | 1.5 | 0.01 Comm | 3.0263 | 7.1674 | 16.31 | 174.0 | 14.91 Output | 0.0026577 | 0.0027207 | 0.0029314 | 0.1 | 0.01 Modify | 0.015629 | 0.029453 | 0.044511 | 5.4 | 0.06 Other | | 1.752 | | | 3.64 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059 ave 39710 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2760 0 -76500.01 0 -76500.01 778.33916 2762 0 -76500.01 0 -76500.01 778.3375 Loop time of 0.0342644 on 32 procs for 2 steps with 8640 atoms 60.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.009794 -76500.009794 -76500.009794 Force two-norm initial, final = 9.99874e-05 5.3964e-05 Force max component initial, final = 1.06692e-05 1.16814e-05 Final line search alpha, max atom move = 1 1.16814e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013256 | 0.018328 | 0.020322 | 1.9 | 53.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015745 | 0.0033949 | 0.007962 | 3.9 | 9.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.3672e-05 | 2.2411e-05 | 0.1 | 0.04 Other | | 0.01253 | | | 36.56 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39745 max 18128 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2762 0 -76500.01 0 -76500.01 778.3375 152119.73 2800 0 -76500.207 0 -76500.207 0.29184718 152163.39 2900 0 -76500.208 0 -76500.208 -0.51260815 152163.22 3000 0 -76500.208 0 -76500.208 -0.50355028 152163.22 3100 0 -76500.208 0 -76500.208 0.10871599 152163.17 3200 0 -76500.208 0 -76500.208 2.5037779 152163.14 3300 0 -76500.208 0 -76500.208 0.050267229 152163.27 3400 0 -76500.208 0 -76500.208 -1.4267989 152163.4 3500 0 -76500.208 0 -76500.208 3.2225118 152163.23 3600 0 -76500.208 0 -76500.208 2.0154508 152163.25 3700 0 -76500.208 0 -76500.208 -0.55733381 152163.45 3800 0 -76500.208 0 -76500.208 1.6511089 152163.34 3900 0 -76500.208 0 -76500.208 0.13369961 152163.46 4000 0 -76500.208 0 -76500.208 2.0402708 152163.37 4100 0 -76500.208 0 -76500.208 0.091408029 152163.51 4200 0 -76500.209 0 -76500.209 -10.876495 152164.13 4300 0 -76500.209 0 -76500.209 -0.095134162 152163.56 4400 0 -76500.209 0 -76500.209 -0.62491533 152163.68 4500 0 -76500.209 0 -76500.209 -1.0654573 152163.66 4600 0 -76500.209 0 -76500.209 0.11005968 152163.6 4700 0 -76500.209 0 -76500.209 0.71446531 152163.57 4800 0 -76500.209 0 -76500.209 3.1722073 152163.63 4900 0 -76500.209 0 -76500.209 -0.033274762 152163.78 5000 0 -76500.209 0 -76500.209 -0.0081522365 152163.77 5100 0 -76500.209 0 -76500.209 -0.014910021 152163.79 5200 0 -76500.209 0 -76500.209 0.62945199 152163.75 5300 0 -76500.209 0 -76500.209 0.40106769 152163.77 5400 0 -76500.209 0 -76500.209 0.0070635677 152163.79 5500 0 -76500.209 0 -76500.209 0.022303059 152163.79 5600 0 -76500.209 0 -76500.209 1.5796191 152163.71 5700 0 -76500.209 0 -76500.209 -0.066062772 152163.8 5800 0 -76500.209 0 -76500.209 -0.09593377 152163.8 5900 0 -76500.209 0 -76500.209 4.8551802 152163.53 6000 0 -76500.209 0 -76500.209 0.49759258 152163.77 6100 0 -76500.209 0 -76500.209 0.15325868 152163.79 6200 0 -76500.209 0 -76500.209 0.079239305 152163.79 6300 0 -76500.209 0 -76500.209 0.034086193 152163.8 6400 0 -76500.209 0 -76500.209 0.61420903 152163.77 6500 0 -76500.209 0 -76500.209 0.076257583 152163.81 6600 0 -76500.209 0 -76500.209 0.0012541899 152163.81 6700 0 -76500.209 0 -76500.209 0.089820246 152163.81 6800 0 -76500.209 0 -76500.209 0.081960655 152163.81 6900 0 -76500.209 0 -76500.209 0.62300129 152163.78 7000 0 -76500.209 0 -76500.209 0.20601042 152163.81 7100 0 -76500.209 0 -76500.209 0.54573986 152163.78 7200 0 -76500.209 0 -76500.209 0.095151125 152163.81 7300 0 -76500.209 0 -76500.209 0.12294357 152163.81 7400 0 -76500.209 0 -76500.209 0.199621 152163.81 7500 0 -76500.209 0 -76500.209 0.15298304 152163.81 7600 0 -76500.209 0 -76500.209 0.24924716 152163.8 7700 0 -76500.209 0 -76500.209 0.084294648 152163.82 7800 0 -76500.209 0 -76500.209 0.29738649 152163.8 7900 0 -76500.209 0 -76500.209 0.07938773 152163.81 8000 0 -76500.209 0 -76500.209 0.071861207 152163.82 8100 0 -76500.209 0 -76500.209 0.070359276 152163.82 8200 0 -76500.209 0 -76500.209 0.073369073 152163.82 8300 0 -76500.209 0 -76500.209 0.10011288 152163.81 8400 0 -76500.209 0 -76500.209 0.2684718 152163.81 8500 0 -76500.209 0 -76500.209 0.13915508 152163.81 8600 0 -76500.209 0 -76500.209 0.162851 152163.81 8700 0 -76500.209 0 -76500.209 0.19051381 152163.81 8800 0 -76500.209 0 -76500.209 0.32561007 152163.8 8900 0 -76500.209 0 -76500.209 0.1001257 152163.82 9000 0 -76500.209 0 -76500.209 0.36708418 152163.8 9100 0 -76500.209 0 -76500.209 0.18307127 152163.81 9200 0 -76500.209 0 -76500.209 0.10955603 152163.81 9300 0 -76500.209 0 -76500.209 0.35882783 152163.8 9400 0 -76500.209 0 -76500.209 0.1936846 152163.81 9500 0 -76500.209 0 -76500.209 0.062511357 152163.82 9600 0 -76500.209 0 -76500.209 0.051584204 152163.82 9700 0 -76500.209 0 -76500.209 0.060247333 152163.82 9800 0 -76500.209 0 -76500.209 0.054875983 152163.82 9900 0 -76500.209 0 -76500.209 0.045962687 152163.82 10000 0 -76500.209 0 -76500.209 0.33634969 152163.8 10100 0 -76500.209 0 -76500.209 0.19217639 152163.81 10200 0 -76500.209 0 -76500.209 0.086953445 152163.82 10300 0 -76500.209 0 -76500.209 0.057437385 152163.82 10400 0 -76500.209 0 -76500.209 0.094275379 152163.82 10500 0 -76500.209 0 -76500.209 0.090793578 152163.82 10600 0 -76500.209 0 -76500.209 0.099248838 152163.82 10700 0 -76500.209 0 -76500.209 0.079259273 152163.82 10800 0 -76500.209 0 -76500.209 0.13369694 152163.81 10900 0 -76500.209 0 -76500.209 0.089128094 152163.82 11000 0 -76500.209 0 -76500.209 0.15329164 152163.81 11100 0 -76500.209 0 -76500.209 0.061018831 152163.82 11200 0 -76500.209 0 -76500.209 0.19391372 152163.81 11300 0 -76500.209 0 -76500.209 0.072725924 152163.82 11400 0 -76500.209 0 -76500.209 0.25681796 152163.81 11435 0 -76463.537 0 -76463.537 -333.64326 152163.84 Loop time of 128.41 on 32 procs for 8673 steps with 8640 atoms 81.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.009794 -76500.2087631 -76463.5369516 Force two-norm initial, final = 343.203 57.4369 Force max component initial, final = 326.735 41.822 Final line search alpha, max atom move = 4.61237e-06 0.000192898 Iterations, force evaluations = 8673 22251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.368 | 82.47 | 88.718 | 55.8 | 64.22 Neigh | 10.564 | 23.385 | 27.528 | 120.8 | 18.21 Comm | 8.4724 | 16.693 | 36.32 | 240.0 | 13.00 Output | 0.008579 | 0.0086962 | 0.0093274 | 0.1 | 0.01 Modify | 0.034989 | 0.063219 | 0.099443 | 7.7 | 0.05 Other | | 5.79 | | | 4.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.1 ave 39746 max 18128 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089954 Ave neighs/atom = 126.152 Neighbor list builds = 12831 Dangerous builds = 11875 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11435 0 -76500.209 0 -76500.209 -0.24124633 152163.84 11500 0 -76500.209 0 -76500.209 0.061440735 152163.82 11600 0 -76500.209 0 -76500.209 -0.10946513 152163.83 11700 0 -76500.209 0 -76500.209 0.098697237 152163.82 11800 0 -76500.209 0 -76500.209 -0.0019255113 152163.82 11900 0 -76500.209 0 -76500.209 -0.00038458897 152163.82 12000 0 -76500.209 0 -76500.209 0.14351002 152163.82 12100 0 -76500.209 0 -76500.209 0.01108848 152163.82 12200 0 -76500.209 0 -76500.209 -0.18765278 152163.83 12300 0 -76500.209 0 -76500.209 -0.018039226 152163.83 12400 0 -76500.209 0 -76500.209 -0.094273849 152163.84 12500 0 -76500.209 0 -76500.209 0.026424542 152163.83 12600 0 -76500.209 0 -76500.209 0.0047677591 152163.83 12700 0 -76500.209 0 -76500.209 0.25561348 152163.82 12800 0 -76500.209 0 -76500.209 -0.22615094 152163.84 12900 0 -76500.209 0 -76500.209 0.056635395 152163.83 13000 0 -76500.209 0 -76500.209 0.011856637 152163.83 13100 0 -76500.209 0 -76500.209 0.096313299 152163.83 13200 0 -76500.209 0 -76500.209 -0.14086522 152163.84 13300 0 -76500.209 0 -76500.209 -0.4355912 152163.86 13400 0 -76500.209 0 -76500.209 -0.16476344 152163.84 13500 0 -76500.209 0 -76500.209 0.014906004 152163.83 13600 0 -76500.209 0 -76500.209 0.0065198024 152163.83 13700 0 -76500.209 0 -76500.209 0.098382217 152163.83 13800 0 -76500.209 0 -76500.209 0.042890482 152163.83 13900 0 -76500.209 0 -76500.209 -0.10501888 152163.84 14000 0 -76500.209 0 -76500.209 -0.061098719 152163.84 14100 0 -76500.209 0 -76500.209 0.18958178 152163.82 14200 0 -76500.209 0 -76500.209 -0.0025500062 152163.84 14300 0 -76500.209 0 -76500.209 0.0029828858 152163.84 14400 0 -76500.209 0 -76500.209 -0.0061994548 152163.85 14500 0 -76500.209 0 -76500.209 0.025738475 152163.85 14600 0 -76500.209 0 -76500.209 -0.021813256 152163.85 14700 0 -76500.209 0 -76500.209 -0.0014835169 152163.85 14800 0 -76500.209 0 -76500.209 -0.016935814 152163.85 14900 0 -76500.209 0 -76500.209 0.0066340823 152163.85 15000 0 -76500.209 0 -76500.209 -0.083179584 152163.85 15100 0 -76500.209 0 -76500.209 0.040122215 152163.85 15200 0 -76500.209 0 -76500.209 0.0024492757 152163.85 15300 0 -76500.209 0 -76500.209 -0.0064342449 152163.85 15400 0 -76500.209 0 -76500.209 -0.050347173 152163.85 15500 0 -76500.209 0 -76500.209 0.0041727245 152163.85 15600 0 -76500.209 0 -76500.209 -0.030547532 152163.85 15700 0 -76500.209 0 -76500.209 -0.00074384591 152163.85 15800 0 -76500.209 0 -76500.209 -0.050115063 152163.85 15900 0 -76500.209 0 -76500.209 -0.0016509006 152163.85 16000 0 -76500.209 0 -76500.209 -0.016819623 152163.85 16100 0 -76500.209 0 -76500.209 -0.0053834281 152163.85 16200 0 -76500.209 0 -76500.209 0.0043133788 152163.85 16300 0 -76500.209 0 -76500.209 0.013507008 152163.85 16400 0 -76500.209 0 -76500.209 -0.10196433 152163.86 16500 0 -76500.209 0 -76500.209 -0.00026878231 152163.85 16600 0 -76500.209 0 -76500.209 -0.00083484702 152163.85 16700 0 -76500.209 0 -76500.209 -0.033342206 152163.85 16800 0 -76500.209 0 -76500.209 0.027319528 152163.85 16900 0 -76500.209 0 -76500.209 -0.001413317 152163.85 17000 0 -76500.209 0 -76500.209 -0.074509151 152163.85 17100 0 -76500.209 0 -76500.209 0.025776089 152163.85 17200 0 -76500.209 0 -76500.209 -0.046787808 152163.85 17300 0 -76500.209 0 -76500.209 -0.023021102 152163.85 17400 0 -76500.209 0 -76500.209 0.0021936735 152163.85 17500 0 -76500.209 0 -76500.209 -0.0018327507 152163.85 17600 0 -76500.209 0 -76500.209 -3.8114823e-05 152163.85 17700 0 -76500.209 0 -76500.209 -0.012191069 152163.85 17800 0 -76500.209 0 -76500.209 -0.0047170426 152163.85 17900 0 -76500.209 0 -76500.209 0.042844582 152163.85 18000 0 -76500.209 0 -76500.209 -0.042185514 152163.85 18100 0 -76500.209 0 -76500.209 -0.14673531 152163.86 18200 0 -76500.209 0 -76500.209 0.049907337 152163.85 18299 0 -76500.209 0 -76500.209 0.057227354 152163.85 Loop time of 93.057 on 32 procs for 6864 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2087631 -76500.2088111 -76500.2088111 Force two-norm initial, final = 0.0450925 0.0101686 Force max component initial, final = 0.0401846 0.00852516 Final line search alpha, max atom move = 0.00014433 1.23044e-06 Iterations, force evaluations = 6864 18916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.279 | 68.039 | 74.966 | 89.6 | 73.12 Neigh | 3.1825 | 7.047 | 8.2871 | 66.3 | 7.57 Comm | 5.9663 | 12.985 | 29.513 | 228.9 | 13.95 Output | 0.0066106 | 0.0067892 | 0.0073891 | 0.2 | 0.01 Modify | 0.030238 | 0.052019 | 0.08049 | 6.6 | 0.06 Other | | 4.927 | | | 5.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18128 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 3864 Dangerous builds = 2585 print "GAMMA: $a $b ${ener}" GAMMA: 2 27 -76500.2088111136 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 28*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-28y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76233.563 0 -76233.563 3592.2821 100 0 -76489.893 0 -76489.893 -3649.1381 200 0 -76497.689 0 -76497.689 -4021.5677 300 0 -76498.159 0 -76498.159 -3550.5817 400 0 -76498.645 0 -76498.645 -2997.2436 500 0 -76499.561 0 -76499.561 -1384.3221 600 0 -76499.715 0 -76499.715 -748.50643 700 0 -76499.746 0 -76499.746 -637.62029 800 0 -76499.784 0 -76499.784 -369.28516 900 0 -76499.806 0 -76499.806 -214.54904 1000 0 -76499.814 0 -76499.814 -148.82605 1100 0 -76499.844 0 -76499.844 226.18239 1200 0 -76499.848 0 -76499.848 289.68325 1300 0 -76499.858 0 -76499.858 651.13007 1400 0 -76499.858 0 -76499.858 660.42529 1500 0 -76499.859 0 -76499.859 696.51528 1600 0 -76499.859 0 -76499.859 710.4278 1700 0 -76499.859 0 -76499.859 718.02158 1800 0 -76499.859 0 -76499.859 763.53461 1900 0 -76499.859 0 -76499.859 767.39452 2000 0 -76499.859 0 -76499.859 768.25605 2100 0 -76499.859 0 -76499.859 778.47886 2200 0 -76499.859 0 -76499.859 780.09882 2300 0 -76499.859 0 -76499.859 780.7848 2400 0 -76499.859 0 -76499.859 781.30322 2500 0 -76499.859 0 -76499.859 781.73538 2600 0 -76499.859 0 -76499.859 781.78268 2700 0 -76499.859 0 -76499.859 781.87925 2800 0 -76499.859 0 -76499.859 781.91842 2900 0 -76499.859 0 -76499.859 781.91695 3000 0 -76499.859 0 -76499.859 781.94785 3100 0 -76499.859 0 -76499.859 781.96518 3200 0 -76499.859 0 -76499.859 781.95437 3242 0 -76499.859 0 -76499.859 781.93866 Loop time of 52.2627 on 32 procs for 3242 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76233.5634513 -76499.8589142 -76499.8589142 Force two-norm initial, final = 154.69 9.93173e-05 Force max component initial, final = 18.5366 1.37415e-05 Final line search alpha, max atom move = 1 1.37415e-05 Iterations, force evaluations = 3242 12053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.722 | 42.671 | 47.712 | 89.7 | 81.65 Neigh | 0.0016532 | 0.0036856 | 0.004493 | 1.5 | 0.01 Comm | 3.3051 | 7.7256 | 17.802 | 184.8 | 14.78 Output | 0.003119 | 0.0031721 | 0.0034611 | 0.1 | 0.01 Modify | 0.019027 | 0.032058 | 0.044218 | 4.3 | 0.06 Other | | 1.828 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.2 ave 39698 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3242 0 -76499.859 0 -76499.859 781.93866 3243 0 -76499.859 0 -76499.859 781.93659 Loop time of 0.0263169 on 32 procs for 1 steps with 8640 atoms 54.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8589142 -76499.8589142 -76499.8589142 Force two-norm initial, final = 9.93173e-05 9.52865e-05 Force max component initial, final = 1.37415e-05 1.49097e-05 Final line search alpha, max atom move = 1 1.49097e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079842 | 0.01128 | 0.01254 | 1.5 | 42.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088286 | 0.0020349 | 0.0049751 | 3.2 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.5623e-06 | 1.7166e-05 | 0.1 | 0.03 Other | | 0.01299 | | | 49.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39738 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3243 0 -76499.859 0 -76499.859 781.93659 152119.73 3300 0 -76500.058 0 -76500.058 -7.4421267 152163.09 3400 0 -76500.059 0 -76500.059 -0.098940183 152163.47 3500 0 -76500.059 0 -76500.059 1.7709755 152163.3 3600 0 -76500.059 0 -76500.059 -0.014810424 152163.43 3700 0 -76500.059 0 -76500.059 0.25338864 152163.55 3800 0 -76500.059 0 -76500.059 -0.33556973 152163.54 3900 0 -76500.059 0 -76500.059 0.041979496 152163.54 4000 0 -76500.059 0 -76500.059 -0.15083715 152163.58 4100 0 -76500.059 0 -76500.059 0.19813018 152163.58 4200 0 -76500.059 0 -76500.059 -0.32540779 152163.71 4300 0 -76500.059 0 -76500.059 2.2544423 152163.56 4400 0 -76500.059 0 -76500.059 -0.015197425 152163.71 4500 0 -76500.06 0 -76500.06 -0.0071340695 152163.8 4600 0 -76500.06 0 -76500.06 -0.039910653 152163.82 4700 0 -76500.06 0 -76500.06 0.11959235 152163.82 4800 0 -76500.06 0 -76500.06 0.078821407 152163.82 4900 0 -76500.06 0 -76500.06 -0.30243811 152163.85 5000 0 -76500.06 0 -76500.06 -0.38643487 152163.87 5100 0 -76500.06 0 -76500.06 0.0093156609 152163.86 5200 0 -76500.06 0 -76500.06 -3.1512854 152164.03 5300 0 -76500.06 0 -76500.06 0.041951898 152163.87 5400 0 -76500.06 0 -76500.06 -0.15084462 152163.89 5500 0 -76500.06 0 -76500.06 -2.3099645 152164.05 5600 0 -76500.06 0 -76500.06 -0.041789458 152163.9 5700 0 -76500.06 0 -76500.06 -0.0044687662 152164 5800 0 -76500.06 0 -76500.06 -0.035584576 152164 5900 0 -76500.06 0 -76500.06 0.40774463 152163.98 6000 0 -76500.06 0 -76500.06 -0.041213946 152164.01 6100 0 -76500.06 0 -76500.06 0.07146523 152164 6200 0 -76500.06 0 -76500.06 0.12466562 152164 6300 0 -76500.06 0 -76500.06 0.015535975 152164.07 6400 0 -76500.06 0 -76500.06 0.058405925 152164.07 6500 0 -76500.06 0 -76500.06 0.028240412 152164.07 6600 0 -76500.06 0 -76500.06 -0.0079884554 152164.08 6700 0 -76500.06 0 -76500.06 -0.0031149538 152164.07 6800 0 -76500.06 0 -76500.06 0.013638243 152164.06 6900 0 -76500.06 0 -76500.06 -0.15749371 152164.07 7000 0 -76500.06 0 -76500.06 0.0014194235 152164.06 7100 0 -76500.06 0 -76500.06 0.77729796 152164.02 7200 0 -76500.06 0 -76500.06 0.0017134833 152164.06 7300 0 -76500.06 0 -76500.06 0.16783851 152164.05 7400 0 -76500.06 0 -76500.06 0.24377636 152164.05 7500 0 -76500.06 0 -76500.06 2.3605603 152163.93 7600 0 -76500.06 0 -76500.06 0.03953502 152164.06 7700 0 -76500.06 0 -76500.06 -0.10459248 152164.06 7800 0 -76500.06 0 -76500.06 0.16324436 152164.05 7900 0 -76500.06 0 -76500.06 0.11833673 152164.05 8000 0 -76500.06 0 -76500.06 0.025953349 152164.06 8100 0 -76500.06 0 -76500.06 0.29982227 152164.04 8200 0 -76500.06 0 -76500.06 -0.014007191 152164.06 8300 0 -76500.06 0 -76500.06 0.13809075 152164.05 8400 0 -76500.06 0 -76500.06 -0.0016435124 152164.06 8500 0 -76500.06 0 -76500.06 0.030006412 152164.06 8600 0 -76500.06 0 -76500.06 -0.013780683 152164.06 8700 0 -76500.06 0 -76500.06 -0.018244568 152164.06 8800 0 -76500.06 0 -76500.06 -0.15068624 152164.07 8900 0 -76500.06 0 -76500.06 -0.088811345 152164.06 9000 0 -76500.06 0 -76500.06 0.094056052 152164.05 9100 0 -76500.06 0 -76500.06 -0.068202761 152164.06 9200 0 -76500.06 0 -76500.06 0.056935724 152164.05 9300 0 -76500.06 0 -76500.06 0.039204744 152164.06 9400 0 -76500.06 0 -76500.06 0.0089578252 152164.06 9500 0 -76500.06 0 -76500.06 -0.030656847 152164.06 9600 0 -76500.06 0 -76500.06 -0.005524967 152164.06 9700 0 -76500.06 0 -76500.06 0.0001958795 152164.06 9800 0 -76500.06 0 -76500.06 0.017260202 152164.06 9900 0 -76500.06 0 -76500.06 0.14917221 152164.05 10000 0 -76500.06 0 -76500.06 0.13165927 152164.05 10100 0 -76500.06 0 -76500.06 0.37675068 152164.04 10200 0 -76500.06 0 -76500.06 0.033476061 152164.06 10300 0 -76500.06 0 -76500.06 0.0033815534 152164.06 10400 0 -76500.06 0 -76500.06 -0.005097404 152164.07 10461 0 -76500.06 0 -76500.06 -0.055969388 152164.07 Loop time of 110.343 on 32 procs for 7218 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8589142 -76500.059836 -76500.059836 Force two-norm initial, final = 344.762 0.0128214 Force max component initial, final = 328.224 0.00991078 Final line search alpha, max atom move = 9.89833e-05 9.81002e-07 Iterations, force evaluations = 7218 21886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.306 | 79.079 | 86.535 | 89.2 | 71.67 Neigh | 4.7531 | 10.525 | 12.389 | 81.0 | 9.54 Comm | 7.195 | 15.086 | 34.056 | 244.7 | 13.67 Output | 0.0071371 | 0.0072621 | 0.0078804 | 0.2 | 0.01 Modify | 0.035691 | 0.06114 | 0.09426 | 7.5 | 0.06 Other | | 5.585 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 5777 Dangerous builds = 4264 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10461 0 -76500.06 0 -76500.06 -0.055969388 152164.07 10500 0 -76500.06 0 -76500.06 -0.00124854 152164.06 10600 0 -76500.06 0 -76500.06 -0.012408997 152164.07 10700 0 -76500.06 0 -76500.06 0.00082443142 152164.06 10800 0 -76500.06 0 -76500.06 -0.00013415125 152164.06 10900 0 -76500.06 0 -76500.06 -0.037643301 152164.07 10919 0 -76500.06 0 -76500.06 -0.084355912 152164.07 Loop time of 5.73203 on 32 procs for 458 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.059836 -76500.0598361 -76500.0598361 Force two-norm initial, final = 0.0128176 0.0169505 Force max component initial, final = 0.00990919 0.0158568 Final line search alpha, max atom move = 6.43909e-05 1.02103e-06 Iterations, force evaluations = 458 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2753 | 4.2273 | 4.6577 | 23.1 | 73.75 Neigh | 0.16471 | 0.36445 | 0.4289 | 15.1 | 6.36 Comm | 0.34694 | 0.78991 | 1.8184 | 57.7 | 13.78 Output | 0.00047994 | 0.00049707 | 0.00054026 | 0.0 | 0.01 Modify | 0.0018234 | 0.0034279 | 0.0057201 | 2.0 | 0.06 Other | | 0.3464 | | | 6.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 200 Dangerous builds = 124 print "GAMMA: $a $b ${ener}" GAMMA: 2 28 -76500.0598360652 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 29*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 2.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-29y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76250.499 0 -76250.499 3368.5745 100 0 -76489.613 0 -76489.613 -3685.1017 200 0 -76497.735 0 -76497.735 -3665.989 300 0 -76498.425 0 -76498.425 -2793.4874 400 0 -76499.25 0 -76499.25 -1491.8653 500 0 -76499.536 0 -76499.536 -621.69202 600 0 -76499.572 0 -76499.572 -438.74608 700 0 -76499.59 0 -76499.59 -337.4816 800 0 -76499.66 0 -76499.66 314.94074 900 0 -76499.663 0 -76499.663 375.75015 1000 0 -76499.671 0 -76499.671 849.85579 1100 0 -76499.671 0 -76499.671 834.99554 1200 0 -76499.671 0 -76499.671 821.06937 1300 0 -76499.671 0 -76499.671 817.94638 1400 0 -76499.671 0 -76499.671 811.39997 1500 0 -76499.671 0 -76499.671 809.42875 1600 0 -76499.671 0 -76499.671 792.2134 1700 0 -76499.671 0 -76499.671 791.06838 1800 0 -76499.671 0 -76499.671 790.27651 1900 0 -76499.671 0 -76499.671 789.19134 2000 0 -76499.671 0 -76499.671 785.49845 2100 0 -76499.671 0 -76499.671 785.49898 2200 0 -76499.671 0 -76499.671 785.46555 2300 0 -76499.671 0 -76499.671 785.47602 2400 0 -76499.671 0 -76499.671 785.48927 2500 0 -76499.671 0 -76499.671 785.48772 2600 0 -76499.671 0 -76499.671 785.48871 2619 0 -76499.671 0 -76499.671 785.49314 Loop time of 42.8808 on 32 procs for 2619 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76250.4992474 -76499.671359 -76499.671359 Force two-norm initial, final = 145.366 9.53791e-05 Force max component initial, final = 16.7932 1.08317e-05 Final line search alpha, max atom move = 1 1.08317e-05 Iterations, force evaluations = 2619 9839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.137 | 34.916 | 39.126 | 80.9 | 81.43 Neigh | 0.001651 | 0.0036817 | 0.004492 | 1.5 | 0.01 Comm | 2.7138 | 6.3712 | 14.592 | 164.7 | 14.86 Output | 0.002526 | 0.0026012 | 0.00281 | 0.1 | 0.01 Modify | 0.015256 | 0.02507 | 0.034855 | 3.3 | 0.06 Other | | 1.562 | | | 3.64 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39724 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2619 0 -76499.671 0 -76499.671 785.49314 2620 0 -76499.671 0 -76499.671 785.48933 Loop time of 0.0279927 on 32 procs for 1 steps with 8640 atoms 48.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.671359 -76499.671359 -76499.671359 Force two-norm initial, final = 9.53791e-05 9.72156e-05 Force max component initial, final = 1.08317e-05 1.39369e-05 Final line search alpha, max atom move = 1 1.39369e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080009 | 0.011275 | 0.012584 | 1.5 | 40.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085187 | 0.0020209 | 0.0049641 | 3.2 | 7.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.5011e-06 | 1.9789e-05 | 0.1 | 0.03 Other | | 0.01469 | | | 52.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39743 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2620 0 -76499.671 0 -76499.671 785.48933 152119.73 2700 0 -76499.873 0 -76499.873 3.8684458 152163.33 2800 0 -76499.873 0 -76499.873 1.5217917 152163.57 2900 0 -76499.873 0 -76499.873 -2.3376028 152163.72 3000 0 -76499.873 0 -76499.873 0.35930779 152163.62 3100 0 -76499.873 0 -76499.873 0.069926091 152163.66 3200 0 -76499.873 0 -76499.873 -0.030025819 152163.69 3300 0 -76499.873 0 -76499.873 -0.029630412 152163.7 3400 0 -76499.874 0 -76499.874 1.2275304 152163.85 3500 0 -76499.874 0 -76499.874 -0.049638736 152163.9 3600 0 -76499.874 0 -76499.874 -0.35386263 152163.93 3700 0 -76499.874 0 -76499.874 -0.21795314 152163.93 3800 0 -76499.874 0 -76499.874 -0.75020187 152163.98 3900 0 -76499.874 0 -76499.874 -1.7291862 152164.04 4000 0 -76499.874 0 -76499.874 -1.2266815 152164.01 4100 0 -76499.874 0 -76499.874 0.44925438 152163.95 4200 0 -76499.874 0 -76499.874 -0.0097744467 152163.98 4300 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-0.027928378 152164.28 24700 0 -76499.874 0 -76499.874 0.0027857205 152164.28 24800 0 -76499.874 0 -76499.874 0.14625844 152164.27 24900 0 -76499.874 0 -76499.874 -0.1933883 152164.29 25000 0 -76499.874 0 -76499.874 0.014378513 152164.28 25100 0 -76499.874 0 -76499.874 0.00044531422 152164.28 25200 0 -76499.874 0 -76499.874 -0.013268313 152164.28 25300 0 -76499.874 0 -76499.874 0.29164842 152164.26 25400 0 -76499.874 0 -76499.874 0.0048983183 152164.28 25500 0 -76499.874 0 -76499.874 0.05329845 152164.28 25600 0 -76499.874 0 -76499.874 0.060183245 152164.27 25700 0 -76499.874 0 -76499.874 -0.0012264181 152164.28 25800 0 -76499.874 0 -76499.874 0.0031839099 152164.28 25900 0 -76499.874 0 -76499.874 0.081418629 152164.27 26000 0 -76499.874 0 -76499.874 0.014956732 152164.28 26100 0 -76499.874 0 -76499.874 0.0092684238 152164.28 26110 0 -76499.874 0 -76499.874 -0.030347985 152164.28 Loop time of 315.278 on 32 procs for 23490 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.671359 -76499.8739677 -76499.8739677 Force two-norm initial, final = 346.139 0.00886338 Force max component initial, final = 329.565 0.00841118 Final line search alpha, max atom move = 0.000145715 1.22563e-06 Iterations, force evaluations = 23490 57316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.41 | 210.81 | 227.95 | 109.6 | 66.86 Neigh | 21.461 | 47.453 | 55.933 | 172.0 | 15.05 Comm | 21.202 | 41.467 | 90.635 | 384.7 | 13.15 Output | 0.023317 | 0.023586 | 0.02541 | 0.2 | 0.01 Modify | 0.089364 | 0.14335 | 0.23338 | 10.2 | 0.05 Other | | 15.38 | | | 4.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 26071 Dangerous builds = 23461 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26110 0 -76499.874 0 -76499.874 -0.030347985 152164.28 26200 0 -76499.874 0 -76499.874 -0.013278935 152164.28 26300 0 -76499.874 0 -76499.874 0.043643112 152164.28 26400 0 -76499.874 0 -76499.874 -0.5408583 152164.31 26500 0 -76499.874 0 -76499.874 -0.0072347746 152164.28 26600 0 -76499.874 0 -76499.874 0.01859117 152164.28 26700 0 -76499.874 0 -76499.874 0.001819937 152164.28 26800 0 -76499.874 0 -76499.874 0.0012362131 152164.28 26900 0 -76499.874 0 -76499.874 -0.019883483 152164.28 27000 0 -76499.874 0 -76499.874 0.08515412 152164.27 27100 0 -76499.874 0 -76499.874 0.0021149355 152164.28 27200 0 -76499.874 0 -76499.874 -0.17311525 152164.29 27300 0 -76499.874 0 -76499.874 -0.14402641 152164.29 27400 0 -76499.874 0 -76499.874 0.0030398701 152164.28 27500 0 -76499.874 0 -76499.874 -0.0031022007 152164.28 27600 0 -76499.874 0 -76499.874 -0.0022999414 152164.28 27700 0 -76499.874 0 -76499.874 -0.015738134 152164.28 27800 0 -76499.874 0 -76499.874 0.025130009 152164.28 27900 0 -76499.874 0 -76499.874 -0.030587565 152164.28 28000 0 -76499.874 0 -76499.874 0.0027938003 152164.28 28100 0 -76499.874 0 -76499.874 0.0068831792 152164.28 28186 0 -76499.874 0 -76499.874 0.022185992 152164.28 Loop time of 27.4142 on 32 procs for 2076 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8739677 -76499.873968 -76499.873968 Force two-norm initial, final = 0.00887139 0.00719667 Force max component initial, final = 0.00841994 0.00526688 Final line search alpha, max atom move = 0.000195123 1.02769e-06 Iterations, force evaluations = 2076 5625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 20.213 | 22.285 | 49.9 | 73.73 Neigh | 0.84127 | 1.8604 | 2.1916 | 34.1 | 6.79 Comm | 1.7484 | 3.797 | 8.6274 | 124.5 | 13.85 Output | 0.0019219 | 0.0019826 | 0.0021572 | 0.1 | 0.01 Modify | 0.0086117 | 0.013735 | 0.022229 | 3.1 | 0.05 Other | | 1.528 | | | 5.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 1022 Dangerous builds = 662 print "GAMMA: $a $b ${ener}" GAMMA: 2 29 -76499.8739679947 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 30*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-30y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76268.448 0 -76268.448 3046.7024 100 0 -76488.877 0 -76488.877 -3720.2697 200 0 -76497.919 0 -76497.919 -3007.0409 300 0 -76498.284 0 -76498.284 -2527.9628 400 0 -76498.788 0 -76498.788 -1725.4707 500 0 -76499.231 0 -76499.231 -740.91627 600 0 -76499.356 0 -76499.356 -287.25844 700 0 -76499.397 0 -76499.397 8.8971072 800 0 -76499.412 0 -76499.412 84.47468 900 0 -76499.442 0 -76499.442 486.26314 1000 0 -76499.443 0 -76499.443 527.78433 1100 0 -76499.445 0 -76499.445 590.36878 1200 0 -76499.446 0 -76499.446 621.22083 1300 0 -76499.447 0 -76499.447 724.73247 1400 0 -76499.447 0 -76499.447 737.81745 1500 0 -76499.447 0 -76499.447 743.92964 1600 0 -76499.447 0 -76499.447 757.29938 1700 0 -76499.447 0 -76499.447 775.09473 1800 0 -76499.447 0 -76499.447 777.59176 1900 0 -76499.447 0 -76499.447 783.50241 2000 0 -76499.447 0 -76499.447 784.74855 2100 0 -76499.447 0 -76499.447 785.79489 2200 0 -76499.447 0 -76499.447 786.54103 2300 0 -76499.447 0 -76499.447 786.91832 2400 0 -76499.447 0 -76499.447 787.2919 2500 0 -76499.447 0 -76499.447 787.6943 2600 0 -76499.447 0 -76499.447 788.35072 2700 0 -76499.447 0 -76499.447 788.56551 2800 0 -76499.447 0 -76499.447 788.78793 2900 0 -76499.447 0 -76499.447 788.88963 3000 0 -76499.447 0 -76499.447 788.95505 3100 0 -76499.447 0 -76499.447 788.97856 3200 0 -76499.447 0 -76499.447 788.99824 3300 0 -76499.447 0 -76499.447 789.02323 3400 0 -76499.447 0 -76499.447 789.02877 3500 0 -76499.447 0 -76499.447 789.03934 3600 0 -76499.447 0 -76499.447 789.05399 3638 0 -76499.447 0 -76499.447 789.05871 Loop time of 53.9735 on 32 procs for 3638 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76268.4481394 -76499.4472232 -76499.4472232 Force two-norm initial, final = 135.005 9.6666e-05 Force max component initial, final = 14.8409 1.70587e-05 Final line search alpha, max atom move = 1 1.70587e-05 Iterations, force evaluations = 3638 12429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.667 | 44.024 | 49.281 | 91.3 | 81.57 Neigh | 0.0016458 | 0.0036798 | 0.004492 | 1.5 | 0.01 Comm | 3.3565 | 7.984 | 18.472 | 188.1 | 14.79 Output | 0.0035903 | 0.0036426 | 0.0038979 | 0.1 | 0.01 Modify | 0.017554 | 0.033001 | 0.052744 | 6.0 | 0.06 Other | | 1.925 | | | 3.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34053 ave 39724 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089696 Ave neighs/atom = 126.122 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3638 0 -76499.447 0 -76499.447 789.05871 3640 0 -76499.447 0 -76499.447 789.05917 Loop time of 0.0345558 on 32 procs for 2 steps with 8640 atoms 61.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4472232 -76499.4472232 -76499.4472232 Force two-norm initial, final = 9.6666e-05 4.96427e-05 Force max component initial, final = 1.70587e-05 7.39324e-06 Final line search alpha, max atom move = 1 7.39324e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013032 | 0.018269 | 0.020338 | 1.9 | 52.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013463 | 0.003226 | 0.0079374 | 4.1 | 9.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 1.3858e-05 | 2.408e-05 | 0.1 | 0.04 Other | | 0.01305 | | | 37.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2579.88 ave 2940 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39744 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3640 0 -76499.447 0 -76499.447 789.05917 152119.73 3700 0 -76499.649 0 -76499.649 -25.77342 152165.49 3800 0 -76499.65 0 -76499.65 -1.1629836 152163.93 3900 0 -76499.65 0 -76499.65 -2.6539785 152164.06 4000 0 -76499.65 0 -76499.65 -5.9782631 152164.29 4100 0 -76499.65 0 -76499.65 10.858519 152163.35 4200 0 -76499.651 0 -76499.651 1.8624272 152163.79 4300 0 -76499.651 0 -76499.651 -0.30812159 152163.91 4400 0 -76499.651 0 -76499.651 -1.2043882 152164.13 4500 0 -76499.651 0 -76499.651 -0.24968145 152164.05 4600 0 -76499.651 0 -76499.651 0.16432572 152163.98 4700 0 -76499.651 0 -76499.651 0.99268674 152164 4800 0 -76499.651 0 -76499.651 0.9177445 152163.96 4900 0 -76499.651 0 -76499.651 0.62560351 152164 5000 0 -76499.651 0 -76499.651 2.3642407 152163.9 5100 0 -76499.651 0 -76499.651 -0.38533918 152164.05 5200 0 -76499.651 0 -76499.651 -0.032749279 152164.12 5300 0 -76499.651 0 -76499.651 -0.025741019 152164.22 5400 0 -76499.651 0 -76499.651 0.46399276 152164.22 5500 0 -76499.651 0 -76499.651 0.54040491 152164.23 5600 0 -76499.651 0 -76499.651 0.024863178 152164.28 5700 0 -76499.651 0 -76499.651 1.1642356 152164.27 5800 0 -76499.651 0 -76499.651 -0.48616215 152164.35 5900 0 -76499.651 0 -76499.651 -0.24919894 152164.34 6000 0 -76499.651 0 -76499.651 -0.0047330952 152164.33 6100 0 -76499.651 0 -76499.651 0.81893357 152164.29 6200 0 -76499.651 0 -76499.651 -0.22610975 152164.35 6300 0 -76499.651 0 -76499.651 -0.049722365 152164.35 6400 0 -76499.651 0 -76499.651 -0.071666076 152164.35 6500 0 -76499.651 0 -76499.651 -0.29654734 152164.36 6600 0 -76499.651 0 -76499.651 -0.0047662336 152164.36 6700 0 -76499.651 0 -76499.651 0.63579363 152164.33 6800 0 -76499.651 0 -76499.651 -0.68331953 152164.4 6900 0 -76499.651 0 -76499.651 -1.431615 152164.44 7000 0 -76499.651 0 -76499.651 -0.10093591 152164.37 7100 0 -76499.651 0 -76499.651 -0.088325994 152164.38 7200 0 -76499.651 0 -76499.651 0.97744971 152164.32 7300 0 -76499.651 0 -76499.651 0.01624974 152164.38 7400 0 -76499.651 0 -76499.651 -0.23763191 152164.39 7500 0 -76499.651 0 -76499.651 0.023716126 152164.39 7600 0 -76499.651 0 -76499.651 1.2941821 152164.32 7700 0 -76499.651 0 -76499.651 1.838027 152164.3 7800 0 -76499.651 0 -76499.651 -0.16247279 152164.42 7900 0 -76499.651 0 -76499.651 -0.039834229 152164.42 8000 0 -76499.651 0 -76499.651 -0.0072128305 152164.42 8100 0 -76499.651 0 -76499.651 -0.061448049 152164.42 8200 0 -76499.651 0 -76499.651 0.066873418 152164.41 8300 0 -76499.651 0 -76499.651 0.74189533 152164.4 8400 0 -76499.651 0 -76499.651 -0.15806191 152164.44 8500 0 -76499.651 0 -76499.651 0.018229066 152164.43 8600 0 -76499.651 0 -76499.651 -0.012433085 152164.44 8700 0 -76499.651 0 -76499.651 0.009770933 152164.47 8800 0 -76499.651 0 -76499.651 -0.015122933 152164.47 8900 0 -76499.651 0 -76499.651 0.17685275 152164.46 9000 0 -76499.651 0 -76499.651 0.47749538 152164.44 9100 0 -76499.651 0 -76499.651 -0.011920323 152164.47 9200 0 -76499.651 0 -76499.651 -0.0034836148 152164.47 9300 0 -76499.651 0 -76499.651 -0.40024154 152164.49 9400 0 -76499.651 0 -76499.651 -0.01816189 152164.47 9500 0 -76499.651 0 -76499.651 0.13678799 152164.46 9600 0 -76499.651 0 -76499.651 0.0016107352 152164.47 9700 0 -76499.651 0 -76499.651 -0.025767889 152164.47 9800 0 -76499.651 0 -76499.651 0.10717009 152164.46 9900 0 -76499.651 0 -76499.651 -0.0053440467 152164.47 10000 0 -76499.651 0 -76499.651 -0.050337755 152164.47 10100 0 -76499.651 0 -76499.651 -0.17262606 152164.48 10200 0 -76499.651 0 -76499.651 -0.55398488 152164.5 10300 0 -76499.651 0 -76499.651 -0.023172301 152164.47 10400 0 -76499.651 0 -76499.651 -0.3392378 152164.49 10500 0 -76499.651 0 -76499.651 -0.067181548 152164.47 10600 0 -76499.651 0 -76499.651 -0.061309078 152164.47 10700 0 -76499.651 0 -76499.651 -0.10424455 152164.48 10800 0 -76499.651 0 -76499.651 -0.090746219 152164.47 10900 0 -76499.651 0 -76499.651 -0.086833195 152164.47 11000 0 -76499.651 0 -76499.651 -0.26859248 152164.48 11100 0 -76499.651 0 -76499.651 -0.28574073 152164.49 11200 0 -76499.651 0 -76499.651 -0.055431838 152164.47 11300 0 -76499.651 0 -76499.651 -0.10014812 152164.47 11400 0 -76499.651 0 -76499.651 -0.061391558 152164.47 11500 0 -76499.651 0 -76499.651 -0.12102865 152164.48 11600 0 -76499.651 0 -76499.651 0.45628917 152164.45 11700 0 -76499.651 0 -76499.651 0.0073193834 152164.47 11800 0 -76499.651 0 -76499.651 0.11836694 152164.47 11900 0 -76499.651 0 -76499.651 0.11221285 152164.48 12000 0 -76499.651 0 -76499.651 -0.027113391 152164.48 12100 0 -76499.651 0 -76499.651 -0.11561357 152164.49 12200 0 -76499.651 0 -76499.651 -0.0035332352 152164.48 12300 0 -76499.651 0 -76499.651 0.013900452 152164.48 12400 0 -76499.651 0 -76499.651 -0.14987606 152164.49 12500 0 -76499.651 0 -76499.651 -0.0059639428 152164.48 12600 0 -76499.651 0 -76499.651 -0.029556611 152164.48 12700 0 -76499.651 0 -76499.651 0.064121601 152164.48 12800 0 -76499.651 0 -76499.651 -0.061102462 152164.48 12900 0 -76499.651 0 -76499.651 0.14400542 152164.47 13000 0 -76499.651 0 -76499.651 0.011475668 152164.48 13100 0 -76499.651 0 -76499.651 0.0064863324 152164.48 13200 0 -76499.651 0 -76499.651 -0.001833002 152164.48 13300 0 -76499.651 0 -76499.651 -0.0092777901 152164.48 13400 0 -76499.651 0 -76499.651 0.017013363 152164.48 13500 0 -76499.651 0 -76499.651 -0.42772189 152164.5 13600 0 -76499.651 0 -76499.651 0.13295859 152164.47 13681 0 -76499.651 0 -76499.651 -0.092280354 152164.49 Loop time of 156.472 on 32 procs for 10041 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.4472232 -76499.6512912 -76499.6512912 Force two-norm initial, final = 347.342 0.0453564 Force max component initial, final = 330.768 0.0412338 Final line search alpha, max atom move = 2.43159e-05 1.00264e-06 Iterations, force evaluations = 10041 29751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.986 | 108.51 | 118.07 | 91.3 | 69.35 Neigh | 8.7601 | 19.394 | 22.858 | 110.0 | 12.39 Comm | 10.143 | 20.804 | 46.193 | 283.1 | 13.30 Output | 0.0098636 | 0.010012 | 0.010883 | 0.2 | 0.01 Modify | 0.048191 | 0.084089 | 0.12961 | 8.2 | 0.05 Other | | 7.671 | | | 4.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 10658 Dangerous builds = 8840 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13681 0 -76499.651 0 -76499.651 -0.092280354 152164.49 13700 0 -76499.651 0 -76499.651 -0.017295674 152164.48 13800 0 -76499.651 0 -76499.651 -0.007103207 152164.48 13900 0 -76499.651 0 -76499.651 -0.0043111355 152164.48 14000 0 -76499.651 0 -76499.651 -0.042834762 152164.48 14100 0 -76499.651 0 -76499.651 -0.090603464 152164.49 14200 0 -76499.651 0 -76499.651 -0.27356437 152164.5 14300 0 -76499.651 0 -76499.651 -0.0064057422 152164.48 14400 0 -76499.651 0 -76499.651 -0.015791881 152164.48 14500 0 -76499.651 0 -76499.651 0.023067487 152164.48 14600 0 -76499.651 0 -76499.651 -0.030983837 152164.48 14700 0 -76499.651 0 -76499.651 -0.024869608 152164.49 14800 0 -76499.651 0 -76499.651 -0.37883065 152164.5 14900 0 -76499.651 0 -76499.651 -0.0026866061 152164.48 15000 0 -76499.651 0 -76499.651 -0.00083138822 152164.48 15100 0 -76499.651 0 -76499.651 0.012773451 152164.48 15200 0 -76499.651 0 -76499.651 -0.20865979 152164.49 15300 0 -76499.651 0 -76499.651 -0.053365369 152164.49 15400 0 -76499.651 0 -76499.651 -0.0027041987 152164.48 15500 0 -76499.651 0 -76499.651 0.17815956 152164.47 15600 0 -76499.651 0 -76499.651 0.24721512 152164.47 15700 0 -76499.651 0 -76499.651 -0.025003612 152164.48 15800 0 -76499.651 0 -76499.651 0.0046125722 152164.48 15900 0 -76499.651 0 -76499.651 -0.22959556 152164.5 16000 0 -76499.651 0 -76499.651 -0.008223883 152164.48 16100 0 -76499.651 0 -76499.651 0.0023020138 152164.48 16200 0 -76499.651 0 -76499.651 1.0290066 152164.43 16300 0 -76499.651 0 -76499.651 0.0022297253 152164.48 16400 0 -76499.651 0 -76499.651 -0.20987633 152164.5 16500 0 -76499.651 0 -76499.651 -0.0018131693 152164.48 16600 0 -76499.651 0 -76499.651 -0.023405939 152164.49 16700 0 -76499.651 0 -76499.651 -0.0072677594 152164.48 16800 0 -76499.651 0 -76499.651 0.010456154 152164.48 16900 0 -76499.651 0 -76499.651 -0.041805441 152164.49 17000 0 -76499.651 0 -76499.651 -0.052425077 152164.49 17100 0 -76499.651 0 -76499.651 0.010635712 152164.48 17200 0 -76499.651 0 -76499.651 -0.0051048869 152164.48 17300 0 -76499.651 0 -76499.651 0.0059486478 152164.48 17400 0 -76499.651 0 -76499.651 0.0010818063 152164.48 17500 0 -76499.651 0 -76499.651 1.83428 152164.39 17600 0 -76499.651 0 -76499.651 0.082528368 152164.48 17700 0 -76499.651 0 -76499.651 0.0074582555 152164.48 17800 0 -76499.651 0 -76499.651 -0.033507466 152164.49 17900 0 -76499.651 0 -76499.651 0.11022482 152164.48 18000 0 -76499.651 0 -76499.651 -0.017417523 152164.49 18100 0 -76499.651 0 -76499.651 0.034787539 152164.49 18200 0 -76499.651 0 -76499.651 -0.25309878 152164.5 18300 0 -76499.651 0 -76499.651 0.025882806 152164.49 18400 0 -76499.651 0 -76499.651 -0.015160929 152164.49 18500 0 -76499.651 0 -76499.651 0.00042802232 152164.49 18600 0 -76499.651 0 -76499.651 0.33923732 152164.47 18700 0 -76499.651 0 -76499.651 -0.016088837 152164.49 18800 0 -76499.651 0 -76499.651 0.050854196 152164.49 18900 0 -76499.651 0 -76499.651 -0.0046345344 152164.49 19000 0 -76499.651 0 -76499.651 -0.0059523808 152164.49 19100 0 -76499.651 0 -76499.651 -0.038567692 152164.49 19200 0 -76499.651 0 -76499.651 0.12702432 152164.48 19300 0 -76499.651 0 -76499.651 0.067933065 152164.49 19400 0 -76499.651 0 -76499.651 -0.16754797 152164.5 19500 0 -76499.651 0 -76499.651 -0.010282733 152164.49 19600 0 -76499.651 0 -76499.651 -0.0010038139 152164.49 19700 0 -76499.651 0 -76499.651 -0.052118745 152164.49 19800 0 -76499.651 0 -76499.651 -0.011341606 152164.49 19900 0 -76499.651 0 -76499.651 0.012777366 152164.49 20000 0 -76499.651 0 -76499.651 -0.0017220603 152164.49 20100 0 -76499.651 0 -76499.651 0.0058345189 152164.49 20200 0 -76499.651 0 -76499.651 0.022783488 152164.49 20300 0 -76499.651 0 -76499.651 0.0010413623 152164.49 20400 0 -76499.651 0 -76499.651 -0.075318506 152164.49 20500 0 -76499.651 0 -76499.651 -0.0094364476 152164.49 20600 0 -76499.651 0 -76499.651 -0.0044554631 152164.49 20700 0 -76499.651 0 -76499.651 -0.1170369 152164.5 20800 0 -76499.651 0 -76499.651 -0.0016472924 152164.49 20900 0 -76499.651 0 -76499.651 -0.0018647808 152164.49 21000 0 -76499.651 0 -76499.651 0.001316558 152164.49 21100 0 -76499.651 0 -76499.651 0.0009901161 152164.49 21200 0 -76499.651 0 -76499.651 -0.0068126996 152164.49 21300 0 -76499.651 0 -76499.651 0.096167387 152164.49 21400 0 -76499.651 0 -76499.651 0.0031242212 152164.49 21500 0 -76499.651 0 -76499.651 0.021513038 152164.49 21600 0 -76499.651 0 -76499.651 0.01005879 152164.49 21700 0 -76499.651 0 -76499.651 -0.14113283 152164.5 21800 0 -76499.651 0 -76499.651 -0.078110837 152164.49 21888 0 -76499.651 0 -76499.651 0.024549723 152164.49 Loop time of 109.513 on 32 procs for 8207 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6512912 -76499.6513031 -76499.6513031 Force two-norm initial, final = 0.0453334 0.0196795 Force max component initial, final = 0.0412095 0.0153542 Final line search alpha, max atom move = 8.21224e-05 1.26093e-06 Iterations, force evaluations = 8207 22381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.025 | 80.422 | 88.603 | 97.5 | 73.44 Neigh | 3.6534 | 8.0885 | 9.5346 | 71.0 | 7.39 Comm | 6.8196 | 15.065 | 34.044 | 249.3 | 13.76 Output | 0.0079992 | 0.008258 | 0.0089996 | 0.2 | 0.01 Modify | 0.034957 | 0.062353 | 0.092746 | 7.4 | 0.06 Other | | 5.867 | | | 5.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2581.62 ave 2947 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 4442 Dangerous builds = 2914 print "GAMMA: $a $b ${ener}" GAMMA: 2 30 -76499.6513030948 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 31*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-31y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76286.813 0 -76286.813 2633.3633 100 0 -76487.137 0 -76487.137 -3661.0673 200 0 -76496.89 0 -76496.89 -3595.5715 300 0 -76498.361 0 -76498.361 -1684.3041 400 0 -76498.608 0 -76498.608 -1260.8867 500 0 -76498.882 0 -76498.882 -833.95379 600 0 -76499.104 0 -76499.104 -108.01476 700 0 -76499.146 0 -76499.146 130.2969 800 0 -76499.153 0 -76499.153 189.00728 900 0 -76499.184 0 -76499.184 592.57824 1000 0 -76499.185 0 -76499.185 649.33632 1100 0 -76499.186 0 -76499.186 669.74811 1200 0 -76499.186 0 -76499.186 727.03179 1300 0 -76499.186 0 -76499.186 747.67571 1400 0 -76499.186 0 -76499.186 752.66012 1500 0 -76499.187 0 -76499.187 767.17723 1600 0 -76499.187 0 -76499.187 769.17311 1700 0 -76499.187 0 -76499.187 784.98928 1800 0 -76499.187 0 -76499.187 786.09401 1900 0 -76499.187 0 -76499.187 789.62544 2000 0 -76499.187 0 -76499.187 789.93697 2100 0 -76499.187 0 -76499.187 790.19528 2200 0 -76499.187 0 -76499.187 792.37865 2300 0 -76499.187 0 -76499.187 792.45237 2400 0 -76499.187 0 -76499.187 792.42389 2500 0 -76499.187 0 -76499.187 792.54673 2600 0 -76499.187 0 -76499.187 792.58945 2700 0 -76499.187 0 -76499.187 792.59379 2800 0 -76499.187 0 -76499.187 792.58385 2900 0 -76499.187 0 -76499.187 792.57512 2950 0 -76499.187 0 -76499.187 792.57235 Loop time of 46.3814 on 32 procs for 2950 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76286.8130111 -76499.1865996 -76499.1865996 Force two-norm initial, final = 123.779 9.74853e-05 Force max component initial, final = 12.745 1.10065e-05 Final line search alpha, max atom move = 1 1.10065e-05 Iterations, force evaluations = 2950 10709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.189 | 37.882 | 42.391 | 84.8 | 81.67 Neigh | 0.0016282 | 0.0036473 | 0.004494 | 1.5 | 0.01 Comm | 2.8698 | 6.8241 | 15.924 | 176.1 | 14.71 Output | 0.0030961 | 0.0031591 | 0.0033584 | 0.1 | 0.01 Modify | 0.015542 | 0.030789 | 0.047794 | 6.2 | 0.07 Other | | 1.638 | | | 3.53 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.88 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34050.8 ave 39724 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089624 Ave neighs/atom = 126.114 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2950 0 -76499.187 0 -76499.187 792.57235 2951 0 -76499.187 0 -76499.187 792.56861 Loop time of 0.0257678 on 32 procs for 1 steps with 8640 atoms 60.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1865996 -76499.1865996 -76499.1865996 Force two-norm initial, final = 9.74853e-05 9.63966e-05 Force max component initial, final = 1.10065e-05 1.16923e-05 Final line search alpha, max atom move = 1 1.16923e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080442 | 0.011275 | 0.012564 | 1.5 | 43.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081491 | 0.0020006 | 0.0049429 | 3.3 | 7.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.4878e-06 | 1.4067e-05 | 0.1 | 0.03 Other | | 0.01248 | | | 48.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2569.75 ave 2940 max 1528 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39738 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2951 0 -76499.187 0 -76499.187 792.56861 152119.73 3000 0 -76499.39 0 -76499.39 2.8479503 152163.89 3100 0 -76499.39 0 -76499.39 12.347401 152163.2 3200 0 -76499.391 0 -76499.391 0.46877055 152163.96 3300 0 -76499.391 0 -76499.391 6.6166846 152163.48 3400 0 -76499.391 0 -76499.391 1.2892367 152163.95 3500 0 -76499.391 0 -76499.391 0.047285166 152164.12 3600 0 -76499.391 0 -76499.391 2.2973584 152164.01 3700 0 -76499.391 0 -76499.391 0.053436361 152164.24 3800 0 -76499.391 0 -76499.391 0.18096483 152164.23 3900 0 -76499.391 0 -76499.391 -0.060160587 152164.29 4000 0 -76499.391 0 -76499.391 3.1591509 152164.1 4100 0 -76499.391 0 -76499.391 0.089596081 152164.31 4200 0 -76499.392 0 -76499.392 10.214373 152164.07 4300 0 -76499.392 0 -76499.392 -0.048955179 152164.6 4400 0 -76499.392 0 -76499.392 0.023137903 152164.6 4500 0 -76499.392 0 -76499.392 -0.15138618 152164.61 4600 0 -76499.392 0 -76499.392 0.4919473 152164.57 4700 0 -76499.392 0 -76499.392 0.13464162 152164.6 4800 0 -76499.392 0 -76499.392 -0.1662625 152164.61 4900 0 -76499.392 0 -76499.392 0.10908738 152164.6 5000 0 -76499.392 0 -76499.392 1.5390621 152164.53 5100 0 -76499.392 0 -76499.392 -0.057225651 152164.61 5200 0 -76499.392 0 -76499.392 -0.12659175 152164.63 5300 0 -76499.392 0 -76499.392 -0.18424813 152164.63 5400 0 -76499.392 0 -76499.392 -0.25598068 152164.63 5500 0 -76499.392 0 -76499.392 -2.6755283 152164.76 5600 0 -76499.392 0 -76499.392 0.17062978 152164.64 5700 0 -76499.392 0 -76499.392 0.0063043141 152164.65 5800 0 -76499.392 0 -76499.392 0.20165958 152164.64 5900 0 -76499.392 0 -76499.392 -0.3485991 152164.67 6000 0 -76499.392 0 -76499.392 -0.11715769 152164.7 6100 0 -76499.392 0 -76499.392 -0.76295199 152164.73 6200 0 -76499.392 0 -76499.392 -0.01272276 152164.68 6300 0 -76499.392 0 -76499.392 0.083407415 152164.68 6400 0 -76499.392 0 -76499.392 -1.2278375 152164.71 6500 0 -76499.392 0 -76499.392 1.9282957 152164.54 6600 0 -76499.392 0 -76499.392 -0.27622686 152164.67 6700 0 -76499.392 0 -76499.392 0.0073638992 152164.66 6800 0 -76499.392 0 -76499.392 0.29902159 152164.67 6900 0 -76499.392 0 -76499.392 0.10520561 152164.69 7000 0 -76499.392 0 -76499.392 -0.25758627 152164.7 7100 0 -76499.392 0 -76499.392 -0.34141201 152164.7 7200 0 -76499.392 0 -76499.392 0.33158698 152164.67 7300 0 -76499.392 0 -76499.392 0.024803501 152164.68 7400 0 -76499.392 0 -76499.392 -0.028812682 152164.68 7500 0 -76499.392 0 -76499.392 0.024676924 152164.68 7600 0 -76499.392 0 -76499.392 -0.18886074 152164.69 7700 0 -76499.392 0 -76499.392 0.0071882814 152164.68 7800 0 -76499.392 0 -76499.392 -0.33003978 152164.7 7900 0 -76499.392 0 -76499.392 -0.018103578 152164.68 8000 0 -76499.392 0 -76499.392 -0.10889489 152164.69 8100 0 -76499.392 0 -76499.392 -0.0010712353 152164.68 8200 0 -76499.392 0 -76499.392 0.21343463 152164.67 8300 0 -76499.392 0 -76499.392 0.005087183 152164.68 8400 0 -76499.392 0 -76499.392 0.052221626 152164.68 8500 0 -76499.392 0 -76499.392 0.23317766 152164.64 8600 0 -76499.392 0 -76499.392 0.095560764 152164.68 8700 0 -76499.392 0 -76499.392 -0.84646147 152164.73 8800 0 -76499.392 0 -76499.392 -0.29454986 152164.7 8900 0 -76499.392 0 -76499.392 -0.017440781 152164.69 9000 0 -76499.392 0 -76499.392 0.022964579 152164.69 9100 0 -76499.392 0 -76499.392 -0.070132005 152164.69 9200 0 -76499.392 0 -76499.392 0.0034184603 152164.68 9300 0 -76499.392 0 -76499.392 -0.072915748 152164.69 9400 0 -76499.392 0 -76499.392 -0.0043504648 152164.68 9500 0 -76499.392 0 -76499.392 0.013067142 152164.68 9600 0 -76499.392 0 -76499.392 0.029604006 152164.68 9700 0 -76499.392 0 -76499.392 -0.16825773 152164.69 9800 0 -76499.392 0 -76499.392 -0.18889712 152164.69 9900 0 -76499.392 0 -76499.392 -0.11347426 152164.69 10000 0 -76499.392 0 -76499.392 -0.0034244881 152164.68 10100 0 -76499.392 0 -76499.392 -0.40020984 152164.71 10200 0 -76499.392 0 -76499.392 0.031867155 152164.68 10300 0 -76499.392 0 -76499.392 -0.01101703 152164.69 10400 0 -76499.392 0 -76499.392 -0.05584307 152164.69 10500 0 -76499.392 0 -76499.392 0.011883011 152164.68 10600 0 -76499.392 0 -76499.392 0.0069412012 152164.68 10700 0 -76499.392 0 -76499.392 -0.0010889549 152164.68 10800 0 -76499.392 0 -76499.392 0.096250734 152164.68 10841 0 -76499.392 0 -76499.392 -0.22152098 152164.7 Loop time of 127.432 on 32 procs for 7890 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1865996 -76499.3919332 -76499.3919332 Force two-norm initial, final = 348.371 0.0414443 Force max component initial, final = 331.828 0.0367228 Final line search alpha, max atom move = 1.78286e-05 6.54717e-07 Iterations, force evaluations = 7890 25398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.231 | 91.707 | 100.53 | 96.8 | 71.97 Neigh | 5.247 | 11.741 | 13.873 | 86.2 | 9.21 Comm | 8.1188 | 17.288 | 38.864 | 263.0 | 13.57 Output | 0.0077965 | 0.0079327 | 0.0085449 | 0.1 | 0.01 Modify | 0.040338 | 0.066729 | 0.10228 | 6.4 | 0.05 Other | | 6.62 | | | 5.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2568.5 ave 2947 max 1516 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 6462 Dangerous builds = 4811 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10841 0 -76499.392 0 -76499.392 -0.22152098 152164.7 10900 0 -76499.392 0 -76499.392 0.0014351584 152164.69 10999 0 -76499.392 0 -76499.392 -0.013933752 152164.69 Loop time of 2.16394 on 32 procs for 158 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3919332 -76499.3919332 -76499.3919332 Force two-norm initial, final = 0.0414266 0.00843007 Force max component initial, final = 0.0367011 0.00527128 Final line search alpha, max atom move = 0.000212234 1.11875e-06 Iterations, force evaluations = 158 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2329 | 1.5949 | 1.7609 | 14.2 | 73.71 Neigh | 0.061596 | 0.13787 | 0.16292 | 9.3 | 6.37 Comm | 0.14456 | 0.3009 | 0.67297 | 34.9 | 13.91 Output | 8.7023e-05 | 9.5837e-05 | 0.00010991 | 0.0 | 0.00 Modify | 0.00071526 | 0.0013198 | 0.0020087 | 1.1 | 0.06 Other | | 0.1288 | | | 5.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2568.5 ave 2947 max 1516 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 76 Dangerous builds = 47 print "GAMMA: $a $b ${ener}" GAMMA: 2 31 -76499.3919331742 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 32*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-32y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76304.931 0 -76304.931 2230.441 100 0 -76484.045 0 -76484.045 -3559.773 200 0 -76495.214 0 -76495.214 -4137.274 300 0 -76497.98 0 -76497.98 -1708.0354 400 0 -76498.515 0 -76498.515 -706.69077 500 0 -76498.628 0 -76498.628 -515.13664 600 0 -76498.656 0 -76498.656 -448.9396 700 0 -76498.812 0 -76498.812 43.801191 800 0 -76498.883 0 -76498.883 584.28017 900 0 -76498.887 0 -76498.887 624.01229 1000 0 -76498.888 0 -76498.888 665.37007 1100 0 -76498.889 0 -76498.889 713.52274 1200 0 -76498.889 0 -76498.889 726.85564 1300 0 -76498.889 0 -76498.889 738.45243 1400 0 -76498.89 0 -76498.89 810.71498 1500 0 -76498.89 0 -76498.89 806.95906 1600 0 -76498.89 0 -76498.89 800.6074 1700 0 -76498.89 0 -76498.89 799.8922 1800 0 -76498.89 0 -76498.89 799.41758 1900 0 -76498.89 0 -76498.89 797.10738 2000 0 -76498.89 0 -76498.89 796.89674 2100 0 -76498.89 0 -76498.89 796.58309 2200 0 -76498.89 0 -76498.89 796.52918 2300 0 -76498.89 0 -76498.89 796.4303 2400 0 -76498.89 0 -76498.89 796.36176 2500 0 -76498.89 0 -76498.89 796.16972 2600 0 -76498.89 0 -76498.89 796.17157 2700 0 -76498.89 0 -76498.89 796.08133 2800 0 -76498.89 0 -76498.89 796.05961 2900 0 -76498.89 0 -76498.89 796.03589 3000 0 -76498.89 0 -76498.89 796.03275 3100 0 -76498.89 0 -76498.89 796.02776 3200 0 -76498.89 0 -76498.89 796.02555 3300 0 -76498.89 0 -76498.89 796.01728 3398 0 -76498.89 0 -76498.89 796.01794 Loop time of 54.8983 on 32 procs for 3398 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76304.9309125 -76498.8896192 -76498.8896192 Force two-norm initial, final = 112.015 9.47512e-05 Force max component initial, final = 10.7745 2.47097e-05 Final line search alpha, max atom move = 1 2.47097e-05 Iterations, force evaluations = 3398 12640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.156 | 44.737 | 50.209 | 92.3 | 81.49 Neigh | 0.001657 | 0.0036534 | 0.0044892 | 1.5 | 0.01 Comm | 3.3337 | 8.1205 | 18.783 | 189.1 | 14.79 Output | 0.0032091 | 0.003279 | 0.0035517 | 0.1 | 0.01 Modify | 0.019516 | 0.036965 | 0.060839 | 7.3 | 0.07 Other | | 1.996 | | | 3.64 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.5 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34052.2 ave 39722 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089672 Ave neighs/atom = 126.119 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3398 0 -76498.89 0 -76498.89 796.01794 3400 0 -76498.89 0 -76498.89 796.01782 Loop time of 0.0345183 on 32 procs for 2 steps with 8640 atoms 56.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.8896192 -76498.8896192 -76498.8896192 Force two-norm initial, final = 9.47512e-05 8.21363e-05 Force max component initial, final = 2.47097e-05 2.49166e-05 Final line search alpha, max atom move = 1 2.49166e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013144 | 0.018455 | 0.020596 | 1.9 | 53.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013716 | 0.0032998 | 0.0080938 | 4.1 | 9.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.4171e-05 | 2.3842e-05 | 0.1 | 0.04 Other | | 0.01275 | | | 36.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2547.5 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39741 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3400 0 -76498.89 0 -76498.89 796.01782 152119.73 3500 0 -76499.094 0 -76499.094 -1.2124791 152164.18 3600 0 -76499.095 0 -76499.095 49.04708 152161.22 3700 0 -76499.095 0 -76499.095 0.53717613 152164 3800 0 -76499.095 0 -76499.095 -2.5477281 152164.36 3900 0 -76499.095 0 -76499.095 0.78495668 152164.29 4000 0 -76499.095 0 -76499.095 -0.080066257 152164.43 4100 0 -76499.095 0 -76499.095 0.76043834 152164.38 4200 0 -76499.095 0 -76499.095 -1.7766537 152164.51 4300 0 -76499.096 0 -76499.096 -1.7223251 152164.5 4400 0 -76499.096 0 -76499.096 5.8313255 152164.19 4500 0 -76499.096 0 -76499.096 0.48643782 152164.48 4600 0 -76499.096 0 -76499.096 0.44425375 152164.57 4700 0 -76499.096 0 -76499.096 -1.6073582 152164.78 4800 0 -76499.096 0 -76499.096 -0.037577246 152164.6 4900 0 -76499.096 0 -76499.096 -3.1784865 152164.74 5000 0 -76499.096 0 -76499.096 0.031831502 152164.62 5100 0 -76499.096 0 -76499.096 0.64625076 152164.61 5200 0 -76499.096 0 -76499.096 0.18919683 152164.76 5300 0 -76499.096 0 -76499.096 0.13713466 152164.75 5400 0 -76499.096 0 -76499.096 0.00039293117 152164.76 5500 0 -76499.096 0 -76499.096 -0.053627791 152164.77 5600 0 -76499.096 0 -76499.096 -0.2159771 152164.77 5700 0 -76499.096 0 -76499.096 0.050938091 152164.76 5800 0 -76499.096 0 -76499.096 -0.58840329 152164.8 5900 0 -76499.096 0 -76499.096 -0.047004642 152164.77 6000 0 -76499.096 0 -76499.096 -0.001979784 152164.77 6100 0 -76499.096 0 -76499.096 -0.30162618 152164.78 6200 0 -76499.096 0 -76499.096 -0.011993299 152164.77 6300 0 -76499.096 0 -76499.096 -0.012402266 152164.77 6400 0 -76499.096 0 -76499.096 -0.050455518 152164.78 6500 0 -76499.096 0 -76499.096 0.0026725575 152164.77 6600 0 -76499.096 0 -76499.096 -0.058586738 152164.78 6700 0 -76499.096 0 -76499.096 0.066950003 152164.77 6800 0 -76499.096 0 -76499.096 -0.15855121 152164.78 6900 0 -76499.096 0 -76499.096 -0.16425838 152164.79 7000 0 -76499.096 0 -76499.096 -0.0076112915 152164.78 7100 0 -76499.096 0 -76499.096 -1.2153582 152164.84 7200 0 -76499.096 0 -76499.096 0.058251739 152164.77 7300 0 -76499.096 0 -76499.096 1.4763318 152164.7 7400 0 -76499.096 0 -76499.096 0.00051126351 152164.79 7500 0 -76499.096 0 -76499.096 0.033546761 152164.79 7600 0 -76499.096 0 -76499.096 0.062649427 152164.79 7700 0 -76499.096 0 -76499.096 0.33112403 152164.77 7800 0 -76499.096 0 -76499.096 0.12137138 152164.78 7900 0 -76499.096 0 -76499.096 -0.060278041 152164.79 8000 0 -76499.096 0 -76499.096 0.050034195 152164.79 8100 0 -76499.096 0 -76499.096 0.44319248 152164.77 8200 0 -76499.096 0 -76499.096 -0.0068817902 152164.79 8300 0 -76499.096 0 -76499.096 0.33500435 152164.78 8400 0 -76499.096 0 -76499.096 -0.27263851 152164.81 8500 0 -76499.096 0 -76499.096 -0.0063868539 152164.79 8600 0 -76499.096 0 -76499.096 0.0040571291 152164.8 8700 0 -76499.096 0 -76499.096 -0.026061537 152164.8 8800 0 -76499.096 0 -76499.096 0.078157182 152164.79 8900 0 -76499.096 0 -76499.096 0.019322353 152164.8 9000 0 -76499.096 0 -76499.096 0.87637063 152164.75 9100 0 -76499.096 0 -76499.096 0.44595244 152164.81 9200 0 -76499.096 0 -76499.096 -1.0950694 152164.89 9300 0 -76499.096 0 -76499.096 -0.0085245983 152164.83 9400 0 -76499.096 0 -76499.096 -0.14565883 152164.84 9500 0 -76499.096 0 -76499.096 0.0071070968 152164.8 9600 0 -76499.096 0 -76499.096 0.071624067 152164.8 9700 0 -76499.096 0 -76499.096 -0.042344201 152164.82 9800 0 -76499.096 0 -76499.096 0.079985722 152164.81 9900 0 -76499.096 0 -76499.096 0.056926916 152164.81 10000 0 -76499.096 0 -76499.096 0.011600426 152164.81 10100 0 -76499.096 0 -76499.096 0.041943381 152164.81 10200 0 -76499.096 0 -76499.096 0.038458503 152164.81 10300 0 -76499.096 0 -76499.096 0.13004584 152164.81 10400 0 -76499.096 0 -76499.096 0.023967048 152164.82 10500 0 -76499.096 0 -76499.096 0.019781825 152164.82 10600 0 -76499.096 0 -76499.096 0.017356071 152164.82 10700 0 -76499.096 0 -76499.096 0.070952854 152164.81 10800 0 -76499.096 0 -76499.096 0.037378669 152164.81 10900 0 -76499.096 0 -76499.096 0.038077573 152164.81 11000 0 -76499.096 0 -76499.096 0.021182823 152164.82 11100 0 -76499.096 0 -76499.096 0.078004506 152164.81 11200 0 -76499.096 0 -76499.096 0.023257792 152164.82 11300 0 -76499.096 0 -76499.096 0.033695102 152164.82 11400 0 -76499.096 0 -76499.096 0.076367297 152164.81 11500 0 -76499.096 0 -76499.096 0.023282423 152164.82 11600 0 -76499.096 0 -76499.096 0.033023888 152164.82 11700 0 -76499.096 0 -76499.096 0.064797408 152164.82 11800 0 -76499.096 0 -76499.096 0.069967441 152164.82 11900 0 -76499.096 0 -76499.096 0.028566227 152164.82 12000 0 -76499.096 0 -76499.096 0.0096820265 152164.82 12100 0 -76499.096 0 -76499.096 0.15205221 152164.81 12200 0 -76499.096 0 -76499.096 0.031604672 152164.82 12300 0 -76499.096 0 -76499.096 0.027173727 152164.82 12400 0 -76499.096 0 -76499.096 0.033849464 152164.82 12500 0 -76499.096 0 -76499.096 0.06804513 152164.82 12600 0 -76499.096 0 -76499.096 0.020838759 152164.82 12700 0 -76499.096 0 -76499.096 0.018467829 152164.82 12800 0 -76499.096 0 -76499.096 0.048775878 152164.82 12900 0 -76499.096 0 -76499.096 0.020144839 152164.82 13000 0 -76499.096 0 -76499.096 0.034809443 152164.82 13100 0 -76499.096 0 -76499.096 0.030519028 152164.82 13200 0 -76499.096 0 -76499.096 0.041395592 152164.82 13300 0 -76499.096 0 -76499.096 0.038208084 152164.82 13400 0 -76499.096 0 -76499.096 0.14795461 152164.81 13500 0 -76499.096 0 -76499.096 0.036558483 152164.82 13600 0 -76499.096 0 -76499.096 0.019780381 152164.82 13700 0 -76499.096 0 -76499.096 0.027274697 152164.82 13800 0 -76499.096 0 -76499.096 0.057056407 152164.82 13900 0 -76499.096 0 -76499.096 0.013021079 152164.82 14000 0 -76499.096 0 -76499.096 0.035012235 152164.82 14100 0 -76499.096 0 -76499.096 0.062253096 152164.82 14200 0 -76499.096 0 -76499.096 0.086524594 152164.82 14300 0 -76499.096 0 -76499.096 0.026624539 152164.82 14400 0 -76499.096 0 -76499.096 0.027126288 152164.82 14500 0 -76499.096 0 -76499.096 0.056703434 152164.82 14600 0 -76499.096 0 -76499.096 0.027992432 152164.82 14700 0 -76499.096 0 -76499.096 0.030807727 152164.82 14800 0 -76499.096 0 -76499.096 0.072096153 152164.82 14900 0 -76499.096 0 -76499.096 0.016122877 152164.82 15000 0 -76499.096 0 -76499.096 0.19844454 152164.81 15100 0 -76499.096 0 -76499.096 0.02542049 152164.82 15200 0 -76499.096 0 -76499.096 0.0082617701 152164.82 15300 0 -76499.096 0 -76499.096 0.030425937 152164.82 15400 0 -76499.096 0 -76499.096 0.028195156 152164.82 15500 0 -76499.096 0 -76499.096 0.016820245 152164.82 15600 0 -76499.096 0 -76499.096 0.038271626 152164.82 15700 0 -76499.096 0 -76499.096 0.020965841 152164.82 15800 0 -76499.096 0 -76499.096 0.054771314 152164.82 15900 0 -76499.096 0 -76499.096 0.0071268119 152164.82 16000 0 -76499.096 0 -76499.096 0.036469827 152164.82 16100 0 -76499.096 0 -76499.096 0.07187498 152164.82 16200 0 -76499.096 0 -76499.096 0.024140267 152164.82 16300 0 -76499.096 0 -76499.096 0.020361328 152164.82 16400 0 -76499.096 0 -76499.096 0.026662861 152164.82 16500 0 -76499.096 0 -76499.096 0.028188957 152164.82 16600 0 -76499.096 0 -76499.096 0.016118985 152164.82 16700 0 -76499.096 0 -76499.096 0.022544721 152164.82 16800 0 -76499.096 0 -76499.096 0.015372296 152164.82 16900 0 -76499.096 0 -76499.096 0.054183478 152164.82 17000 0 -76499.096 0 -76499.096 -0.25732101 152164.84 17100 0 -76499.096 0 -76499.096 -0.15159112 152164.84 17200 0 -76499.096 0 -76499.096 -0.06642232 152164.83 17300 0 -76499.096 0 -76499.096 -0.021706423 152164.83 17400 0 -76499.096 0 -76499.096 -0.024980899 152164.83 17500 0 -76499.096 0 -76499.096 -0.030061017 152164.83 17600 0 -76499.096 0 -76499.096 -0.038523944 152164.83 17700 0 -76499.096 0 -76499.096 -0.034403671 152164.83 17800 0 -76499.096 0 -76499.096 -0.039304945 152164.83 17900 0 -76499.096 0 -76499.096 -0.012692227 152164.83 18000 0 -76499.096 0 -76499.096 -0.036270524 152164.83 18100 0 -76499.096 0 -76499.096 -0.024883885 152164.83 18200 0 -76499.096 0 -76499.096 -0.015339431 152164.83 18300 0 -76499.096 0 -76499.096 -0.032685532 152164.83 18400 0 -76499.096 0 -76499.096 -0.010887817 152164.83 18500 0 -76499.096 0 -76499.096 -0.079780159 152164.83 18600 0 -76499.096 0 -76499.096 -0.029637996 152164.83 18700 0 -76499.096 0 -76499.096 -0.019747226 152164.83 18800 0 -76499.096 0 -76499.096 -0.021958336 152164.83 18900 0 -76499.096 0 -76499.096 -0.0098152987 152164.83 19000 0 -76499.096 0 -76499.096 -0.077771702 152164.83 19100 0 -76499.096 0 -76499.096 -0.025664047 152164.83 19200 0 -76499.096 0 -76499.096 -0.027777837 152164.83 19300 0 -76499.096 0 -76499.096 -0.021143021 152164.83 19400 0 -76499.096 0 -76499.096 -0.037510273 152164.83 19500 0 -76499.096 0 -76499.096 -0.036780002 152164.83 19600 0 -76499.096 0 -76499.096 -0.036427251 152164.83 19700 0 -76499.096 0 -76499.096 -0.022933551 152164.83 19800 0 -76499.096 0 -76499.096 -0.019886865 152164.83 19900 0 -76499.096 0 -76499.096 -0.030084273 152164.83 20000 0 -76499.096 0 -76499.096 -0.040758362 152164.83 20100 0 -76499.096 0 -76499.096 -0.03572478 152164.83 20200 0 -76499.096 0 -76499.096 -0.066113573 152164.83 20300 0 -76499.096 0 -76499.096 -0.037097324 152164.83 20400 0 -76499.096 0 -76499.096 -0.01514752 152164.83 20500 0 -76499.096 0 -76499.096 0.004990224 152164.83 20600 0 -76499.096 0 -76499.096 0.0039289217 152164.83 20680 0 -76499.096 0 -76499.096 -0.018302295 152164.83 Loop time of 240.735 on 32 procs for 17280 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.8896192 -76499.0962201 -76499.0962201 Force two-norm initial, final = 349.329 0.00345934 Force max component initial, final = 332.828 0.00303514 Final line search alpha, max atom move = 0.000976562 2.964e-06 Iterations, force evaluations = 17280 43302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.53 | 159.76 | 172.78 | 91.5 | 66.36 Neigh | 17.094 | 37.656 | 44.573 | 154.2 | 15.64 Comm | 15.656 | 31.399 | 68.427 | 334.6 | 13.04 Output | 0.022893 | 0.024677 | 0.027498 | 1.1 | 0.01 Modify | 0.065898 | 0.11578 | 0.17638 | 9.8 | 0.05 Other | | 11.78 | | | 4.89 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2546.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 20770 Dangerous builds = 19134 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20680 0 -76499.096 0 -76499.096 -0.018302295 152164.83 20700 0 -76499.096 0 -76499.096 -0.0024399943 152164.83 20800 0 -76499.096 0 -76499.096 -0.010712326 152164.83 20900 0 -76499.096 0 -76499.096 -0.0093424434 152164.83 21000 0 -76499.096 0 -76499.096 -0.058166175 152164.83 21100 0 -76499.096 0 -76499.096 0.03327528 152164.83 21200 0 -76499.096 0 -76499.096 0.0098835992 152164.83 21300 0 -76499.096 0 -76499.096 -0.013643888 152164.83 21400 0 -76499.096 0 -76499.096 0.0055061422 152164.83 21461 0 -76499.096 0 -76499.096 -0.023623339 152164.83 Loop time of 10.2964 on 32 procs for 781 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.0962201 -76499.0962202 -76499.0962202 Force two-norm initial, final = 0.00345828 0.00428126 Force max component initial, final = 0.00303335 0.00365526 Final line search alpha, max atom move = 0.000711017 2.59895e-06 Iterations, force evaluations = 781 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9005 | 7.6105 | 8.4222 | 30.8 | 73.91 Neigh | 0.30464 | 0.67041 | 0.79313 | 20.6 | 6.51 Comm | 0.63154 | 1.4175 | 3.1732 | 75.5 | 13.77 Output | 0.00077701 | 0.00080336 | 0.00093365 | 0.1 | 0.01 Modify | 0.0032146 | 0.0057228 | 0.0091364 | 2.3 | 0.06 Other | | 0.5915 | | | 5.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2546.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 370 Dangerous builds = 234 print "GAMMA: $a $b ${ener}" GAMMA: 2 32 -76499.096220241 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 33*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-33y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76321.999 0 -76321.999 1849.3423 100 0 -76481.797 0 -76481.797 -3508.8319 200 0 -76494.738 0 -76494.738 -4077.5897 300 0 -76497.183 0 -76497.183 -2278.3299 400 0 -76498.23 0 -76498.23 -396.5468 500 0 -76498.345 0 -76498.345 -196.05617 600 0 -76498.435 0 -76498.435 -0.87254831 700 0 -76498.454 0 -76498.454 60.264678 800 0 -76498.539 0 -76498.539 479.98664 900 0 -76498.548 0 -76498.548 578.28969 1000 0 -76498.55 0 -76498.55 599.31593 1100 0 -76498.551 0 -76498.551 603.88036 1200 0 -76498.552 0 -76498.552 638.04008 1300 0 -76498.556 0 -76498.556 767.18401 1400 0 -76498.557 0 -76498.557 779.61942 1500 0 -76498.557 0 -76498.557 781.95793 1600 0 -76498.557 0 -76498.557 787.51952 1700 0 -76498.557 0 -76498.557 801.02594 1800 0 -76498.557 0 -76498.557 801.07828 1900 0 -76498.557 0 -76498.557 800.51737 2000 0 -76498.557 0 -76498.557 800.23838 2100 0 -76498.557 0 -76498.557 799.92474 2200 0 -76498.557 0 -76498.557 799.81265 2300 0 -76498.557 0 -76498.557 799.7074 2400 0 -76498.557 0 -76498.557 799.54809 2500 0 -76498.557 0 -76498.557 799.49967 2600 0 -76498.557 0 -76498.557 799.44564 2700 0 -76498.557 0 -76498.557 799.45472 2800 0 -76498.557 0 -76498.557 799.42348 2900 0 -76498.557 0 -76498.557 799.38044 2955 0 -76498.557 0 -76498.557 799.41349 Loop time of 43.9311 on 32 procs for 2955 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76321.9987466 -76498.5566847 -76498.5566847 Force two-norm initial, final = 99.6726 9.54252e-05 Force max component initial, final = 9.23158 1.24227e-05 Final line search alpha, max atom move = 1 1.24227e-05 Iterations, force evaluations = 2955 10119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.694 | 35.81 | 40.262 | 82.6 | 81.51 Neigh | 0.0016549 | 0.0036528 | 0.004499 | 1.5 | 0.01 Comm | 2.6696 | 6.5489 | 15.091 | 168.0 | 14.91 Output | 0.0028601 | 0.0029073 | 0.0031533 | 0.1 | 0.01 Modify | 0.014583 | 0.029011 | 0.04823 | 6.8 | 0.07 Other | | 1.537 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34056.9 ave 39727 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089822 Ave neighs/atom = 126.137 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2955 0 -76498.557 0 -76498.557 799.41349 2956 0 -76498.557 0 -76498.557 799.40999 Loop time of 0.025847 on 32 procs for 1 steps with 8640 atoms 56.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.5566847 -76498.5566847 -76498.5566847 Force two-norm initial, final = 9.54252e-05 9.77623e-05 Force max component initial, final = 1.24227e-05 1.70466e-05 Final line search alpha, max atom move = 1 1.70466e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080962 | 0.011317 | 0.012933 | 1.5 | 43.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098085 | 0.0023567 | 0.0056109 | 3.1 | 9.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.54e-06 | 1.1206e-05 | 0.1 | 0.03 Other | | 0.01217 | | | 47.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39742 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2956 0 -76498.557 0 -76498.557 799.40999 152119.73 3000 0 -76498.762 0 -76498.762 -3.1900006 152164.29 3100 0 -76498.763 0 -76498.763 0.14972253 152164.48 3200 0 -76498.763 0 -76498.763 -0.15332101 152164.29 3300 0 -76498.763 0 -76498.763 3.1133242 152164.1 3400 0 -76498.763 0 -76498.763 -5.8221443 152164.74 3500 0 -76498.763 0 -76498.763 -1.2827245 152164.56 3600 0 -76498.763 0 -76498.763 -0.078847758 152164.45 3700 0 -76498.763 0 -76498.763 4.0793692 152164.27 3800 0 -76498.763 0 -76498.763 -0.17638116 152164.51 3900 0 -76498.763 0 -76498.763 -0.29953058 152164.43 4000 0 -76498.763 0 -76498.763 0.36645038 152164.47 4100 0 -76498.763 0 -76498.763 -0.18595661 152164.48 4200 0 -76498.764 0 -76498.764 -0.11658245 152164.84 4300 0 -76498.764 0 -76498.764 0.031354117 152164.85 4400 0 -76498.764 0 -76498.764 0.0014520499 152164.86 4500 0 -76498.764 0 -76498.764 0.038089982 152164.86 4600 0 -76498.764 0 -76498.764 -7.236882 152165.26 4700 0 -76498.764 0 -76498.764 -0.51947256 152164.89 4800 0 -76498.764 0 -76498.764 4.8012364 152164.64 4900 0 -76498.764 0 -76498.764 -0.096221932 152164.93 5000 0 -76498.764 0 -76498.764 0.40902692 152164.9 5100 0 -76498.764 0 -76498.764 0.23022096 152164.92 5200 0 -76498.764 0 -76498.764 0.079010673 152164.93 5300 0 -76498.764 0 -76498.764 0.21214536 152164.92 5400 0 -76498.764 0 -76498.764 0.59202683 152164.9 5500 0 -76498.764 0 -76498.764 0.42046505 152164.93 5600 0 -76498.764 0 -76498.764 0.054646823 152164.96 5700 0 -76498.764 0 -76498.764 -0.35445695 152164.98 5800 0 -76498.764 0 -76498.764 -0.27213298 152164.99 5900 0 -76498.764 0 -76498.764 -0.35371838 152165 6000 0 -76498.764 0 -76498.764 -0.44777143 152165.01 6100 0 -76498.764 0 -76498.764 0.069441633 152164.99 6200 0 -76498.764 0 -76498.764 0.20991307 152164.97 6300 0 -76498.764 0 -76498.764 -0.0048816212 152164.99 6400 0 -76498.764 0 -76498.764 0.012784854 152165.03 6500 0 -76498.764 0 -76498.764 0.1685613 152165.02 6600 0 -76498.764 0 -76498.764 -0.0028192889 152165.03 6700 0 -76498.764 0 -76498.764 0.015501568 152165.02 6800 0 -76498.764 0 -76498.764 0.020729849 152165 6900 0 -76498.764 0 -76498.764 -0.0011535947 152165 7000 0 -76498.764 0 -76498.764 -0.0050633298 152165 7100 0 -76498.764 0 -76498.764 0.24780317 152164.98 7200 0 -76498.764 0 -76498.764 -0.014791731 152165 7300 0 -76498.764 0 -76498.764 -0.030376332 152165.01 7400 0 -76498.764 0 -76498.764 -0.18876332 152165.02 7500 0 -76498.764 0 -76498.764 0.0064291994 152165.01 7600 0 -76498.764 0 -76498.764 0.010665572 152165.01 7700 0 -76498.764 0 -76498.764 0.02713224 152165 7800 0 -76498.764 0 -76498.764 -0.29513758 152165.02 7900 0 -76498.764 0 -76498.764 0.36838759 152164.99 8000 0 -76498.764 0 -76498.764 0.10366891 152165 8070 0 -76498.764 0 -76498.764 -0.071753449 152165.01 Loop time of 86.016 on 32 procs for 5114 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.5566847 -76498.7644147 -76498.7644147 Force two-norm initial, final = 350.252 0.0291712 Force max component initial, final = 333.796 0.0280977 Final line search alpha, max atom move = 2.71944e-05 7.64099e-07 Iterations, force evaluations = 5114 17012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.41 | 61.65 | 67.404 | 78.0 | 71.67 Neigh | 3.776 | 8.3092 | 9.8519 | 72.3 | 9.66 Comm | 5.4261 | 11.539 | 26.048 | 217.7 | 13.42 Output | 0.004905 | 0.0050629 | 0.0053334 | 0.1 | 0.01 Modify | 0.025484 | 0.051575 | 0.079177 | 7.4 | 0.06 Other | | 4.461 | | | 5.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 4588 Dangerous builds = 3522 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8070 0 -76498.764 0 -76498.764 -0.071753449 152165.01 8100 0 -76498.764 0 -76498.764 -0.01808579 152165.01 8200 0 -76498.764 0 -76498.764 -0.22475215 152165.02 8300 0 -76498.764 0 -76498.764 -0.0096740559 152165.01 8400 0 -76498.764 0 -76498.764 0.0056270973 152165.01 8500 0 -76498.764 0 -76498.764 -0.070023764 152165.01 8600 0 -76498.764 0 -76498.764 -0.023906308 152165.01 8700 0 -76498.764 0 -76498.764 -0.04235727 152165.01 8800 0 -76498.764 0 -76498.764 -0.16357154 152165.02 8900 0 -76498.764 0 -76498.764 -0.0098762866 152165.01 9000 0 -76498.764 0 -76498.764 -0.011488043 152165.01 9100 0 -76498.764 0 -76498.764 0.019813169 152165.01 9200 0 -76498.764 0 -76498.764 -0.013911835 152165.01 9300 0 -76498.764 0 -76498.764 0.043315884 152165.01 9400 0 -76498.764 0 -76498.764 -0.00032173662 152165.01 9500 0 -76498.764 0 -76498.764 0.0060320162 152165.01 9600 0 -76498.764 0 -76498.764 -0.41954301 152165.03 9700 0 -76498.764 0 -76498.764 -0.0027071305 152165.01 9800 0 -76498.764 0 -76498.764 -0.00010741838 152165.01 9900 0 -76498.764 0 -76498.764 0.018182383 152165.01 10000 0 -76498.764 0 -76498.764 0.40512891 152164.99 10100 0 -76498.764 0 -76498.764 -0.020235875 152165.01 10200 0 -76498.764 0 -76498.764 -0.036771045 152165.01 10300 0 -76498.764 0 -76498.764 0.086032262 152165.01 10400 0 -76498.764 0 -76498.764 0.0054221218 152165.01 10500 0 -76498.764 0 -76498.764 0.0069242772 152165.01 10600 0 -76498.764 0 -76498.764 0.0043459547 152165.01 10700 0 -76498.764 0 -76498.764 0.18003999 152165 10800 0 -76498.764 0 -76498.764 0.00041448426 152165.01 10900 0 -76498.764 0 -76498.764 -0.0039523071 152165.01 11000 0 -76498.764 0 -76498.764 -0.04692877 152165.01 11100 0 -76498.764 0 -76498.764 -0.099126733 152165.02 11200 0 -76498.764 0 -76498.764 0.0030749237 152165.01 11300 0 -76498.764 0 -76498.764 0.052340631 152165.01 11400 0 -76498.764 0 -76498.764 -0.068570323 152165.01 11500 0 -76498.764 0 -76498.764 -0.023990671 152165.01 11600 0 -76498.764 0 -76498.764 -0.0050743969 152165.01 11700 0 -76498.764 0 -76498.764 0.0030833578 152165.01 11800 0 -76498.764 0 -76498.764 -0.03427039 152165.01 11900 0 -76498.764 0 -76498.764 0.0011312787 152165.01 12000 0 -76498.764 0 -76498.764 0.13814116 152165 12100 0 -76498.764 0 -76498.764 0.034796377 152165.01 12200 0 -76498.764 0 -76498.764 -0.0064809381 152165.01 12300 0 -76498.764 0 -76498.764 0.0048421778 152165.01 12400 0 -76498.764 0 -76498.764 0.0074014942 152165.01 12500 0 -76498.764 0 -76498.764 0.040551512 152165.01 12600 0 -76498.764 0 -76498.764 -0.0032208389 152165.01 12700 0 -76498.764 0 -76498.764 0.030714521 152165.01 12800 0 -76498.764 0 -76498.764 -0.039192273 152165.01 12900 0 -76498.764 0 -76498.764 0.0053922244 152165.01 13000 0 -76498.764 0 -76498.764 0.014044433 152165.01 13100 0 -76498.764 0 -76498.764 0.0091301892 152165.01 13200 0 -76498.764 0 -76498.764 -0.015844268 152165.01 13300 0 -76498.764 0 -76498.764 -0.010551829 152165.01 13400 0 -76498.764 0 -76498.764 -0.0096142236 152165.01 13500 0 -76498.764 0 -76498.764 0.0043305868 152165.01 13600 0 -76498.764 0 -76498.764 0.006458675 152165.01 13700 0 -76498.764 0 -76498.764 -0.29438096 152165.03 13800 0 -76498.764 0 -76498.764 -0.0073868773 152165.01 13900 0 -76498.764 0 -76498.764 0.0068772969 152165.01 14000 0 -76498.764 0 -76498.764 0.080301597 152165.01 14100 0 -76498.764 0 -76498.764 -0.031945804 152165.01 14200 0 -76498.764 0 -76498.764 0.010449058 152165.01 14300 0 -76498.764 0 -76498.764 -0.0076533118 152165.01 14400 0 -76498.764 0 -76498.764 -0.0065992566 152165.01 14500 0 -76498.764 0 -76498.764 -0.0056156242 152165.01 14600 0 -76498.764 0 -76498.764 -0.0070550651 152165.01 14700 0 -76498.764 0 -76498.764 -0.71828162 152165.05 14800 0 -76498.764 0 -76498.764 0.0097886537 152165.01 14900 0 -76498.764 0 -76498.764 0.12682063 152165.01 15000 0 -76498.764 0 -76498.764 0.011583833 152165.01 15100 0 -76498.764 0 -76498.764 0.03605205 152165.01 15200 0 -76498.764 0 -76498.764 0.45560052 152164.99 15300 0 -76498.764 0 -76498.764 -0.22969462 152165.02 15400 0 -76498.764 0 -76498.764 -0.00085036448 152165.01 15500 0 -76498.764 0 -76498.764 -0.011576713 152165.01 15600 0 -76498.764 0 -76498.764 0.024628381 152165.01 15700 0 -76498.764 0 -76498.764 0.024042617 152165.01 15800 0 -76498.764 0 -76498.764 -0.0010709784 152165.01 15900 0 -76498.764 0 -76498.764 -0.15226048 152165.02 16000 0 -76498.764 0 -76498.764 -0.022220972 152165.01 16100 0 -76498.764 0 -76498.764 0.0030900617 152165.01 16200 0 -76498.764 0 -76498.764 0.0017835824 152165.01 16300 0 -76498.764 0 -76498.764 -0.02073792 152165.01 16400 0 -76498.764 0 -76498.764 0.010599952 152165.01 16500 0 -76498.764 0 -76498.764 -0.0048157796 152165.01 16600 0 -76498.764 0 -76498.764 -0.087412311 152165.02 16700 0 -76498.764 0 -76498.764 -0.0054322108 152165.01 16800 0 -76498.764 0 -76498.764 -0.097434393 152165.02 16900 0 -76498.764 0 -76498.764 -0.030856156 152165.01 17000 0 -76498.764 0 -76498.764 0.04022377 152165.01 17100 0 -76498.764 0 -76498.764 -0.023346748 152165.01 17200 0 -76498.764 0 -76498.764 0.16453812 152165 17300 0 -76498.764 0 -76498.764 0.016186258 152165.01 17400 0 -76498.764 0 -76498.764 -0.22780504 152165.02 17500 0 -76498.764 0 -76498.764 0.0012137977 152165.01 17600 0 -76498.764 0 -76498.764 0.079895112 152165.01 17700 0 -76498.764 0 -76498.764 -0.37081676 152165.03 17800 0 -76498.764 0 -76498.764 -0.0046508958 152165.01 17900 0 -76498.764 0 -76498.764 -0.0087911817 152165.01 18000 0 -76498.764 0 -76498.764 -0.0028340325 152165.01 18100 0 -76498.764 0 -76498.764 -0.0030628018 152165.01 18200 0 -76498.764 0 -76498.764 0.021828255 152165.01 18300 0 -76498.764 0 -76498.764 -0.070609296 152165.02 18400 0 -76498.764 0 -76498.764 0.16379304 152165 18500 0 -76498.764 0 -76498.764 -0.0073965579 152165.01 18600 0 -76498.764 0 -76498.764 0.04456102 152165.01 18700 0 -76498.764 0 -76498.764 -0.0068614845 152165.01 18800 0 -76498.764 0 -76498.764 0.007278042 152165.01 18900 0 -76498.764 0 -76498.764 -0.010499662 152165.01 19000 0 -76498.764 0 -76498.764 -0.052708424 152165.02 19100 0 -76498.764 0 -76498.764 -0.24490684 152165.03 19199 0 -76498.764 0 -76498.764 -0.00054211998 152165.01 Loop time of 153.452 on 32 procs for 11129 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.7644147 -76498.7644292 -76498.7644292 Force two-norm initial, final = 0.0291548 0.00135407 Force max component initial, final = 0.028081 0.00111711 Final line search alpha, max atom move = 0.00390625 4.36371e-06 Iterations, force evaluations = 11129 31667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.115 | 113.76 | 125.78 | 119.3 | 74.13 Neigh | 4.5642 | 10.041 | 11.928 | 79.5 | 6.54 Comm | 9.4064 | 21.185 | 47.844 | 294.5 | 13.81 Output | 0.010825 | 0.011 | 0.011825 | 0.2 | 0.01 Modify | 0.046634 | 0.090638 | 0.1497 | 10.6 | 0.06 Other | | 8.368 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2527.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 5544 Dangerous builds = 3715 print "GAMMA: $a $b ${ener}" GAMMA: 2 33 -76498.764429169 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 34*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-34y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76337.446 0 -76337.446 1460.9843 100 0 -76477.391 0 -76477.391 -3183.781 200 0 -76494.269 0 -76494.269 -4032.3188 300 0 -76496.443 0 -76496.443 -2609.0902 400 0 -76497.965 0 -76497.965 65.484916 500 0 -76498.015 0 -76498.015 143.3683 600 0 -76498.064 0 -76498.064 221.19591 700 0 -76498.116 0 -76498.116 345.01068 800 0 -76498.127 0 -76498.127 374.70264 900 0 -76498.15 0 -76498.15 515.4971 1000 0 -76498.167 0 -76498.167 545.38357 1100 0 -76498.172 0 -76498.172 564.25401 1200 0 -76498.177 0 -76498.177 601.66065 1300 0 -76498.186 0 -76498.186 764.43458 1400 0 -76498.189 0 -76498.189 768.89469 1500 0 -76498.189 0 -76498.189 776.74612 1600 0 -76498.189 0 -76498.189 780.99794 1700 0 -76498.189 0 -76498.189 784.20868 1800 0 -76498.189 0 -76498.189 788.59608 1900 0 -76498.19 0 -76498.19 794.04932 2000 0 -76498.19 0 -76498.19 795.65297 2100 0 -76498.19 0 -76498.19 796.79644 2200 0 -76498.19 0 -76498.19 797.65692 2300 0 -76498.19 0 -76498.19 799.48623 2400 0 -76498.19 0 -76498.19 803.78679 2500 0 -76498.19 0 -76498.19 803.9949 2600 0 -76498.19 0 -76498.19 806.37489 2700 0 -76498.19 0 -76498.19 807.0659 2800 0 -76498.19 0 -76498.19 807.18381 2900 0 -76498.19 0 -76498.19 807.39964 3000 0 -76498.19 0 -76498.19 807.61118 3100 0 -76498.19 0 -76498.19 807.79241 3200 0 -76498.19 0 -76498.19 809.14897 3300 0 -76498.19 0 -76498.19 809.06168 3400 0 -76498.19 0 -76498.19 809.03323 3500 0 -76498.19 0 -76498.19 808.94308 3600 0 -76498.19 0 -76498.19 808.93829 3700 0 -76498.19 0 -76498.19 808.84026 3800 0 -76498.19 0 -76498.19 808.82858 3900 0 -76498.19 0 -76498.19 808.80379 4000 0 -76498.19 0 -76498.19 808.77341 4100 0 -76498.19 0 -76498.19 808.74792 4200 0 -76498.19 0 -76498.19 808.73167 4300 0 -76498.19 0 -76498.19 808.72424 4400 0 -76498.19 0 -76498.19 808.69695 4500 0 -76498.19 0 -76498.19 808.70812 4600 0 -76498.19 0 -76498.19 808.69449 4700 0 -76498.19 0 -76498.19 808.69505 4788 0 -76498.19 0 -76498.19 808.65811 Loop time of 103.853 on 32 procs for 4788 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76337.4461316 -76498.1897499 -76498.1897499 Force two-norm initial, final = 86.0499 9.90294e-05 Force max component initial, final = 7.63505 3.57376e-05 Final line search alpha, max atom move = 1 3.57376e-05 Iterations, force evaluations = 4788 23992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.906 | 84.78 | 94.979 | 126.6 | 81.63 Neigh | 0.001651 | 0.0036493 | 0.004494 | 1.5 | 0.00 Comm | 6.3472 | 15.319 | 35.615 | 261.9 | 14.75 Output | 0.0045216 | 0.0046502 | 0.0049851 | 0.1 | 0.00 Modify | 0.039053 | 0.071602 | 0.10831 | 8.9 | 0.07 Other | | 3.674 | | | 3.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2505.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34060.5 ave 39731 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089936 Ave neighs/atom = 126.15 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4788 0 -76498.19 0 -76498.19 808.65811 4789 0 -76498.19 0 -76498.19 808.65905 Loop time of 0.0258553 on 32 procs for 1 steps with 8640 atoms 58.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.1897499 -76498.1897499 -76498.1897499 Force two-norm initial, final = 9.90294e-05 8.71506e-05 Force max component initial, final = 3.57376e-05 2.87895e-05 Final line search alpha, max atom move = 1 2.87895e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008055 | 0.011302 | 0.012609 | 1.5 | 43.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087905 | 0.0020456 | 0.0049419 | 3.2 | 7.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 8.0019e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.0125 | | | 48.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513.75 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.7 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090422 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4789 0 -76498.19 0 -76498.19 808.65905 152119.73 4800 0 -76498.394 0 -76498.394 -54.268781 152168.19 4900 0 -76498.398 0 -76498.398 1.658924 152164.2 5000 0 -76498.398 0 -76498.398 -2.0747809 152164.46 5100 0 -76498.398 0 -76498.398 -2.1699031 152164.45 5200 0 -76498.398 0 -76498.398 -0.57572341 152164.44 5300 0 -76498.398 0 -76498.398 -1.231762 152164.59 5400 0 -76498.398 0 -76498.398 1.9245793 152164.38 5500 0 -76498.398 0 -76498.398 11.002415 152163.88 5600 0 -76498.399 0 -76498.399 1.1782168 152164.52 5700 0 -76498.399 0 -76498.399 2.1736067 152164.42 5800 0 -76498.399 0 -76498.399 -0.25075908 152164.56 5900 0 -76498.399 0 -76498.399 -0.038931971 152164.55 6000 0 -76498.399 0 -76498.399 -3.3554384 152164.73 6100 0 -76498.399 0 -76498.399 -6.7879375 152164.92 6200 0 -76498.399 0 -76498.399 -0.91954519 152164.6 6300 0 -76498.399 0 -76498.399 0.0093904531 152164.56 6400 0 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27000 0 -76498.399 0 -76498.399 0.087857788 152164.84 27100 0 -76498.399 0 -76498.399 0.10832367 152164.84 27200 0 -76498.399 0 -76498.399 0.17764636 152164.84 27300 0 -76498.399 0 -76498.399 0.056560592 152164.84 27400 0 -76498.399 0 -76498.399 0.053797244 152164.84 27500 0 -76498.399 0 -76498.399 0.14242027 152164.84 27600 0 -76498.399 0 -76498.399 0.043932524 152164.84 27700 0 -76498.399 0 -76498.399 0.037680992 152164.84 27800 0 -76498.399 0 -76498.399 0.054087684 152164.84 27900 0 -76498.399 0 -76498.399 0.058774318 152164.84 28000 0 -76498.399 0 -76498.399 0.024803369 152164.84 28100 0 -76498.399 0 -76498.399 0.096732196 152164.84 28200 0 -76498.399 0 -76498.399 0.089972362 152164.84 28300 0 -76498.399 0 -76498.399 0.048252043 152164.84 28400 0 -76498.399 0 -76498.399 0.028202117 152164.84 28500 0 -76498.399 0 -76498.399 0.068246781 152164.84 28600 0 -76498.399 0 -76498.399 0.073803106 152164.84 28700 0 -76498.399 0 -76498.399 0.14116077 152164.84 28800 0 -76498.399 0 -76498.399 0.0063934073 152164.84 28900 0 -76498.399 0 -76498.399 0.22835568 152164.83 29000 0 -76498.399 0 -76498.399 0.43533819 152164.82 29100 0 -76498.399 0 -76498.399 0.11773136 152164.84 29200 0 -76498.399 0 -76498.399 0.049782913 152164.84 29300 0 -76498.399 0 -76498.399 0.035074978 152164.84 29400 0 -76498.399 0 -76498.399 0.044176526 152164.84 29500 0 -76498.399 0 -76498.399 0.033491829 152164.84 29600 0 -76498.399 0 -76498.399 0.080155798 152164.84 29700 0 -76498.399 0 -76498.399 0.078396511 152164.84 29800 0 -76498.399 0 -76498.399 0.064075269 152164.84 29900 0 -76498.399 0 -76498.399 0.030523951 152164.84 30000 0 -76498.399 0 -76498.399 0.034304472 152164.84 30100 0 -76498.399 0 -76498.399 0.072750385 152164.84 30200 0 -76498.399 0 -76498.399 0.069720607 152164.84 30300 0 -76498.399 0 -76498.399 0.085710811 152164.84 30400 0 -76498.399 0 -76498.399 0.10420493 152164.84 30500 0 -76498.399 0 -76498.399 0.02823508 152164.84 30600 0 -76498.399 0 -76498.399 0.037860621 152164.84 30700 0 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152164.83 32600 0 -76498.399 0 -76498.399 0.15761783 152164.83 32700 0 -76498.399 0 -76498.399 0.060634404 152164.84 32800 0 -76498.399 0 -76498.399 0.092703532 152164.84 32900 0 -76498.399 0 -76498.399 0.051125768 152164.84 33000 0 -76498.399 0 -76498.399 0.082986552 152164.84 33100 0 -76498.399 0 -76498.399 0.081238172 152164.84 33200 0 -76498.399 0 -76498.399 0.12514745 152164.83 33300 0 -76498.399 0 -76498.399 0.11456547 152164.83 33400 0 -76498.399 0 -76498.399 0.098142504 152164.84 33500 0 -76498.399 0 -76498.399 0.43784301 152164.82 33600 0 -76498.399 0 -76498.399 0.10157563 152164.84 33700 0 -76498.399 0 -76498.399 0.11205399 152164.83 33800 0 -76498.399 0 -76498.399 0.13587097 152164.83 33900 0 -76498.399 0 -76498.399 0.16048965 152164.83 34000 0 -76498.399 0 -76498.399 0.22679774 152164.83 34100 0 -76498.399 0 -76498.399 0.039305509 152164.84 34200 0 -76498.399 0 -76498.399 0.053867191 152164.84 34300 0 -76498.399 0 -76498.399 0.080668647 152164.84 34400 0 -76498.399 0 -76498.399 0.077283751 152164.84 34500 0 -76498.399 0 -76498.399 0.15112352 152164.83 34600 0 -76498.399 0 -76498.399 0.19520257 152164.83 34700 0 -76498.399 0 -76498.399 0.24923174 152164.83 34789 0 -76498.399 0 -76498.399 0.070011995 152164.84 Loop time of 415.012 on 32 procs for 30000 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.1897499 -76498.3994343 -76498.3994343 Force two-norm initial, final = 351.817 0.0232974 Force max component initial, final = 335.677 0.016042 Final line search alpha, max atom move = 0.254901 0.00408911 Iterations, force evaluations = 30000 65868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.98 | 250.54 | 265.17 | 59.4 | 60.37 Neigh | 43.005 | 94.513 | 112.13 | 243.5 | 22.77 Comm | 27.941 | 51.88 | 109.79 | 404.8 | 12.50 Output | 0.030042 | 0.030393 | 0.03269 | 0.3 | 0.01 Modify | 0.10333 | 0.17525 | 0.25276 | 9.8 | 0.04 Other | | 17.87 | | | 4.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 52265 Dangerous builds = 50269 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34789 0 -76498.399 0 -76498.399 0.070011995 152164.84 34800 0 -76498.399 0 -76498.399 0.98150641 152164.79 34900 0 -76498.399 0 -76498.399 -0.034384486 152164.84 35000 0 -76498.399 0 -76498.399 0.013251475 152164.84 35095 0 -76498.399 0 -76498.399 0.11547916 152164.84 Loop time of 4.8015 on 32 procs for 306 steps with 8640 atoms 77.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.3994343 -76498.3994346 -76498.3994346 Force two-norm initial, final = 0.0232951 0.08659 Force max component initial, final = 0.0160392 0.0576313 Final line search alpha, max atom move = 1.02329e-05 5.89734e-07 Iterations, force evaluations = 306 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6577 | 3.3988 | 3.7417 | 19.9 | 70.79 Neigh | 0.1662 | 0.36527 | 0.43286 | 15.1 | 7.61 Comm | 0.28644 | 0.63118 | 1.4383 | 51.8 | 13.15 Output | 0.00026274 | 0.0002851 | 0.00030684 | 0.0 | 0.01 Modify | 0.0013859 | 0.0027136 | 0.0040965 | 1.7 | 0.06 Other | | 0.4032 | | | 8.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.25 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 202 Dangerous builds = 141 print "GAMMA: $a $b ${ener}" GAMMA: 2 34 -76498.3994346276 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 35*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-35y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76350.773 0 -76350.773 1032.2296 100 0 -76475.179 0 -76475.179 -3145.291 200 0 -76493.559 0 -76493.559 -4021.7971 300 0 -76495.25 0 -76495.25 -3175.5231 400 0 -76497.578 0 -76497.578 227.24762 500 0 -76497.635 0 -76497.635 327.53183 600 0 -76497.681 0 -76497.681 392.97246 700 0 -76497.706 0 -76497.706 439.474 800 0 -76497.75 0 -76497.75 632.87357 900 0 -76497.775 0 -76497.775 677.69567 1000 0 -76497.78 0 -76497.78 696.428 1100 0 -76497.783 0 -76497.783 715.13962 1200 0 -76497.788 0 -76497.788 784.87587 1300 0 -76497.789 0 -76497.789 786.45566 1400 0 -76497.789 0 -76497.789 795.29734 1500 0 -76497.789 0 -76497.789 793.6551 1600 0 -76497.79 0 -76497.79 798.93734 1700 0 -76497.79 0 -76497.79 800.07192 1800 0 -76497.79 0 -76497.79 802.10022 1836 0 -76497.79 0 -76497.79 801.78531 Loop time of 37.9722 on 32 procs for 1836 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76350.7726632 -76497.7896983 -76497.7896983 Force two-norm initial, final = 71.104 0.00899748 Force max component initial, final = 5.90017 0.00213518 Final line search alpha, max atom move = 0.125 0.000266897 Iterations, force evaluations = 1836 8750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 31.055 | 34.682 | 77.0 | 81.78 Neigh | 0.00247 | 0.0054701 | 0.0068061 | 1.9 | 0.01 Comm | 2.3997 | 5.5807 | 13.095 | 159.6 | 14.70 Output | 0.0017459 | 0.0018003 | 0.001919 | 0.1 | 0.00 Modify | 0.014431 | 0.022303 | 0.03046 | 3.0 | 0.06 Other | | 1.307 | | | 3.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2514.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34075.4 ave 39676 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090412 Ave neighs/atom = 126.205 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1836 0 -76497.79 0 -76497.79 801.78531 1900 0 -76497.79 0 -76497.79 803.22052 2000 0 -76497.79 0 -76497.79 805.33387 2100 0 -76497.79 0 -76497.79 810.53212 2200 0 -76497.79 0 -76497.79 810.48839 2300 0 -76497.79 0 -76497.79 813.14199 2400 0 -76497.79 0 -76497.79 813.90327 2500 0 -76497.79 0 -76497.79 815.20109 2600 0 -76497.79 0 -76497.79 815.13903 2700 0 -76497.79 0 -76497.79 815.19675 2800 0 -76497.79 0 -76497.79 815.30333 2900 0 -76497.79 0 -76497.79 815.30076 3000 0 -76497.79 0 -76497.79 815.33232 3100 0 -76497.79 0 -76497.79 815.33226 3200 0 -76497.79 0 -76497.79 815.33269 3300 0 -76497.79 0 -76497.79 815.38817 3400 0 -76497.79 0 -76497.79 815.45126 3500 0 -76497.79 0 -76497.79 815.45117 3600 0 -76497.79 0 -76497.79 815.45669 3700 0 -76497.79 0 -76497.79 815.46275 3800 0 -76497.79 0 -76497.79 815.47089 3900 0 -76497.79 0 -76497.79 815.46004 4000 0 -76497.79 0 -76497.79 815.45283 4100 0 -76497.79 0 -76497.79 815.45569 4200 0 -76497.79 0 -76497.79 815.46411 4300 0 -76497.79 0 -76497.79 815.456 4400 0 -76497.79 0 -76497.79 815.44037 4500 0 -76497.79 0 -76497.79 815.44841 4553 0 -76497.79 0 -76497.79 815.44304 Loop time of 61.006 on 32 procs for 2717 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7896983 -76497.7900141 -76497.7900141 Force two-norm initial, final = 0.00899748 9.17702e-05 Force max component initial, final = 0.00213518 1.82395e-05 Final line search alpha, max atom move = 1 1.82395e-05 Iterations, force evaluations = 2717 14309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.302 | 50.339 | 55.706 | 96.9 | 82.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.905 | 8.811 | 21.455 | 212.8 | 14.44 Output | 0.0026467 | 0.0026998 | 0.0029056 | 0.1 | 0.00 Modify | 0.020881 | 0.037551 | 0.054027 | 5.0 | 0.06 Other | | 1.816 | | | 2.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.12 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4553 0 -76497.79 0 -76497.79 815.44304 152119.73 4600 0 -76497.998 0 -76497.998 3.0640485 152164.86 4700 0 -76497.999 0 -76497.999 6.5356088 152164.78 4800 0 -76497.999 0 -76497.999 -0.16609006 152165.14 4900 0 -76497.999 0 -76497.999 -0.70386462 152165.27 5000 0 -76497.999 0 -76497.999 3.7476962 152164.95 5100 0 -76498 0 -76498 -0.2205532 152165.31 5200 0 -76498 0 -76498 -0.85392402 152165.23 5300 0 -76498 0 -76498 -2.0697307 152165.38 5400 0 -76498 0 -76498 0.44016761 152165.24 5500 0 -76498 0 -76498 2.9024895 152165.23 5600 0 -76498 0 -76498 -1.5419464 152165.48 5700 0 -76498 0 -76498 0.93739941 152165.43 5800 0 -76498 0 -76498 -0.58584205 152165.51 5900 0 -76498 0 -76498 1.9231974 152165.39 6000 0 -76498 0 -76498 0.71901402 152165.53 6100 0 -76498 0 -76498 -0.68378874 152165.63 6200 0 -76498 0 -76498 -0.03320389 152165.58 6300 0 -76498 0 -76498 -0.60778142 152165.62 6400 0 -76498 0 -76498 0.18124531 152165.59 6500 0 -76498 0 -76498 -0.11033689 152165.61 6600 0 -76498.001 0 -76498.001 -0.030979828 152165.83 6700 0 -76498.001 0 -76498.001 -1.4266622 152165.88 6800 0 -76498.001 0 -76498.001 0.0047275562 152165.81 6900 0 -76498.001 0 -76498.001 0.010603727 152165.82 7000 0 -76498.001 0 -76498.001 -0.5301095 152165.86 7100 0 -76498.001 0 -76498.001 0.71217477 152165.77 7200 0 -76498.001 0 -76498.001 0.034701871 152165.79 7300 0 -76498.001 0 -76498.001 -0.25204448 152165.81 7400 0 -76498.001 0 -76498.001 -0.13334068 152165.8 7500 0 -76498.001 0 -76498.001 -0.060368391 152165.8 7600 0 -76498.001 0 -76498.001 0.25759111 152165.78 7700 0 -76498.001 0 -76498.001 -0.096725306 152165.8 7800 0 -76498.001 0 -76498.001 0.024772604 152165.8 7900 0 -76498.001 0 -76498.001 -0.10562315 152165.8 8000 0 -76498.001 0 -76498.001 -0.018250914 152165.82 8100 0 -76498.001 0 -76498.001 0.0050758915 152165.81 8200 0 -76498.001 0 -76498.001 -0.84149386 152165.86 8300 0 -76498.001 0 -76498.001 0.0027315161 152165.81 8400 0 -76498.001 0 -76498.001 0.31435882 152165.79 8500 0 -76498.001 0 -76498.001 0.8224365 152165.76 8600 0 -76498.001 0 -76498.001 0.22900365 152165.79 8700 0 -76498.001 0 -76498.001 0.14168116 152165.8 8800 0 -76498.001 0 -76498.001 0.049360575 152165.8 8900 0 -76498.001 0 -76498.001 0.12077802 152165.8 9000 0 -76498.001 0 -76498.001 0.08130266 152165.81 9100 0 -76498.001 0 -76498.001 0.0087536504 152165.81 9200 0 -76498.001 0 -76498.001 0.11888463 152165.8 9300 0 -76498.001 0 -76498.001 0.022158774 152165.81 9400 0 -76498.001 0 -76498.001 0.09189563 152165.8 9500 0 -76498.001 0 -76498.001 0.054359466 152165.8 9600 0 -76498.001 0 -76498.001 0.068353908 152165.8 9700 0 -76498.001 0 -76498.001 0.11831496 152165.79 9800 0 -76498.001 0 -76498.001 0.10601496 152165.8 9900 0 -76498.001 0 -76498.001 0.043512176 152165.8 10000 0 -76498.001 0 -76498.001 0.096937547 152165.79 10100 0 -76498.001 0 -76498.001 0.056570056 152165.8 10200 0 -76498.001 0 -76498.001 0.072425208 152165.8 10300 0 -76498.001 0 -76498.001 0.040916546 152165.8 10400 0 -76498.001 0 -76498.001 -0.99305744 152165.9 10500 0 -76498.001 0 -76498.001 -0.079869953 152165.81 10600 0 -76498.001 0 -76498.001 -0.023717222 152165.84 10700 0 -76498.001 0 -76498.001 0.0038174291 152165.8 10800 0 -76498.001 0 -76498.001 -0.884148 152165.92 10900 0 -76498.001 0 -76498.001 0.019318907 152165.8 11000 0 -76498.001 0 -76498.001 -0.085896166 152165.81 11100 0 -76498.001 0 -76498.001 -0.3853835 152165.82 11200 0 -76498.001 0 -76498.001 -0.0073657812 152165.8 11300 0 -76498.001 0 -76498.001 0.057329835 152165.8 11400 0 -76498.001 0 -76498.001 -0.0045257314 152165.8 11500 0 -76498.001 0 -76498.001 -0.011869171 152165.8 11600 0 -76498.001 0 -76498.001 -0.28259778 152165.82 11700 0 -76498.001 0 -76498.001 -0.01902097 152165.8 11800 0 -76498.001 0 -76498.001 -0.042023695 152165.81 11900 0 -76498.001 0 -76498.001 -0.052321212 152165.81 12000 0 -76498.001 0 -76498.001 -0.044164672 152165.8 12100 0 -76498.001 0 -76498.001 -0.071143147 152165.81 12200 0 -76498.001 0 -76498.001 -0.29494582 152165.8 12300 0 -76498.001 0 -76498.001 -0.085993683 152165.81 12400 0 -76498.001 0 -76498.001 -0.062499329 152165.81 12500 0 -76498.001 0 -76498.001 -0.17023248 152165.81 12600 0 -76498.001 0 -76498.001 -0.025432415 152165.8 12700 0 -76498.001 0 -76498.001 -0.15480076 152165.81 12800 0 -76498.001 0 -76498.001 -0.07469343 152165.81 12900 0 -76498.001 0 -76498.001 -0.047361733 152165.8 13000 0 -76498.001 0 -76498.001 -0.082724953 152165.81 13100 0 -76498.001 0 -76498.001 -0.056743539 152165.8 13200 0 -76498.001 0 -76498.001 -0.53129631 152165.81 13300 0 -76498.001 0 -76498.001 -0.022377095 152165.8 13400 0 -76498.001 0 -76498.001 -0.13255309 152165.81 13500 0 -76498.001 0 -76498.001 -0.098141462 152165.81 13600 0 -76498.001 0 -76498.001 -0.10745843 152165.81 13700 0 -76498.001 0 -76498.001 -0.17171839 152165.81 13800 0 -76498.001 0 -76498.001 -0.050398243 152165.8 13900 0 -76498.001 0 -76498.001 -0.058812568 152165.81 14000 0 -76498.001 0 -76498.001 -0.10531403 152165.8 14100 0 -76498.001 0 -76498.001 -0.13582505 152165.8 14200 0 -76498.001 0 -76498.001 -0.072814634 152165.81 14300 0 -76498.001 0 -76498.001 -0.077964166 152165.81 14400 0 -76498.001 0 -76498.001 -0.068428276 152165.8 14500 0 -76498.001 0 -76498.001 -0.054940774 152165.8 14600 0 -76498.001 0 -76498.001 -0.082112356 152165.81 14700 0 -76498.001 0 -76498.001 -0.11780301 152165.8 14800 0 -76498.001 0 -76498.001 -0.043892706 152165.8 14900 0 -76498.001 0 -76498.001 -0.048288182 152165.8 15000 0 -76498.001 0 -76498.001 -0.014439641 152165.81 15100 0 -76498.001 0 -76498.001 0.0037150172 152165.8 15200 0 -76498.001 0 -76498.001 0.028062054 152165.8 15300 0 -76498.001 0 -76498.001 0.053771172 152165.82 15400 0 -76498.001 0 -76498.001 0.10812701 152165.79 15500 0 -76498.001 0 -76498.001 0.00012418734 152165.8 15600 0 -76498.001 0 -76498.001 0.11111969 152165.79 15700 0 -76498.001 0 -76498.001 -0.022085829 152165.8 15800 0 -76498.001 0 -76498.001 0.0023949368 152165.8 15900 0 -76498.001 0 -76498.001 -0.0045429204 152165.8 16000 0 -76498.001 0 -76498.001 -1.1630123 152165.92 16100 0 -76498.001 0 -76498.001 0.1368871 152165.79 16200 0 -76498.001 0 -76498.001 0.30892453 152165.78 16300 0 -76498.001 0 -76498.001 0.088815561 152165.79 16400 0 -76498.001 0 -76498.001 -0.01481755 152165.8 16500 0 -76498.001 0 -76498.001 -0.071170648 152165.8 16600 0 -76498.001 0 -76498.001 0.071095065 152165.79 16700 0 -76498.001 0 -76498.001 -0.001625434 152165.8 16800 0 -76498.001 0 -76498.001 -0.0266278 152165.8 16900 0 -76498.001 0 -76498.001 -0.0054074342 152165.8 17000 0 -76498.001 0 -76498.001 0.062895458 152165.79 17100 0 -76498.001 0 -76498.001 0.0026553081 152165.8 17200 0 -76498.001 0 -76498.001 0.017888192 152165.8 17300 0 -76498.001 0 -76498.001 -0.080289164 152165.8 17400 0 -76498.001 0 -76498.001 0.027543414 152165.8 17500 0 -76498.001 0 -76498.001 -0.015871616 152165.8 17600 0 -76498.001 0 -76498.001 9.0342821e-05 152165.8 17603 0 -76498.001 0 -76498.001 0.01085629 152165.8 Loop time of 193.164 on 32 procs for 13050 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.7900141 -76498.0012101 -76498.0012101 Force two-norm initial, final = 353.205 0.00671201 Force max component initial, final = 337.244 0.00627609 Final line search alpha, max atom move = 0.000380772 2.38976e-06 Iterations, force evaluations = 13050 34656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.04 | 128.63 | 138.29 | 84.2 | 66.59 Neigh | 13.823 | 30.352 | 36.039 | 137.9 | 15.71 Comm | 12.485 | 24.948 | 55.683 | 311.2 | 12.92 Output | 0.012875 | 0.013078 | 0.014111 | 0.2 | 0.01 Modify | 0.052317 | 0.10949 | 0.15449 | 11.2 | 0.06 Other | | 9.112 | | | 4.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.12 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 16800 Dangerous builds = 14996 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17603 0 -76498.001 0 -76498.001 0.01085629 152165.8 17700 0 -76498.001 0 -76498.001 0.00092287914 152165.8 17800 0 -76498.001 0 -76498.001 -0.086290192 152165.8 17900 0 -76498.001 0 -76498.001 0.0016075403 152165.8 18000 0 -76498.001 0 -76498.001 0.012348773 152165.8 18100 0 -76498.001 0 -76498.001 0.12021193 152165.79 18200 0 -76498.001 0 -76498.001 0.014772969 152165.8 18300 0 -76498.001 0 -76498.001 -0.0081885845 152165.8 18400 0 -76498.001 0 -76498.001 -0.22783752 152165.81 18500 0 -76498.001 0 -76498.001 0.0015262543 152165.8 18600 0 -76498.001 0 -76498.001 0.0060108531 152165.8 18700 0 -76498.001 0 -76498.001 -0.062285125 152165.8 18800 0 -76498.001 0 -76498.001 0.21042214 152165.79 18900 0 -76498.001 0 -76498.001 -0.17168028 152165.81 19000 0 -76498.001 0 -76498.001 -0.019730465 152165.8 19021 0 -76498.001 0 -76498.001 -0.0090435402 152165.8 Loop time of 18.5313 on 32 procs for 1418 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0012101 -76498.0012102 -76498.0012102 Force two-norm initial, final = 0.00671806 0.00546482 Force max component initial, final = 0.0062828 0.00342084 Final line search alpha, max atom move = 0.000520025 1.77892e-06 Iterations, force evaluations = 1418 3760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 13.625 | 14.957 | 41.4 | 73.53 Neigh | 0.59777 | 1.3125 | 1.5569 | 28.7 | 7.08 Comm | 1.198 | 2.5445 | 5.8095 | 104.5 | 13.73 Output | 0.0013812 | 0.0014138 | 0.0015399 | 0.1 | 0.01 Modify | 0.0056431 | 0.011355 | 0.016547 | 3.5 | 0.06 Other | | 1.036 | | | 5.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.12 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 726 Dangerous builds = 473 print "GAMMA: $a $b ${ener}" GAMMA: 2 35 -76498.0012101936 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 36*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-36y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76361.204 0 -76361.204 529.87746 100 0 -76470.841 0 -76470.841 -2997.668 200 0 -76493.033 0 -76493.033 -3954.5819 300 0 -76494.419 0 -76494.419 -3381.9449 400 0 -76496.578 0 -76496.578 -1068.9199 500 0 -76497.232 0 -76497.232 490.19208 600 0 -76497.237 0 -76497.237 495.50309 700 0 -76497.247 0 -76497.247 515.39259 800 0 -76497.317 0 -76497.317 668.13464 900 0 -76497.329 0 -76497.329 694.3752 1000 0 -76497.335 0 -76497.335 713.91743 1100 0 -76497.34 0 -76497.34 728.11251 1200 0 -76497.352 0 -76497.352 810.14708 1300 0 -76497.352 0 -76497.352 810.37504 1400 0 -76497.352 0 -76497.352 813.10259 1500 0 -76497.352 0 -76497.352 814.33221 1600 0 -76497.352 0 -76497.352 817.04916 1700 0 -76497.353 0 -76497.353 819.3726 1800 0 -76497.353 0 -76497.353 819.29528 1900 0 -76497.353 0 -76497.353 819.60714 2000 0 -76497.353 0 -76497.353 819.54416 2100 0 -76497.353 0 -76497.353 820.00325 2200 0 -76497.353 0 -76497.353 819.52518 2300 0 -76497.353 0 -76497.353 819.74557 2400 0 -76497.353 0 -76497.353 819.95675 2500 0 -76497.353 0 -76497.353 819.93812 2600 0 -76497.353 0 -76497.353 819.87189 2700 0 -76497.353 0 -76497.353 819.91495 2800 0 -76497.353 0 -76497.353 819.85834 2900 0 -76497.353 0 -76497.353 819.8603 2945 0 -76497.353 0 -76497.353 819.88333 Loop time of 55.5432 on 32 procs for 2945 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76361.2035941 -76497.3526937 -76497.3526937 Force two-norm initial, final = 56.4152 9.37411e-05 Force max component initial, final = 4.56209 2.97391e-05 Final line search alpha, max atom move = 1 2.97391e-05 Iterations, force evaluations = 2945 12728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.46 | 45.3 | 50.9 | 92.5 | 81.56 Neigh | 0.0024643 | 0.0054561 | 0.0066948 | 1.9 | 0.01 Comm | 3.4102 | 8.2764 | 19.046 | 188.3 | 14.90 Output | 0.0028133 | 0.0028748 | 0.0030599 | 0.1 | 0.01 Modify | 0.020136 | 0.037585 | 0.060391 | 7.0 | 0.07 Other | | 1.921 | | | 3.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2516 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34080 ave 39701 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090561 Ave neighs/atom = 126.222 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2945 0 -76497.353 0 -76497.353 819.88333 2947 0 -76497.353 0 -76497.353 819.88314 Loop time of 0.0351564 on 32 procs for 2 steps with 8640 atoms 58.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3526937 -76497.3526937 -76497.3526937 Force two-norm initial, final = 9.37411e-05 5.9073e-05 Force max component initial, final = 2.97391e-05 2.18642e-05 Final line search alpha, max atom move = 1 2.18642e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01307 | 0.018304 | 0.020247 | 1.9 | 52.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014169 | 0.0031891 | 0.007921 | 4.2 | 9.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.2532e-05 | 2.1696e-05 | 0.1 | 0.04 Other | | 0.01365 | | | 38.83 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2489.38 ave 2940 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39742 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2947 0 -76497.353 0 -76497.353 819.88314 152119.73 3000 0 -76497.561 0 -76497.561 1.4414973 152165.21 3100 0 -76497.562 0 -76497.562 -5.6342914 152165.57 3200 0 -76497.563 0 -76497.563 0.47358849 152165.29 3300 0 -76497.563 0 -76497.563 -0.90201741 152165.72 3400 0 -76497.563 0 -76497.563 0.34841533 152165.43 3500 0 -76497.563 0 -76497.563 1.7646851 152165.34 3600 0 -76497.563 0 -76497.563 -1.2509 152165.55 3700 0 -76497.563 0 -76497.563 -0.24801915 152165.52 3800 0 -76497.564 0 -76497.564 0.23041649 152165.75 3900 0 -76497.564 0 -76497.564 -0.33234662 152165.78 4000 0 -76497.564 0 -76497.564 0.20183487 152165.76 4100 0 -76497.564 0 -76497.564 3.4436572 152165.62 4200 0 -76497.564 0 -76497.564 0.62570222 152165.76 4300 0 -76497.564 0 -76497.564 -0.13504878 152165.81 4400 0 -76497.564 0 -76497.564 -0.86790463 152165.89 4500 0 -76497.564 0 -76497.564 -0.3729528 152165.86 4600 0 -76497.564 0 -76497.564 -1.0159894 152165.87 4700 0 -76497.564 0 -76497.564 -0.26113168 152165.87 4800 0 -76497.564 0 -76497.564 -0.074147732 152165.88 4900 0 -76497.564 0 -76497.564 0.0056338257 152165.86 5000 0 -76497.564 0 -76497.564 0.18002991 152165.86 5100 0 -76497.564 0 -76497.564 -0.10054694 152165.87 5200 0 -76497.564 0 -76497.564 -0.85376971 152165.91 5300 0 -76497.564 0 -76497.564 -0.042097237 152165.88 5400 0 -76497.564 0 -76497.564 -1.1888863 152165.94 5500 0 -76497.564 0 -76497.564 -1.4115054 152165.97 5600 0 -76497.564 0 -76497.564 -0.19343178 152165.91 5700 0 -76497.564 0 -76497.564 -0.20105343 152165.91 5800 0 -76497.564 0 -76497.564 -0.18851873 152165.91 5900 0 -76497.564 0 -76497.564 -0.14751681 152165.91 6000 0 -76497.564 0 -76497.564 -1.3710816 152165.98 6100 0 -76497.564 0 -76497.564 -1.3402215 152166 6200 0 -76497.564 0 -76497.564 -2.0159833 152166.06 6300 0 -76497.564 0 -76497.564 -1.8142838 152166.06 6400 0 -76497.564 0 -76497.564 -1.0513993 152166.04 6500 0 -76497.564 0 -76497.564 -0.89541759 152166.05 6600 0 -76497.565 0 -76497.565 -0.22276227 152166.03 6700 0 -76497.565 0 -76497.565 -0.1672818 152166.03 6800 0 -76497.565 0 -76497.565 -0.20893278 152166.03 6900 0 -76497.565 0 -76497.565 -0.94300734 152166.07 7000 0 -76497.565 0 -76497.565 -0.051925278 152166.02 7100 0 -76497.565 0 -76497.565 -0.28448777 152166.03 7200 0 -76497.565 0 -76497.565 -0.63308312 152166.05 7300 0 -76497.565 0 -76497.565 -0.15947644 152166.02 7400 0 -76497.565 0 -76497.565 -1.1255998 152166.08 7500 0 -76497.565 0 -76497.565 -1.5988325 152166.1 7600 0 -76497.565 0 -76497.565 -0.5178116 152166.02 7700 0 -76497.565 0 -76497.565 -0.26781813 152166.04 7800 0 -76497.565 0 -76497.565 0.04552402 152166.02 7900 0 -76497.565 0 -76497.565 -0.044717967 152166.01 8000 0 -76497.565 0 -76497.565 0.11313456 152166.01 8100 0 -76497.565 0 -76497.565 -0.051509141 152166.02 8200 0 -76497.565 0 -76497.565 -0.009209645 152166.02 8300 0 -76497.565 0 -76497.565 -0.25095712 152166.03 8400 0 -76497.565 0 -76497.565 -0.076365885 152166.03 8500 0 -76497.565 0 -76497.565 0.091099923 152166.02 8600 0 -76497.565 0 -76497.565 1.1565507 152165.97 8700 0 -76497.565 0 -76497.565 0.8535679 152165.98 8800 0 -76497.565 0 -76497.565 0.094044399 152166.02 8900 0 -76497.565 0 -76497.565 0.23002532 152166.01 9000 0 -76497.565 0 -76497.565 -0.25872167 152166.04 9100 0 -76497.565 0 -76497.565 -0.075245514 152166.03 9200 0 -76497.565 0 -76497.565 0.091951403 152166.02 9300 0 -76497.565 0 -76497.565 -0.001068053 152166.03 9400 0 -76497.565 0 -76497.565 -0.39105842 152166.07 9500 0 -76497.565 0 -76497.565 0.059890715 152166.04 9600 0 -76497.565 0 -76497.565 -0.027055078 152166.05 9700 0 -76497.565 0 -76497.565 -0.39006949 152166.06 9800 0 -76497.565 0 -76497.565 -0.076906131 152166.04 9900 0 -76497.565 0 -76497.565 -0.057127586 152166.04 10000 0 -76497.565 0 -76497.565 -0.063459027 152166.04 10100 0 -76497.565 0 -76497.565 -0.032657384 152166.04 10200 0 -76497.565 0 -76497.565 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152166.06 12100 0 -76497.565 0 -76497.565 -0.1370949 152166.04 12200 0 -76497.565 0 -76497.565 -0.20932678 152166.05 12300 0 -76497.565 0 -76497.565 -0.040900322 152166.04 12400 0 -76497.565 0 -76497.565 0.10005786 152166.03 12500 0 -76497.565 0 -76497.565 0.0040075886 152166.04 12600 0 -76497.565 0 -76497.565 -0.30201463 152166.05 12700 0 -76497.565 0 -76497.565 -0.016399508 152166.04 12800 0 -76497.565 0 -76497.565 0.055254492 152166.03 12900 0 -76497.565 0 -76497.565 6.3219731 152165.7 13000 0 -76497.565 0 -76497.565 -0.24790333 152166.05 13100 0 -76497.565 0 -76497.565 0.10446875 152166.03 13200 0 -76497.565 0 -76497.565 -0.054641813 152166.04 13300 0 -76497.565 0 -76497.565 -0.0049671845 152166.03 13400 0 -76497.565 0 -76497.565 0.048873787 152166.03 13500 0 -76497.565 0 -76497.565 -0.0089474384 152166.04 13600 0 -76497.565 0 -76497.565 0.012452826 152166.03 13700 0 -76497.565 0 -76497.565 -0.038806337 152166.04 13800 0 -76497.565 0 -76497.565 -0.0076573718 152166.03 13900 0 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17600 0 -76497.565 0 -76497.565 0.04256806 152166.02 17700 0 -76497.565 0 -76497.565 0.042062589 152166.02 17800 0 -76497.565 0 -76497.565 0.032554817 152166.03 17900 0 -76497.565 0 -76497.565 0.030735377 152166.03 18000 0 -76497.565 0 -76497.565 0.066778127 152166.02 18100 0 -76497.565 0 -76497.565 0.03143995 152166.03 18200 0 -76497.565 0 -76497.565 0.099787668 152166.02 18300 0 -76497.565 0 -76497.565 0.051528433 152166.02 18400 0 -76497.565 0 -76497.565 0.052149389 152166.02 18500 0 -76497.565 0 -76497.565 0.059197696 152166.02 18600 0 -76497.565 0 -76497.565 0.042405352 152166.02 18700 0 -76497.565 0 -76497.565 0.053165852 152166.02 18800 0 -76497.565 0 -76497.565 0.040568351 152166.02 18900 0 -76497.565 0 -76497.565 0.050843762 152166.02 19000 0 -76497.565 0 -76497.565 0.060817674 152166.02 19100 0 -76497.565 0 -76497.565 0.027281714 152166.03 19200 0 -76497.565 0 -76497.565 0.034173666 152166.03 19300 0 -76497.565 0 -76497.565 0.039087412 152166.02 19400 0 -76497.565 0 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152166.02 21300 0 -76497.565 0 -76497.565 0.087124158 152166.02 21400 0 -76497.565 0 -76497.565 0.0052827693 152166.02 21500 0 -76497.565 0 -76497.565 0.0078232028 152166.03 21600 0 -76497.565 0 -76497.565 -0.28481148 152166.04 21700 0 -76497.565 0 -76497.565 -0.031158419 152166.03 21800 0 -76497.565 0 -76497.565 -0.009707214 152166.03 21900 0 -76497.565 0 -76497.565 0.12197203 152166.02 22000 0 -76497.565 0 -76497.565 -0.014181356 152166.03 22100 0 -76497.565 0 -76497.565 0.17786351 152166.02 22200 0 -76497.565 0 -76497.565 0.022832453 152166.02 22300 0 -76497.565 0 -76497.565 0.11210059 152166.02 22400 0 -76497.565 0 -76497.565 0.2241163 152166.01 22500 0 -76497.565 0 -76497.565 0.035453109 152166.02 22600 0 -76497.565 0 -76497.565 0.46691649 152166 22700 0 -76497.565 0 -76497.565 0.0219127 152166.02 22800 0 -76497.565 0 -76497.565 0.048475554 152166.02 22900 0 -76497.565 0 -76497.565 0.028263234 152166.02 23000 0 -76497.565 0 -76497.565 0.070154574 152166.02 23100 0 -76497.565 0 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-0.047855944 152166.03 25000 0 -76497.565 0 -76497.565 -7.9033219e-05 152166.02 25100 0 -76497.565 0 -76497.565 -0.008132943 152166.02 25200 0 -76497.565 0 -76497.565 -0.0035842807 152166.02 25300 0 -76497.565 0 -76497.565 0.021525384 152166.02 25400 0 -76497.565 0 -76497.565 7.5136096e-06 152166.02 25500 0 -76497.565 0 -76497.565 0.033774335 152166.02 25600 0 -76497.565 0 -76497.565 0.0014408497 152166.02 25700 0 -76497.565 0 -76497.565 0.029283546 152166.02 25800 0 -76497.565 0 -76497.565 0.00019089317 152166.02 25900 0 -76497.565 0 -76497.565 0.050269532 152166.02 26000 0 -76497.565 0 -76497.565 0.015796399 152166.02 26100 0 -76497.565 0 -76497.565 -0.039228892 152166.02 26200 0 -76497.565 0 -76497.565 0.029875705 152166.02 26300 0 -76497.565 0 -76497.565 -0.38166776 152166.04 26400 0 -76497.565 0 -76497.565 -0.032434771 152166.02 26500 0 -76497.565 0 -76497.565 0.072809702 152166.02 26600 0 -76497.565 0 -76497.565 -0.00030726879 152166.02 26700 0 -76497.565 0 -76497.565 0.15471104 152166.01 26800 0 -76497.565 0 -76497.565 0.024827901 152166.02 26900 0 -76497.565 0 -76497.565 -0.0015531661 152166.02 27000 0 -76497.565 0 -76497.565 -0.0022692765 152166.02 27100 0 -76497.565 0 -76497.565 0.081656367 152166.02 27200 0 -76497.565 0 -76497.565 0.015823782 152166.02 27300 0 -76497.565 0 -76497.565 -0.026780706 152166.02 27400 0 -76497.565 0 -76497.565 -0.0024147191 152166.02 27500 0 -76497.565 0 -76497.565 0.068761329 152166.02 27600 0 -76497.565 0 -76497.565 -0.056969133 152166.02 27700 0 -76497.565 0 -76497.565 -0.0045205915 152166.02 27800 0 -76497.565 0 -76497.565 -0.035041528 152166.02 27900 0 -76497.565 0 -76497.565 0.005761817 152166.02 28000 0 -76497.565 0 -76497.565 -0.007913972 152166.02 28100 0 -76497.565 0 -76497.565 0.015453178 152166.02 28200 0 -76497.565 0 -76497.565 0.049794581 152166.02 28300 0 -76497.565 0 -76497.565 0.0062051149 152166.02 28400 0 -76497.565 0 -76497.565 -6.0533277e-05 152166.02 28500 0 -76497.565 0 -76497.565 -0.0014166716 152166.02 28600 0 -76497.565 0 -76497.565 0.00019375813 152166.02 28700 0 -76497.565 0 -76497.565 -0.14274552 152166.03 28800 0 -76497.565 0 -76497.565 -0.21094235 152166.03 28900 0 -76497.565 0 -76497.565 0.0016100061 152166.02 29000 0 -76497.565 0 -76497.565 -0.10487175 152166.03 29100 0 -76497.565 0 -76497.565 0.0019580894 152166.02 29200 0 -76497.565 0 -76497.565 0.00060625934 152166.02 29300 0 -76497.565 0 -76497.565 -0.041117127 152166.02 29400 0 -76497.565 0 -76497.565 -0.01158028 152166.02 29500 0 -76497.565 0 -76497.565 0.038384526 152166.02 29600 0 -76497.565 0 -76497.565 -0.040119071 152166.02 29646 0 -76497.565 0 -76497.565 -6.9783311e-05 152166.02 Loop time of 369.399 on 32 procs for 26699 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3526937 -76497.5650026 -76497.5650026 Force two-norm initial, final = 354.138 9.69098e-05 Force max component initial, final = 338.289 2.94587e-05 Final line search alpha, max atom move = 1 2.94587e-05 Iterations, force evaluations = 26699 65927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.34 | 244.63 | 261.95 | 110.7 | 66.23 Neigh | 27.415 | 59.99 | 71.257 | 193.7 | 16.24 Comm | 24.025 | 47.405 | 104.74 | 424.3 | 12.83 Output | 0.026278 | 0.026618 | 0.028863 | 0.3 | 0.01 Modify | 0.10134 | 0.18745 | 0.28397 | 13.3 | 0.05 Other | | 17.16 | | | 4.64 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2490.62 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 33220 Dangerous builds = 30207 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29646 0 -76497.565 0 -76497.565 -6.9783311e-05 152166.02 29700 0 -76497.565 0 -76497.565 0.039509813 152166.02 29715 0 -76497.565 0 -76497.565 0.00013357243 152166.02 Loop time of 0.79394 on 32 procs for 69 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5650026 -76497.5650026 -76497.5650026 Force two-norm initial, final = 9.69102e-05 9.8954e-05 Force max component initial, final = 2.94536e-05 1.78142e-05 Final line search alpha, max atom move = 1 1.78142e-05 Iterations, force evaluations = 69 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45043 | 0.58219 | 0.63814 | 8.5 | 73.33 Neigh | 0.024844 | 0.054256 | 0.064424 | 5.8 | 6.83 Comm | 0.04803 | 0.10555 | 0.24619 | 22.1 | 13.29 Output | 9.203e-05 | 0.00010131 | 0.00011206 | 0.0 | 0.01 Modify | 0.00022173 | 0.00051463 | 0.00080514 | 0.8 | 0.06 Other | | 0.05133 | | | 6.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2490.62 ave 2947 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 30 Dangerous builds = 20 print "GAMMA: $a $b ${ener}" GAMMA: 2 36 -76497.5650026153 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 37*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-37y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76368.24 0 -76368.24 13.323222 100 0 -76467.68 0 -76467.68 -3025.6792 200 0 -76491.637 0 -76491.637 -4076.9954 300 0 -76494.048 0 -76494.048 -3207.7891 400 0 -76495.622 0 -76495.622 -1754.3688 500 0 -76496.782 0 -76496.782 599.07503 600 0 -76496.823 0 -76496.823 789.12846 700 0 -76496.827 0 -76496.827 790.2595 800 0 -76496.848 0 -76496.848 795.36979 900 0 -76496.87 0 -76496.87 833.57266 1000 0 -76496.876 0 -76496.876 825.47603 1100 0 -76496.878 0 -76496.878 818.78056 1200 0 -76496.879 0 -76496.879 823.10245 1300 0 -76496.88 0 -76496.88 826.30384 1400 0 -76496.88 0 -76496.88 826.60798 1500 0 -76496.88 0 -76496.88 826.63827 1600 0 -76496.88 0 -76496.88 822.2947 1700 0 -76496.88 0 -76496.88 824.5094 1800 0 -76496.88 0 -76496.88 824.33627 1900 0 -76496.88 0 -76496.88 824.20004 2000 0 -76496.88 0 -76496.88 824.16996 2100 0 -76496.88 0 -76496.88 824.24744 2200 0 -76496.88 0 -76496.88 824.23564 2300 0 -76496.88 0 -76496.88 824.27951 2400 0 -76496.88 0 -76496.88 824.35484 2500 0 -76496.88 0 -76496.88 824.33898 2600 0 -76496.88 0 -76496.88 824.40708 2700 0 -76496.88 0 -76496.88 824.4351 2800 0 -76496.88 0 -76496.88 824.43303 2900 0 -76496.88 0 -76496.88 824.44847 3000 0 -76496.88 0 -76496.88 824.45123 3100 0 -76496.88 0 -76496.88 824.45364 3200 0 -76496.88 0 -76496.88 824.45224 3215 0 -76496.88 0 -76496.88 824.45845 Loop time of 59.8454 on 32 procs for 3215 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76368.2395013 -76496.8804043 -76496.8804043 Force two-norm initial, final = 44.7563 9.36316e-05 Force max component initial, final = 3.71591 1.62164e-05 Final line search alpha, max atom move = 1 1.62164e-05 Iterations, force evaluations = 3215 13782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35 | 48.834 | 54.497 | 96.5 | 81.60 Neigh | 0.0033174 | 0.0073148 | 0.0088329 | 2.2 | 0.01 Comm | 3.7276 | 8.7742 | 20.665 | 202.4 | 14.66 Output | 0.0031281 | 0.0032246 | 0.0035048 | 0.1 | 0.01 Modify | 0.020198 | 0.039756 | 0.060939 | 6.9 | 0.07 Other | | 2.187 | | | 3.65 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2513 ave 2947 max 1568 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.5 ave 39736 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090385 Ave neighs/atom = 126.202 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3215 0 -76496.88 0 -76496.88 824.45845 3217 0 -76496.88 0 -76496.88 824.45716 Loop time of 0.0346231 on 32 procs for 2 steps with 8640 atoms 59.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8804043 -76496.8804043 -76496.8804043 Force two-norm initial, final = 9.36316e-05 5.83999e-05 Force max component initial, final = 1.62164e-05 7.82534e-06 Final line search alpha, max atom move = 1 7.82534e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013043 | 0.018269 | 0.020189 | 1.9 | 52.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013764 | 0.0031626 | 0.0079439 | 4.3 | 9.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 1.3828e-05 | 2.3842e-05 | 0.1 | 0.04 Other | | 0.01318 | | | 38.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.75 ave 2940 max 1565 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3217 0 -76496.88 0 -76496.88 824.45716 152119.73 3300 0 -76497.09 0 -76497.09 -2.3316553 152165.43 3400 0 -76497.091 0 -76497.091 -0.55074306 152165.51 3500 0 -76497.091 0 -76497.091 -1.2700303 152165.59 3600 0 -76497.091 0 -76497.091 0.19722402 152165.57 3700 0 -76497.092 0 -76497.092 -0.65907065 152165.73 3800 0 -76497.092 0 -76497.092 -0.73839066 152165.75 3900 0 -76497.092 0 -76497.092 0.12854486 152165.61 4000 0 -76497.092 0 -76497.092 -0.033901127 152165.65 4100 0 -76497.092 0 -76497.092 -0.31324478 152165.82 4200 0 -76497.092 0 -76497.092 1.0186629 152165.73 4300 0 -76497.092 0 -76497.092 1.3156338 152165.7 4400 0 -76497.092 0 -76497.092 0.18319763 152165.77 4500 0 -76497.092 0 -76497.092 -2.9073699 152165.98 4600 0 -76497.092 0 -76497.092 1.8958038 152165.73 4700 0 -76497.092 0 -76497.092 -0.54548319 152165.87 4800 0 -76497.092 0 -76497.092 -2.6729833 152166 4900 0 -76497.092 0 -76497.092 -1.0725457 152165.91 5000 0 -76497.092 0 -76497.092 -0.014001842 152165.86 5100 0 -76497.092 0 -76497.092 -0.24074718 152165.93 5200 0 -76497.092 0 -76497.092 0.75449144 152165.87 5300 0 -76497.093 0 -76497.093 27.162987 152164.4 5400 0 -76497.093 0 -76497.093 2.9213022 152165.82 5500 0 -76497.093 0 -76497.093 -0.78920848 152166.51 5600 0 -76497.094 0 -76497.094 -0.068766583 152166.79 5700 0 -76497.094 0 -76497.094 3.5606439 152166.62 5800 0 -76497.094 0 -76497.094 -0.34643688 152166.81 5900 0 -76497.094 0 -76497.094 0.094995603 152166.79 6000 0 -76497.094 0 -76497.094 0.29844681 152166.76 6100 0 -76497.094 0 -76497.094 0.26017979 152166.74 6200 0 -76497.094 0 -76497.094 0.44397528 152166.75 6300 0 -76497.094 0 -76497.094 -0.027720727 152166.75 6400 0 -76497.094 0 -76497.094 0.019600255 152166.75 6500 0 -76497.094 0 -76497.094 0.79298557 152166.71 6600 0 -76497.094 0 -76497.094 -0.2169 152166.48 6700 0 -76497.094 0 -76497.094 -1.0311157 152166.54 6800 0 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-76497.095 0 -76497.095 -0.18573708 152166.68 8800 0 -76497.095 0 -76497.095 0.57963368 152166.64 8900 0 -76497.095 0 -76497.095 -0.31385182 152166.68 9000 0 -76497.095 0 -76497.095 -0.075240143 152166.68 9100 0 -76497.095 0 -76497.095 -0.011058861 152166.67 9200 0 -76497.095 0 -76497.095 -0.38884944 152166.7 9300 0 -76497.095 0 -76497.095 0.84588735 152166.63 9400 0 -76497.095 0 -76497.095 -0.59309119 152166.73 9500 0 -76497.095 0 -76497.095 0.0037640004 152166.7 9600 0 -76497.095 0 -76497.095 0.091496982 152166.7 9700 0 -76497.095 0 -76497.095 0.27060685 152166.69 9800 0 -76497.095 0 -76497.095 -0.22731498 152166.71 9900 0 -76497.095 0 -76497.095 -0.41250432 152166.72 10000 0 -76497.095 0 -76497.095 -0.15653288 152166.66 10100 0 -76497.095 0 -76497.095 -0.095073483 152166.71 10200 0 -76497.095 0 -76497.095 -0.048041093 152166.71 10300 0 -76497.095 0 -76497.095 0.017204088 152166.71 10400 0 -76497.095 0 -76497.095 -1.8698463 152166.99 10500 0 -76497.095 0 -76497.095 -0.75157353 152166.9 10600 0 -76497.095 0 -76497.095 0.31540154 152166.84 10700 0 -76497.095 0 -76497.095 -0.32568291 152166.87 10800 0 -76497.095 0 -76497.095 -0.00085072419 152166.85 10900 0 -76497.095 0 -76497.095 -0.42029079 152166.87 11000 0 -76497.095 0 -76497.095 -0.058954433 152166.85 11100 0 -76497.095 0 -76497.095 0.00018768177 152166.84 11200 0 -76497.095 0 -76497.095 0.044186297 152166.84 11300 0 -76497.095 0 -76497.095 0.093534148 152166.84 11400 0 -76497.095 0 -76497.095 0.034360106 152166.84 11500 0 -76497.095 0 -76497.095 0.023536945 152166.84 11600 0 -76497.095 0 -76497.095 0.060604831 152166.84 11700 0 -76497.095 0 -76497.095 0.016274935 152166.84 11800 0 -76497.095 0 -76497.095 0.053690086 152166.84 11900 0 -76497.095 0 -76497.095 0.1000978 152166.84 12000 0 -76497.095 0 -76497.095 0.057276269 152166.84 12100 0 -76497.095 0 -76497.095 0.052809478 152166.84 12200 0 -76497.095 0 -76497.095 0.039637204 152166.84 12300 0 -76497.095 0 -76497.095 0.18052767 152166.83 12400 0 -76497.095 0 -76497.095 0.036128607 152166.84 12500 0 -76497.095 0 -76497.095 0.026569588 152166.84 12600 0 -76497.095 0 -76497.095 0.050994146 152166.83 12700 0 -76497.095 0 -76497.095 0.038878978 152166.84 12800 0 -76497.095 0 -76497.095 0.044434191 152166.83 12900 0 -76497.095 0 -76497.095 0.11737045 152166.83 13000 0 -76497.095 0 -76497.095 0.035226029 152166.83 13100 0 -76497.095 0 -76497.095 -0.40646716 152166.86 13200 0 -76497.095 0 -76497.095 0.1989106 152166.82 13300 0 -76497.095 0 -76497.095 -0.0085145223 152166.83 13400 0 -76497.095 0 -76497.095 0.0014493455 152166.83 13500 0 -76497.095 0 -76497.095 -0.035614657 152166.83 13600 0 -76497.095 0 -76497.095 -0.0023857483 152166.83 13700 0 -76497.095 0 -76497.095 -0.098636988 152166.83 13800 0 -76497.095 0 -76497.095 -0.021006769 152166.83 13900 0 -76497.095 0 -76497.095 -0.49886707 152166.85 14000 0 -76497.095 0 -76497.095 -0.01458287 152166.83 14100 0 -76497.095 0 -76497.095 0.0015872228 152166.83 14200 0 -76497.095 0 -76497.095 -0.16562552 152166.83 14300 0 -76497.095 0 -76497.095 -0.21219361 152166.84 14400 0 -76497.095 0 -76497.095 -0.092902199 152166.83 14500 0 -76497.095 0 -76497.095 -0.031674249 152166.83 14600 0 -76497.095 0 -76497.095 0.010638322 152166.83 14700 0 -76497.095 0 -76497.095 0.013769557 152166.83 14800 0 -76497.095 0 -76497.095 0.0051472027 152166.83 14900 0 -76497.095 0 -76497.095 -0.060013126 152166.83 15000 0 -76497.095 0 -76497.095 -0.0021552426 152166.83 15100 0 -76497.095 0 -76497.095 -0.012121642 152166.83 15200 0 -76497.095 0 -76497.095 -0.013025748 152166.83 15300 0 -76497.095 0 -76497.095 -0.046163927 152166.83 15400 0 -76497.095 0 -76497.095 -0.1511303 152166.83 15500 0 -76497.095 0 -76497.095 -0.44216906 152166.85 15600 0 -76497.095 0 -76497.095 -0.2590599 152166.84 15700 0 -76497.095 0 -76497.095 0.018883427 152166.83 15800 0 -76497.095 0 -76497.095 -0.028672671 152166.83 15900 0 -76497.095 0 -76497.095 -0.026488909 152166.83 16000 0 -76497.095 0 -76497.095 0.13671757 152166.82 16100 0 -76497.095 0 -76497.095 -0.0022696199 152166.83 16200 0 -76497.095 0 -76497.095 0.0069735835 152166.83 16300 0 -76497.095 0 -76497.095 -0.035657911 152166.83 16400 0 -76497.095 0 -76497.095 0.030680884 152166.83 16500 0 -76497.095 0 -76497.095 0.013940922 152166.83 16600 0 -76497.095 0 -76497.095 0.36871917 152166.81 16700 0 -76497.095 0 -76497.095 0.038731452 152166.83 16800 0 -76497.095 0 -76497.095 0.0054035473 152166.83 16900 0 -76497.095 0 -76497.095 4.6619118e-05 152166.83 17000 0 -76497.095 0 -76497.095 -0.0048947932 152166.83 17100 0 -76497.095 0 -76497.095 0.041426705 152166.83 17200 0 -76497.095 0 -76497.095 -0.001171407 152166.83 17300 0 -76497.095 0 -76497.095 -0.20425668 152166.84 17400 0 -76497.095 0 -76497.095 -0.0024447535 152166.83 17500 0 -76497.095 0 -76497.095 -0.26161759 152166.84 17600 0 -76497.095 0 -76497.095 0.0001014811 152166.83 17700 0 -76497.095 0 -76497.095 -0.0011630282 152166.83 17733 0 -76497.095 0 -76497.095 -0.039172552 152166.83 Loop time of 220.68 on 32 procs for 14516 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.8804043 -76497.0952626 -76497.0952626 Force two-norm initial, final = 354.917 0.0105583 Force max component initial, final = 339.219 0.00800294 Final line search alpha, max atom move = 0.000138526 1.10862e-06 Iterations, force evaluations = 14516 42969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.34 | 156.4 | 169.97 | 120.4 | 70.87 Neigh | 11.003 | 24.038 | 28.534 | 122.4 | 10.89 Comm | 13.779 | 29.25 | 66.789 | 353.9 | 13.25 Output | 0.01426 | 0.014462 | 0.015569 | 0.2 | 0.01 Modify | 0.063146 | 0.13597 | 0.21895 | 13.7 | 0.06 Other | | 10.84 | | | 4.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.25 ave 2947 max 1558 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 13304 Dangerous builds = 10690 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17733 0 -76497.095 0 -76497.095 -0.039172552 152166.83 17800 0 -76497.095 0 -76497.095 -0.038517402 152166.83 17900 0 -76497.095 0 -76497.095 -0.0159331 152166.83 18000 0 -76497.095 0 -76497.095 0.20007368 152166.82 18100 0 -76497.095 0 -76497.095 -0.0020278353 152166.83 18200 0 -76497.095 0 -76497.095 -0.026359535 152166.83 18300 0 -76497.095 0 -76497.095 0.0055695011 152166.83 18400 0 -76497.095 0 -76497.095 -0.047821902 152166.83 18500 0 -76497.095 0 -76497.095 -0.03406454 152166.83 18600 0 -76497.095 0 -76497.095 0.015847908 152166.83 18700 0 -76497.095 0 -76497.095 -0.0015234531 152166.83 18800 0 -76497.095 0 -76497.095 0.016166797 152166.83 18900 0 -76497.095 0 -76497.095 0.0016845508 152166.83 19000 0 -76497.095 0 -76497.095 0.0047376177 152166.83 19100 0 -76497.095 0 -76497.095 0.0027374999 152166.83 19200 0 -76497.095 0 -76497.095 -0.00018004214 152166.83 19300 0 -76497.095 0 -76497.095 0.026070828 152166.83 19400 0 -76497.095 0 -76497.095 0.066719417 152166.83 19500 0 -76497.095 0 -76497.095 -0.00030539523 152166.83 19600 0 -76497.095 0 -76497.095 -0.0055809674 152166.83 19700 0 -76497.095 0 -76497.095 -0.066973305 152166.84 19800 0 -76497.095 0 -76497.095 0.030288755 152166.83 19900 0 -76497.095 0 -76497.095 -0.066120756 152166.84 20000 0 -76497.095 0 -76497.095 0.29495965 152166.82 20100 0 -76497.095 0 -76497.095 -0.024596702 152166.83 20200 0 -76497.095 0 -76497.095 0.15811517 152166.82 20300 0 -76497.095 0 -76497.095 0.039709071 152166.83 20400 0 -76497.095 0 -76497.095 0.073555359 152166.83 20500 0 -76497.095 0 -76497.095 -0.0014955744 152166.83 20600 0 -76497.095 0 -76497.095 0.0023621957 152166.83 20700 0 -76497.095 0 -76497.095 0.0014871004 152166.83 20800 0 -76497.095 0 -76497.095 -0.24553383 152166.85 20900 0 -76497.095 0 -76497.095 -0.040856493 152166.83 21000 0 -76497.095 0 -76497.095 -0.0063099443 152166.83 21100 0 -76497.095 0 -76497.095 0.0045966625 152166.84 21200 0 -76497.095 0 -76497.095 0.11188209 152166.83 21300 0 -76497.095 0 -76497.095 0.051127927 152166.83 21400 0 -76497.095 0 -76497.095 0.037348755 152166.83 21500 0 -76497.095 0 -76497.095 -0.06920292 152166.84 21600 0 -76497.095 0 -76497.095 -0.025149191 152166.83 21700 0 -76497.095 0 -76497.095 0.020465429 152166.83 21800 0 -76497.095 0 -76497.095 -0.0020211382 152166.83 21900 0 -76497.095 0 -76497.095 0.087841262 152166.83 22000 0 -76497.095 0 -76497.095 0.0097841371 152166.83 22100 0 -76497.095 0 -76497.095 0.078959261 152166.83 22200 0 -76497.095 0 -76497.095 0.0058033656 152166.83 22300 0 -76497.095 0 -76497.095 0.16697343 152166.82 22400 0 -76497.095 0 -76497.095 0.0017849398 152166.84 22500 0 -76497.095 0 -76497.095 -0.020163268 152166.84 22600 0 -76497.095 0 -76497.095 -0.0050311959 152166.84 22700 0 -76497.095 0 -76497.095 -0.012959055 152166.84 22794 0 -76497.095 0 -76497.095 -6.49066e-05 152166.84 Loop time of 66.6057 on 32 procs for 5061 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0952626 -76497.0952673 -76497.0952673 Force two-norm initial, final = 0.0105607 9.58903e-05 Force max component initial, final = 0.00800155 2.92966e-05 Final line search alpha, max atom move = 1 2.92966e-05 Iterations, force evaluations = 5061 13657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.08 | 49.201 | 54.185 | 78.2 | 73.87 Neigh | 2.1522 | 4.7048 | 5.5832 | 54.2 | 7.06 Comm | 4.0381 | 9.0938 | 20.903 | 198.6 | 13.65 Output | 0.0048113 | 0.0049718 | 0.0053809 | 0.1 | 0.01 Modify | 0.019996 | 0.043876 | 0.069017 | 8.5 | 0.07 Other | | 3.557 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.25 ave 2947 max 1558 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 2602 Dangerous builds = 1729 print "GAMMA: $a $b ${ener}" GAMMA: 2 37 -76497.0952672507 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 38*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-38y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.956 0 -76371.956 -337.90609 100 0 -76457.977 0 -76457.977 -2491.8514 200 0 -76489.573 0 -76489.573 -4228.0591 300 0 -76493.572 0 -76493.572 -3124.3913 400 0 -76494.188 0 -76494.188 -2651.0897 500 0 -76496.132 0 -76496.132 -35.649401 600 0 -76496.342 0 -76496.342 862.98847 700 0 -76496.357 0 -76496.357 900.76081 800 0 -76496.359 0 -76496.359 887.92785 900 0 -76496.364 0 -76496.364 862.05614 1000 0 -76496.366 0 -76496.366 857.9819 1100 0 -76496.368 0 -76496.368 850.75934 1200 0 -76496.371 0 -76496.371 848.5243 1300 0 -76496.373 0 -76496.373 846.95146 1400 0 -76496.373 0 -76496.373 846.73305 1500 0 -76496.374 0 -76496.374 845.08205 1600 0 -76496.375 0 -76496.375 843.79555 1700 0 -76496.375 0 -76496.375 841.72699 1800 0 -76496.375 0 -76496.375 839.41922 1900 0 -76496.375 0 -76496.375 838.98278 2000 0 -76496.375 0 -76496.375 838.73147 2100 0 -76496.375 0 -76496.375 838.68961 2200 0 -76496.375 0 -76496.375 836.1345 2300 0 -76496.375 0 -76496.375 836.57861 2400 0 -76496.375 0 -76496.375 836.59796 2500 0 -76496.375 0 -76496.375 836.63606 2600 0 -76496.375 0 -76496.375 836.67039 2700 0 -76496.375 0 -76496.375 836.71091 2800 0 -76496.375 0 -76496.375 836.67612 2813 0 -76496.375 0 -76496.375 836.66894 Loop time of 46.8861 on 32 procs for 2813 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.9560579 -76496.3752804 -76496.3752804 Force two-norm initial, final = 37.8389 9.47362e-05 Force max component initial, final = 3.71591 1.51137e-05 Final line search alpha, max atom move = 1 1.51137e-05 Iterations, force evaluations = 2813 10846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.589 | 38.405 | 42.728 | 85.7 | 81.91 Neigh | 0.0033159 | 0.0073098 | 0.0088327 | 2.2 | 0.02 Comm | 2.886 | 6.8293 | 16.207 | 182.1 | 14.57 Output | 0.0027428 | 0.0027978 | 0.0030181 | 0.1 | 0.01 Modify | 0.015442 | 0.032006 | 0.048186 | 6.1 | 0.07 Other | | 1.61 | | | 3.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2524.38 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.3 ave 39721 max 18131 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090441 Ave neighs/atom = 126.208 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2813 0 -76496.375 0 -76496.375 836.66894 2814 0 -76496.375 0 -76496.375 836.66687 Loop time of 0.0262619 on 32 procs for 1 steps with 8640 atoms 57.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3752804 -76496.3752804 -76496.3752804 Force two-norm initial, final = 9.47362e-05 9.84033e-05 Force max component initial, final = 1.51137e-05 1.70121e-05 Final line search alpha, max atom move = 1 1.70121e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080478 | 0.011278 | 0.012445 | 1.5 | 42.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084805 | 0.0019487 | 0.0049651 | 3.4 | 7.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.2018e-05 | 1.9073e-05 | 0.1 | 0.05 Other | | 0.01302 | | | 49.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.88 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2814 0 -76496.375 0 -76496.375 836.66687 152119.73 2900 0 -76496.591 0 -76496.591 -21.490974 152167.32 3000 0 -76496.592 0 -76496.592 -0.13516304 152166.17 3100 0 -76496.592 0 -76496.592 -0.88404855 152166.28 3200 0 -76496.592 0 -76496.592 0.61088966 152166.34 3300 0 -76496.593 0 -76496.593 2.1113287 152166.32 3400 0 -76496.593 0 -76496.593 -2.2762879 152166.55 3500 0 -76496.593 0 -76496.593 -0.59738911 152166.52 3600 0 -76496.593 0 -76496.593 3.1057297 152166.54 3700 0 -76496.594 0 -76496.594 0.12305999 152166.75 3800 0 -76496.594 0 -76496.594 3.8801914 152166.52 3900 0 -76496.594 0 -76496.594 1.2140061 152166.71 4000 0 -76496.594 0 -76496.594 3.9263974 152166.58 4100 0 -76496.594 0 -76496.594 -0.33941843 152166.8 4200 0 -76496.595 0 -76496.595 0.20633331 152167.49 4300 0 -76496.595 0 -76496.595 -0.050209001 152167.51 4400 0 -76496.595 0 -76496.595 -0.018351561 152167.5 4500 0 -76496.595 0 -76496.595 -0.16701011 152167.51 4600 0 -76496.595 0 -76496.595 -3.5254455 152167.69 4700 0 -76496.595 0 -76496.595 -1.2180631 152167.43 4800 0 -76496.595 0 -76496.595 -0.18291174 152167.36 4900 0 -76496.595 0 -76496.595 0.59134256 152167.29 5000 0 -76496.595 0 -76496.595 -0.21106523 152167.33 5100 0 -76496.595 0 -76496.595 -0.022764337 152167.33 5200 0 -76496.595 0 -76496.595 0.098997072 152167.31 5300 0 -76496.596 0 -76496.596 -0.022975731 152167.32 5400 0 -76496.596 0 -76496.596 0.65814398 152167.29 5500 0 -76496.596 0 -76496.596 -0.31844325 152167.33 5600 0 -76496.596 0 -76496.596 -0.044886509 152167.31 5700 0 -76496.596 0 -76496.596 -0.14259066 152167.33 5800 0 -76496.596 0 -76496.596 0.64962916 152167.29 5900 0 -76496.596 0 -76496.596 -0.090131601 152167.34 6000 0 -76496.596 0 -76496.596 4.0788738 152167.1 6100 0 -76496.596 0 -76496.596 -0.379868 152167.35 6200 0 -76496.596 0 -76496.596 0.072057689 152167.32 6300 0 -76496.596 0 -76496.596 -0.081093676 152167.35 6400 0 -76496.596 0 -76496.596 -0.03778616 152167.32 6500 0 -76496.596 0 -76496.596 0.04484102 152167.34 6600 0 -76496.596 0 -76496.596 1.6918696 152167.23 6700 0 -76496.596 0 -76496.596 0.079559255 152167.35 6800 0 -76496.596 0 -76496.596 0.61567703 152167.33 6900 0 -76496.596 0 -76496.596 0.26563457 152167.35 7000 0 -76496.596 0 -76496.596 -0.033266445 152167.37 7100 0 -76496.596 0 -76496.596 -0.1616739 152167.37 7200 0 -76496.596 0 -76496.596 0.7811481 152167.32 7300 0 -76496.596 0 -76496.596 0.18655136 152167.35 7400 0 -76496.596 0 -76496.596 0.035715615 152167.36 7500 0 -76496.596 0 -76496.596 -2.3059999 152167.42 7600 0 -76496.596 0 -76496.596 0.036414295 152167.36 7700 0 -76496.596 0 -76496.596 0.10838392 152167.36 7800 0 -76496.596 0 -76496.596 0.2620897 152167.4 7900 0 -76496.596 0 -76496.596 -0.48808472 152167.4 8000 0 -76496.597 0 -76496.597 0.011209613 152167.38 8100 0 -76496.597 0 -76496.597 0.10594886 152167.37 8200 0 -76496.597 0 -76496.597 0.30904558 152167.36 8300 0 -76496.597 0 -76496.597 0.1389826 152167.37 8400 0 -76496.597 0 -76496.597 -0.36819839 152167.41 8500 0 -76496.597 0 -76496.597 0.066701751 152167.37 8600 0 -76496.597 0 -76496.597 -0.11806401 152167.38 8700 0 -76496.597 0 -76496.597 -0.076964309 152167.38 8800 0 -76496.597 0 -76496.597 -0.005319459 152167.37 8900 0 -76496.597 0 -76496.597 -0.018956987 152167.37 9000 0 -76496.597 0 -76496.597 -0.65506557 152167.41 9100 0 -76496.597 0 -76496.597 -0.029551878 152167.37 9200 0 -76496.597 0 -76496.597 -0.49518674 152167.4 9300 0 -76496.597 0 -76496.597 -0.0083752831 152167.38 9400 0 -76496.597 0 -76496.597 -0.38367682 152167.4 9500 0 -76496.597 0 -76496.597 -0.021348691 152167.38 9600 0 -76496.597 0 -76496.597 -0.17692526 152167.38 9700 0 -76496.597 0 -76496.597 -0.37444496 152167.48 9800 0 -76496.597 0 -76496.597 -0.008092284 152167.38 9900 0 -76496.597 0 -76496.597 0.016125066 152167.38 10000 0 -76496.597 0 -76496.597 -1.188924 152167.45 10100 0 -76496.597 0 -76496.597 0.007985565 152167.38 10200 0 -76496.597 0 -76496.597 -0.012059856 152167.38 10300 0 -76496.597 0 -76496.597 -0.04800195 152167.38 10400 0 -76496.597 0 -76496.597 -0.21004709 152167.39 10500 0 -76496.597 0 -76496.597 0.0013264382 152167.38 10600 0 -76496.597 0 -76496.597 -0.010503357 152167.38 10700 0 -76496.597 0 -76496.597 -0.087021832 152167.39 10800 0 -76496.597 0 -76496.597 -0.095247627 152167.39 10900 0 -76496.597 0 -76496.597 -0.1063576 152167.39 11000 0 -76496.597 0 -76496.597 0.0022434731 152167.38 11100 0 -76496.597 0 -76496.597 0.77239314 152167.34 11200 0 -76496.597 0 -76496.597 0.036560453 152167.38 11300 0 -76496.597 0 -76496.597 -0.042533056 152167.38 11400 0 -76496.597 0 -76496.597 -0.070278394 152167.39 11500 0 -76496.597 0 -76496.597 -0.045650143 152167.39 11600 0 -76496.597 0 -76496.597 -0.05465458 152167.39 11700 0 -76496.597 0 -76496.597 -0.032175967 152167.39 11800 0 -76496.597 0 -76496.597 0.000382263 152167.38 11900 0 -76496.597 0 -76496.597 -0.067725632 152167.39 12000 0 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-0.0023671368 152167.39 32100 0 -76496.597 0 -76496.597 0.040395851 152167.39 32200 0 -76496.597 0 -76496.597 -0.017136447 152167.39 32300 0 -76496.597 0 -76496.597 -0.091275077 152167.4 32400 0 -76496.597 0 -76496.597 -0.17115118 152167.4 32500 0 -76496.597 0 -76496.597 -0.00085147471 152167.39 32600 0 -76496.597 0 -76496.597 -0.00035300383 152167.39 32700 0 -76496.597 0 -76496.597 -0.011654194 152167.39 32800 0 -76496.597 0 -76496.597 -0.079844634 152167.4 32814 0 -76496.597 0 -76496.597 0.035135493 152167.39 Loop time of 423.268 on 32 procs for 30000 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.3752804 -76496.5967021 -76496.5967021 Force two-norm initial, final = 359.53 0.00856428 Force max component initial, final = 343.73 0.00625062 Final line search alpha, max atom move = 1 0.00625062 Iterations, force evaluations = 30000 85442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.63 | 308.85 | 336.33 | 186.3 | 72.97 Neigh | 16.414 | 35.836 | 42.529 | 149.4 | 8.47 Comm | 26.512 | 56.666 | 131.21 | 504.4 | 13.39 Output | 0.034546 | 0.036102 | 0.038351 | 0.4 | 0.01 Modify | 0.12596 | 0.23288 | 0.35633 | 17.5 | 0.06 Other | | 21.64 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.12 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34075.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 19826 Dangerous builds = 14156 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32814 0 -76496.597 0 -76496.597 0.035135493 152167.39 32900 0 -76496.597 0 -76496.597 0.0053831746 152167.39 33000 0 -76496.597 0 -76496.597 -0.081737694 152167.4 33100 0 -76496.597 0 -76496.597 -0.01156094 152167.39 33200 0 -76496.597 0 -76496.597 -0.04775838 152167.39 33300 0 -76496.597 0 -76496.597 0.0044208922 152167.39 33400 0 -76496.597 0 -76496.597 -0.26116101 152167.41 33500 0 -76496.597 0 -76496.597 -0.0029513479 152167.39 33600 0 -76496.597 0 -76496.597 -0.007603629 152167.39 33700 0 -76496.597 0 -76496.597 -0.0029020761 152167.39 33800 0 -76496.597 0 -76496.597 -0.41218566 152167.41 33900 0 -76496.597 0 -76496.597 -0.00016224714 152167.39 34000 0 -76496.597 0 -76496.597 -0.04428434 152167.39 34100 0 -76496.597 0 -76496.597 0.0016646741 152167.39 34200 0 -76496.597 0 -76496.597 0.0077860044 152167.39 34300 0 -76496.597 0 -76496.597 -0.037966054 152167.39 34400 0 -76496.597 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152167.39 39900 0 -76496.597 0 -76496.597 -0.00085918393 152167.39 40000 0 -76496.597 0 -76496.597 0.0023373027 152167.39 40100 0 -76496.597 0 -76496.597 -0.17931318 152167.4 40200 0 -76496.597 0 -76496.597 -0.00098051978 152167.39 40300 0 -76496.597 0 -76496.597 0.0024322587 152167.39 40400 0 -76496.597 0 -76496.597 0.00099651023 152167.39 40500 0 -76496.597 0 -76496.597 -0.039528944 152167.39 40600 0 -76496.597 0 -76496.597 -0.013816624 152167.39 40700 0 -76496.597 0 -76496.597 -0.020700855 152167.39 40800 0 -76496.597 0 -76496.597 0.00021606391 152167.39 40900 0 -76496.597 0 -76496.597 0.011748666 152167.39 41000 0 -76496.597 0 -76496.597 0.011514623 152167.39 41100 0 -76496.597 0 -76496.597 0.0018357922 152167.39 41200 0 -76496.597 0 -76496.597 -0.012546307 152167.39 41300 0 -76496.597 0 -76496.597 -0.16007072 152167.4 41400 0 -76496.597 0 -76496.597 -0.0017660425 152167.39 41500 0 -76496.597 0 -76496.597 -0.00097247191 152167.39 41600 0 -76496.597 0 -76496.597 -0.081889513 152167.4 41700 0 -76496.597 0 -76496.597 0.006106445 152167.39 41800 0 -76496.597 0 -76496.597 -0.087884516 152167.4 41900 0 -76496.597 0 -76496.597 -0.0046389047 152167.39 42000 0 -76496.597 0 -76496.597 -0.011424731 152167.39 42100 0 -76496.597 0 -76496.597 -0.045160674 152167.39 42200 0 -76496.597 0 -76496.597 -0.00080044734 152167.39 42300 0 -76496.597 0 -76496.597 -0.03196635 152167.39 42400 0 -76496.597 0 -76496.597 -0.001128924 152167.39 42500 0 -76496.597 0 -76496.597 -0.00027003379 152167.39 42600 0 -76496.597 0 -76496.597 0.00018149765 152167.39 42700 0 -76496.597 0 -76496.597 0.011283169 152167.39 42800 0 -76496.597 0 -76496.597 -0.00040757281 152167.39 42900 0 -76496.597 0 -76496.597 0.016928577 152167.39 43000 0 -76496.597 0 -76496.597 0.075980827 152167.39 43100 0 -76496.597 0 -76496.597 0.0049752669 152167.39 43200 0 -76496.597 0 -76496.597 -0.0070600035 152167.39 43208 0 -76496.597 0 -76496.597 2.6208997e-05 152167.39 Loop time of 122.796 on 32 procs for 10394 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5967021 -76496.5967026 -76496.5967026 Force two-norm initial, final = 0.00856169 9.65753e-05 Force max component initial, final = 0.00624951 2.16814e-05 Final line search alpha, max atom move = 1 2.16814e-05 Iterations, force evaluations = 10394 25338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.388 | 91.169 | 99.925 | 107.8 | 74.24 Neigh | 3.7786 | 8.2492 | 9.7894 | 71.7 | 6.72 Comm | 7.5701 | 16.612 | 38.728 | 277.4 | 13.53 Output | 0.010107 | 0.010296 | 0.011105 | 0.2 | 0.01 Modify | 0.037128 | 0.068767 | 0.10512 | 9.1 | 0.06 Other | | 6.687 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.12 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 4564 Dangerous builds = 2931 print "GAMMA: $a $b ${ener}" GAMMA: 2 38 -76496.596702579 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 39*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 3.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-39y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.678 0 -76373.678 -515.90902 100 0 -76445.857 0 -76445.857 -1439.3362 200 0 -76483.464 0 -76483.464 -4626.0227 300 0 -76492.01 0 -76492.01 -3559.8289 400 0 -76493.401 0 -76493.401 -2789.1422 500 0 -76493.906 0 -76493.906 -2377.8931 600 0 -76495.726 0 -76495.726 304.69463 700 0 -76495.835 0 -76495.835 867.08899 800 0 -76495.841 0 -76495.841 892.47252 900 0 -76495.842 0 -76495.842 867.72445 1000 0 -76495.842 0 -76495.842 867.82091 1100 0 -76495.842 0 -76495.842 869.90608 1200 0 -76495.842 0 -76495.842 869.72978 1300 0 -76495.842 0 -76495.842 869.37038 1359 0 -76495.842 0 -76495.842 869.37294 Loop time of 10.7621 on 32 procs for 1359 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.6776705 -76495.8417144 -76495.8417144 Force two-norm initial, final = 36.0335 9.72291e-05 Force max component initial, final = 3.71591 1.9403e-05 Final line search alpha, max atom move = 1 1.9403e-05 Iterations, force evaluations = 1359 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2895 | 8.7466 | 9.7086 | 40.6 | 81.27 Neigh | 0.0033221 | 0.0073142 | 0.008841 | 2.2 | 0.07 Comm | 0.72805 | 1.5622 | 3.6283 | 84.4 | 14.52 Output | 0.0012581 | 0.0012915 | 0.0014248 | 0.1 | 0.01 Modify | 0.0035417 | 0.00549 | 0.0079334 | 1.5 | 0.05 Other | | 0.4392 | | | 4.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2541.38 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34079.5 ave 39719 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090543 Ave neighs/atom = 126.22 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1359 0 -76495.842 0 -76495.842 869.37294 1360 0 -76495.842 0 -76495.842 869.37282 Loop time of 0.0254848 on 32 procs for 1 steps with 8640 atoms 51.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.8417144 -76495.8417144 -76495.8417144 Force two-norm initial, final = 9.72291e-05 2.76518e-05 Force max component initial, final = 1.9403e-05 3.01203e-06 Final line search alpha, max atom move = 1 3.01203e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080359 | 0.011281 | 0.01243 | 1.5 | 44.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088096 | 0.0019537 | 0.0049651 | 3.4 | 7.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.1712e-05 | 2.5034e-05 | 0.1 | 0.05 Other | | 0.01224 | | | 48.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1360 0 -76495.842 0 -76495.842 869.37282 152119.73 1400 0 -76496.077 0 -76496.077 1.4714296 152167.56 1500 0 -76496.078 0 -76496.078 -3.5283709 152168.09 1600 0 -76496.078 0 -76496.078 0.3011033 152167.9 1700 0 -76496.078 0 -76496.078 -2.4784283 152168.45 1800 0 -76496.079 0 -76496.079 5.7379692 152168.68 1900 0 -76496.079 0 -76496.079 -1.0126822 152169.21 2000 0 -76496.079 0 -76496.079 -3.5689556 152169.62 2100 0 -76496.079 0 -76496.079 -0.3791433 152169.92 2200 0 -76496.079 0 -76496.079 -1.2355164 152170.3 2300 0 -76496.08 0 -76496.08 0.078224262 152170.72 2400 0 -76496.08 0 -76496.08 -4.1861479 152171.18 2500 0 -76496.082 0 -76496.082 -0.91638168 152170.89 2600 0 -76496.082 0 -76496.082 0.52175838 152170.62 2700 0 -76496.083 0 -76496.083 -0.10112916 152170.12 2800 0 -76496.083 0 -76496.083 1.1944555 152170.33 2900 0 -76496.083 0 -76496.083 -0.11639498 152170.39 3000 0 -76496.083 0 -76496.083 0.024151591 152170.28 3100 0 -76496.083 0 -76496.083 0.11892412 152170.21 3200 0 -76496.083 0 -76496.083 -0.17606137 152170.2 3300 0 -76496.083 0 -76496.083 0.4188403 152170 3400 0 -76496.083 0 -76496.083 0.78747005 152169.77 3500 0 -76496.083 0 -76496.083 -0.9092897 152169.7 3600 0 -76496.083 0 -76496.083 1.5131068 152169.35 3700 0 -76496.083 0 -76496.083 0.4582314 152169.91 3800 0 -76496.084 0 -76496.084 0.3628404 152170.04 3900 0 -76496.084 0 -76496.084 0.86405839 152169.87 4000 0 -76496.084 0 -76496.084 0.013712546 152169.96 4100 0 -76496.084 0 -76496.084 5.7168128 152169.87 4200 0 -76496.084 0 -76496.084 -2.2289273 152170.29 4300 0 -76496.084 0 -76496.084 -0.0004456846 152170.18 4400 0 -76496.084 0 -76496.084 -1.4822311 152170.36 4500 0 -76496.084 0 -76496.084 -0.83263164 152170.9 4600 0 -76496.084 0 -76496.084 -2.0632391 152171.25 4700 0 -76496.084 0 -76496.084 -0.23824039 152171.21 4800 0 -76496.084 0 -76496.084 1.3464803 152171.28 4900 0 -76496.084 0 -76496.084 2.5649552 152171.35 5000 0 -76496.085 0 -76496.085 -5.8076881 152172.06 5100 0 -76496.085 0 -76496.085 -0.091306622 152171.81 5200 0 -76496.085 0 -76496.085 1.3798173 152171.81 5300 0 -76496.085 0 -76496.085 1.0137358 152171.85 5400 0 -76496.085 0 -76496.085 -0.006663211 152171.9 5500 0 -76496.085 0 -76496.085 0.048401883 152171.87 5600 0 -76496.085 0 -76496.085 0.31380141 152171.88 5700 0 -76496.085 0 -76496.085 0.14971188 152171.81 5800 0 -76496.085 0 -76496.085 -0.21521537 152171.82 5900 0 -76496.085 0 -76496.085 -0.20067434 152171.76 6000 0 -76496.085 0 -76496.085 0.65204264 152171.75 6100 0 -76496.085 0 -76496.085 -2.0381673 152171.77 6200 0 -76496.085 0 -76496.085 0.55375772 152171.45 6300 0 -76496.085 0 -76496.085 0.17413789 152171.48 6400 0 -76496.085 0 -76496.085 1.1373998 152171.43 6500 0 -76496.085 0 -76496.085 0.13909498 152171.38 6600 0 -76496.085 0 -76496.085 0.39282005 152171.36 6700 0 -76496.085 0 -76496.085 -0.39298525 152171.4 6800 0 -76496.085 0 -76496.085 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152171.08 10600 0 -76496.085 0 -76496.085 -0.00065487863 152171.08 10700 0 -76496.085 0 -76496.085 0.0040390987 152171.08 10800 0 -76496.085 0 -76496.085 -0.00045879777 152171.08 10900 0 -76496.085 0 -76496.085 0.0027572244 152171.08 11000 0 -76496.085 0 -76496.085 0.01372864 152171.09 11100 0 -76496.085 0 -76496.085 0.022475118 152171.09 11200 0 -76496.085 0 -76496.085 0.031196448 152171.1 11300 0 -76496.085 0 -76496.085 -0.022732429 152171.1 11400 0 -76496.085 0 -76496.085 -0.046350364 152171.11 11500 0 -76496.085 0 -76496.085 0.0028134588 152171.11 11600 0 -76496.085 0 -76496.085 -0.0041904992 152171.12 11700 0 -76496.085 0 -76496.085 0.019967796 152171.11 11800 0 -76496.085 0 -76496.085 0.0076406243 152171.11 11900 0 -76496.085 0 -76496.085 -0.010690143 152171.12 12000 0 -76496.085 0 -76496.085 -0.015621284 152171.12 12100 0 -76496.085 0 -76496.085 0.03051495 152171.11 12200 0 -76496.085 0 -76496.085 0.015743399 152171.11 12300 0 -76496.085 0 -76496.085 -0.00023692729 152171.11 12400 0 -76496.085 0 -76496.085 0.020361352 152171.11 12500 0 -76496.085 0 -76496.085 -0.00080388997 152171.11 12600 0 -76496.085 0 -76496.085 0.0030691349 152171.11 12700 0 -76496.085 0 -76496.085 0.0036396661 152171.11 12800 0 -76496.085 0 -76496.085 0.0079008883 152171.11 12900 0 -76496.085 0 -76496.085 -0.0023544964 152171.11 13000 0 -76496.085 0 -76496.085 -0.011833217 152171.11 13100 0 -76496.085 0 -76496.085 0.012702618 152171.11 13200 0 -76496.085 0 -76496.085 -0.0038839115 152171.11 13300 0 -76496.085 0 -76496.085 -0.0042715444 152171.11 13400 0 -76496.085 0 -76496.085 -0.00082249708 152171.11 13500 0 -76496.085 0 -76496.085 -0.00088857987 152171.11 13600 0 -76496.085 0 -76496.085 0.0072441896 152171.11 13700 0 -76496.085 0 -76496.085 0.00011100804 152171.11 13800 0 -76496.085 0 -76496.085 0.012045143 152171.11 13899 0 -76496.085 0 -76496.085 -8.8621835e-05 152171.11 Loop time of 120.061 on 32 procs for 12539 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76495.8417144 -76496.0854144 -76496.0854144 Force two-norm initial, final = 374.847 9.3066e-05 Force max component initial, final = 358.178 2.99871e-05 Final line search alpha, max atom move = 1 2.99871e-05 Iterations, force evaluations = 12539 25078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.088 | 90.191 | 98.654 | 109.6 | 75.12 Neigh | 3.2573 | 7.1145 | 8.44 | 66.6 | 5.93 Comm | 7.4285 | 16.13 | 37.953 | 277.6 | 13.43 Output | 0.012188 | 0.012364 | 0.013286 | 0.2 | 0.01 Modify | 0.038576 | 0.068731 | 0.10703 | 9.3 | 0.06 Other | | 6.544 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 3934 Dangerous builds = 2669 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13899 0 -76496.085 0 -76496.085 -8.8621835e-05 152171.11 13900 0 -76496.085 0 -76496.085 0.0010714489 152171.11 13904 0 -76496.085 0 -76496.085 -0.00018787628 152171.11 Loop time of 0.061208 on 32 procs for 5 steps with 8640 atoms 68.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.0854144 -76496.0854144 -76496.0854144 Force two-norm initial, final = 9.30751e-05 9.63628e-05 Force max component initial, final = 3.00218e-05 2.39362e-05 Final line search alpha, max atom move = 1 2.39362e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028394 | 0.039565 | 0.04387 | 2.7 | 64.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029156 | 0.006845 | 0.016642 | 6.1 | 11.18 Output | 8.7976e-05 | 9.4369e-05 | 9.9182e-05 | 0.0 | 0.15 Modify | 1.3828e-05 | 3.3662e-05 | 6.1035e-05 | 0.2 | 0.05 Other | | 0.01467 | | | 23.97 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2947 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34078.5 ave 39746 max 18131 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 2 39 -76496.0854144103 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 40*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-40y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.489 0 -76374.489 -541.52156 100 0 -76440.999 0 -76440.999 -402.29667 200 0 -76462.797 0 -76462.797 -2694.2476 300 0 -76482.41 0 -76482.41 -3051.7523 400 0 -76491.178 0 -76491.178 -3983.0164 500 0 -76494.405 0 -76494.405 -3204.7969 600 0 -76496.926 0 -76496.926 -595.57948 700 0 -76497.081 0 -76497.081 303.39431 800 0 -76497.09 0 -76497.09 524.34927 900 0 -76497.091 0 -76497.091 593.20151 1000 0 -76497.092 0 -76497.092 594.48032 1100 0 -76497.092 0 -76497.092 608.27274 1200 0 -76497.093 0 -76497.093 651.19619 1300 0 -76497.093 0 -76497.093 659.21228 1400 0 -76497.093 0 -76497.093 665.85773 1500 0 -76497.093 0 -76497.093 701.46415 1600 0 -76497.093 0 -76497.093 704.37575 1700 0 -76497.093 0 -76497.093 713.28174 1800 0 -76497.093 0 -76497.093 724.01336 1900 0 -76497.093 0 -76497.093 729.38744 2000 0 -76497.093 0 -76497.093 730.86202 2100 0 -76497.093 0 -76497.093 732.10978 2200 0 -76497.093 0 -76497.093 733.36521 2300 0 -76497.093 0 -76497.093 734.36818 2400 0 -76497.093 0 -76497.093 734.8034 2500 0 -76497.093 0 -76497.093 735.04262 2600 0 -76497.093 0 -76497.093 735.38889 2700 0 -76497.093 0 -76497.093 735.48334 2800 0 -76497.093 0 -76497.093 735.6555 2900 0 -76497.093 0 -76497.093 735.87218 3000 0 -76497.093 0 -76497.093 735.98307 3100 0 -76497.093 0 -76497.093 736.0201 3125 0 -76497.093 0 -76497.093 736.01399 Loop time of 46.2039 on 32 procs for 3125 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.4885908 -76497.093387 -76497.093387 Force two-norm initial, final = 34.1637 9.59092e-05 Force max component initial, final = 3.71591 1.20994e-05 Final line search alpha, max atom move = 1 1.20994e-05 Iterations, force evaluations = 3125 10603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.281 | 37.966 | 42.103 | 84.9 | 82.17 Neigh | 0.004149 | 0.009159 | 0.011027 | 2.4 | 0.02 Comm | 2.8784 | 6.688 | 15.769 | 179.9 | 14.47 Output | 0.0030272 | 0.0030883 | 0.0033524 | 0.1 | 0.01 Modify | 0.018548 | 0.040983 | 0.056175 | 6.0 | 0.09 Other | | 1.496 | | | 3.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.1 ave 39692 max 17979 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090180 Ave neighs/atom = 126.178 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3125 0 -76497.093 0 -76497.093 736.01399 3127 0 -76497.093 0 -76497.093 736.01365 Loop time of 0.0352402 on 32 procs for 2 steps with 8640 atoms 60.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.093387 -76497.093387 -76497.093387 Force two-norm initial, final = 9.59092e-05 7.63886e-05 Force max component initial, final = 1.20994e-05 1.40944e-05 Final line search alpha, max atom move = 1 1.40944e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013221 | 0.018409 | 0.020323 | 1.9 | 52.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014081 | 0.0032149 | 0.0079968 | 4.2 | 9.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 2.0377e-05 | 3.7432e-05 | 0.2 | 0.06 Other | | 0.0136 | | | 38.58 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39766 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3127 0 -76497.093 0 -76497.093 736.01365 152119.73 3200 0 -76497.285 0 -76497.285 -0.090226956 152161.12 3300 0 -76497.285 0 -76497.285 3.9838516 152160.89 3400 0 -76497.285 0 -76497.285 0.082352331 152161.06 3500 0 -76497.285 0 -76497.285 3.0399413 152160.95 3600 0 -76497.286 0 -76497.286 -1.4195414 152161.25 3700 0 -76497.286 0 -76497.286 2.1213038 152160.97 3800 0 -76497.286 0 -76497.286 0.090604762 152161.29 3900 0 -76497.286 0 -76497.286 0.83562059 152161.31 4000 0 -76497.286 0 -76497.286 -1.1271448 152161.49 4100 0 -76497.286 0 -76497.286 -5.6292159 152161.63 4200 0 -76497.286 0 -76497.286 0.15630083 152161.37 4300 0 -76497.286 0 -76497.286 -0.86102462 152161.45 4400 0 -76497.286 0 -76497.286 0.55725254 152161.39 4500 0 -76497.286 0 -76497.286 0.33000413 152161.43 4600 0 -76497.286 0 -76497.286 -0.2301227 152161.45 4700 0 -76497.286 0 -76497.286 0.15591269 152161.44 4800 0 -76497.286 0 -76497.286 0.10229862 152161.45 4900 0 -76497.286 0 -76497.286 -1.3735336 152161.55 5000 0 -76497.286 0 -76497.286 0.0050251274 152161.49 5100 0 -76497.286 0 -76497.286 -0.64212249 152161.55 5200 0 -76497.286 0 -76497.286 -0.25307544 152161.54 5300 0 -76497.286 0 -76497.286 0.021079196 152161.58 5400 0 -76497.286 0 -76497.286 -0.30217138 152161.59 5500 0 -76497.286 0 -76497.286 -1.2720916 152161.67 5600 0 -76497.286 0 -76497.286 -0.16166788 152161.61 5700 0 -76497.286 0 -76497.286 -0.068342848 152162.01 5800 0 -76497.286 0 -76497.286 0.0051804769 152161.97 5900 0 -76497.286 0 -76497.286 -0.018872392 152161.97 6000 0 -76497.286 0 -76497.286 0.82713168 152161.92 6100 0 -76497.286 0 -76497.286 -5.720576 152162.3 6200 0 -76497.286 0 -76497.286 2.0553565 152161.82 6300 0 -76497.286 0 -76497.286 0.11459148 152161.85 6400 0 -76497.286 0 -76497.286 0.046838428 152161.8 6500 0 -76497.286 0 -76497.286 0.051348609 152161.8 6600 0 -76497.286 0 -76497.286 0.009732237 152161.8 6700 0 -76497.286 0 -76497.286 0.12810987 152161.8 6800 0 -76497.286 0 -76497.286 0.0026271318 152161.79 6900 0 -76497.286 0 -76497.286 0.019002571 152161.8 7000 0 -76497.286 0 -76497.286 0.056459396 152161.79 7100 0 -76497.286 0 -76497.286 -0.038594745 152161.79 7200 0 -76497.286 0 -76497.286 0.72098702 152161.75 7300 0 -76497.286 0 -76497.286 0.18941724 152161.77 7400 0 -76497.286 0 -76497.286 0.15791992 152161.78 7500 0 -76497.286 0 -76497.286 0.0094834506 152161.78 7600 0 -76497.286 0 -76497.286 -0.010740412 152161.78 7700 0 -76497.286 0 -76497.286 -0.014794587 152161.78 7800 0 -76497.286 0 -76497.286 0.062132758 152161.78 7900 0 -76497.286 0 -76497.286 -0.012226835 152161.78 8000 0 -76497.286 0 -76497.286 -0.2121964 152161.79 8100 0 -76497.286 0 -76497.286 0.64752073 152161.74 8200 0 -76497.286 0 -76497.286 0.067006493 152161.77 8300 0 -76497.286 0 -76497.286 -0.044367682 152161.78 8400 0 -76497.286 0 -76497.286 -0.043893835 152161.77 8500 0 -76497.286 0 -76497.286 0.010543992 152161.77 8600 0 -76497.286 0 -76497.286 0.12031478 152161.76 8700 0 -76497.286 0 -76497.286 0.0057506356 152161.77 8800 0 -76497.286 0 -76497.286 -0.00237559 152161.77 8900 0 -76497.286 0 -76497.286 -0.23707902 152161.78 9000 0 -76497.286 0 -76497.286 -0.19876067 152161.78 9100 0 -76497.286 0 -76497.286 0.056898775 152161.76 9200 0 -76497.286 0 -76497.286 -0.0075197593 152161.77 9300 0 -76497.286 0 -76497.286 -1.270439 152161.84 9400 0 -76497.286 0 -76497.286 -0.23110374 152161.78 9500 0 -76497.286 0 -76497.286 -0.14517017 152161.78 9600 0 -76497.286 0 -76497.286 -0.0014516916 152161.77 9700 0 -76497.286 0 -76497.286 -0.056023826 152161.77 9800 0 -76497.286 0 -76497.286 -0.67739616 152161.81 9900 0 -76497.286 0 -76497.286 0.0016219711 152161.77 10000 0 -76497.286 0 -76497.286 0.010106627 152161.77 10100 0 -76497.286 0 -76497.286 0.0020995796 152161.77 10200 0 -76497.286 0 -76497.286 0.35378389 152161.72 10300 0 -76497.286 0 -76497.286 0.0018404801 152161.77 10400 0 -76497.286 0 -76497.286 -0.0086852029 152161.78 10500 0 -76497.286 0 -76497.286 -0.0057953722 152161.78 10600 0 -76497.286 0 -76497.286 0.0022417179 152161.78 10700 0 -76497.286 0 -76497.286 0.03448379 152161.77 10800 0 -76497.286 0 -76497.286 -0.16727857 152161.78 10900 0 -76497.286 0 -76497.286 0.016675383 152161.77 11000 0 -76497.286 0 -76497.286 0.058484755 152161.77 11100 0 -76497.286 0 -76497.286 -0.0030252313 152161.78 11200 0 -76497.286 0 -76497.286 0.0041846972 152161.78 11300 0 -76497.286 0 -76497.286 -0.0026354512 152161.78 11400 0 -76497.286 0 -76497.286 -0.033037918 152161.78 11500 0 -76497.286 0 -76497.286 -0.00026347549 152161.78 11600 0 -76497.286 0 -76497.286 -0.018193427 152161.78 11700 0 -76497.286 0 -76497.286 -0.060486389 152161.78 11800 0 -76497.286 0 -76497.286 -7.740711e-05 152161.78 11900 0 -76497.286 0 -76497.286 0.01812881 152161.77 12000 0 -76497.286 0 -76497.286 0.036315546 152161.77 12100 0 -76497.286 0 -76497.286 -0.083407257 152161.78 12200 0 -76497.286 0 -76497.286 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-0.0010968043 152161.78 30500 0 -76497.286 0 -76497.286 0.0080138535 152161.78 30600 0 -76497.286 0 -76497.286 0.053104747 152161.77 30700 0 -76497.286 0 -76497.286 0.030390405 152161.78 30800 0 -76497.286 0 -76497.286 -0.0024886008 152161.78 30863 0 -76454.578 0 -76454.578 -402.05739 152161.78 Loop time of 368.461 on 32 procs for 27736 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.093387 -76497.2862769 -76454.5781276 Force two-norm initial, final = 337.018 67.7268 Force max component initial, final = 318.838 47.0639 Final line search alpha, max atom move = 3.89415e-05 0.00183274 Iterations, force evaluations = 27736 74475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.18 | 270.82 | 294.17 | 176.7 | 73.50 Neigh | 13.142 | 28.757 | 34.21 | 134.7 | 7.80 Comm | 23.986 | 50.105 | 116.04 | 470.8 | 13.60 Output | 0.027179 | 0.027707 | 0.029832 | 0.3 | 0.01 Modify | 0.13268 | 0.23987 | 0.35706 | 13.8 | 0.07 Other | | 18.51 | | | 5.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.1 ave 39768 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089954 Ave neighs/atom = 126.152 Neighbor list builds = 15870 Dangerous builds = 11001 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30863 0 -76497.286 0 -76497.286 -0.028411602 152161.78 30900 0 -76497.286 0 -76497.286 -0.0033244658 152161.78 31000 0 -76497.286 0 -76497.286 -0.004460863 152161.78 31100 0 -76497.286 0 -76497.286 -0.054729103 152161.78 31200 0 -76497.286 0 -76497.286 -0.43890905 152161.8 31300 0 -76497.286 0 -76497.286 0.37520569 152161.76 31400 0 -76497.286 0 -76497.286 0.0044230898 152161.78 31500 0 -76497.286 0 -76497.286 -0.0021497052 152161.78 31600 0 -76497.286 0 -76497.286 -0.018019134 152161.78 31700 0 -76497.286 0 -76497.286 0.030043169 152161.78 31800 0 -76497.286 0 -76497.286 0.0032673134 152161.78 31900 0 -76497.286 0 -76497.286 0.0027363206 152161.78 32000 0 -76497.286 0 -76497.286 -0.0016306725 152161.78 32100 0 -76497.286 0 -76497.286 0.048758151 152161.77 32200 0 -76497.286 0 -76497.286 0.065703394 152161.77 32300 0 -76497.286 0 -76497.286 -0.17619777 152161.79 32400 0 -76497.286 0 -76497.286 -0.0033663371 152161.78 32500 0 -76497.286 0 -76497.286 0.00058937881 152161.78 32600 0 -76497.286 0 -76497.286 -0.0012901186 152161.78 32700 0 -76497.286 0 -76497.286 -0.0066541711 152161.78 32800 0 -76497.286 0 -76497.286 0.002890498 152161.78 32900 0 -76497.286 0 -76497.286 -0.0003529007 152161.78 33000 0 -76497.286 0 -76497.286 0.14728772 152161.77 33100 0 -76497.286 0 -76497.286 -0.029990698 152161.78 33200 0 -76497.286 0 -76497.286 -0.00094692554 152161.78 33300 0 -76497.286 0 -76497.286 0.063311707 152161.77 33400 0 -76497.286 0 -76497.286 0.11811344 152161.77 33500 0 -76497.286 0 -76497.286 -0.0020493536 152161.78 33600 0 -76497.286 0 -76497.286 -0.00076026234 152161.78 33700 0 -76497.286 0 -76497.286 -0.0055740152 152161.78 33800 0 -76497.286 0 -76497.286 0.0002825111 152161.78 33900 0 -76497.286 0 -76497.286 -0.15883874 152161.79 34000 0 -76497.286 0 -76497.286 -0.0036351099 152161.78 34100 0 -76497.286 0 -76497.286 0.0075990291 152161.78 34200 0 -76497.286 0 -76497.286 -0.0028391653 152161.78 34300 0 -76497.286 0 -76497.286 0.034931701 152161.78 34400 0 -76497.286 0 -76497.286 0.083853796 152161.77 34500 0 -76497.286 0 -76497.286 0.083559833 152161.77 34600 0 -76497.286 0 -76497.286 -0.14053094 152161.78 34690 0 -76497.286 0 -76497.286 -7.5291287e-05 152161.78 Loop time of 46.0368 on 32 procs for 3827 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2862769 -76497.286277 -76497.286277 Force two-norm initial, final = 0.0172924 9.1396e-05 Force max component initial, final = 0.0156644 2.00672e-05 Final line search alpha, max atom move = 1 2.00672e-05 Iterations, force evaluations = 3827 9467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.546 | 34.298 | 37.356 | 66.2 | 74.50 Neigh | 1.3591 | 2.9741 | 3.5389 | 43.3 | 6.46 Comm | 2.9464 | 6.3009 | 14.797 | 170.3 | 13.69 Output | 0.0036681 | 0.0037623 | 0.0042264 | 0.2 | 0.01 Modify | 0.016861 | 0.038871 | 0.05462 | 6.4 | 0.08 Other | | 2.421 | | | 5.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39768 max 18131 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 1642 Dangerous builds = 1059 print "GAMMA: $a $b ${ener}" GAMMA: 2 40 -76497.2862769931 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 41*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-41y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.925 0 -76374.925 -516.23945 100 0 -76442.898 0 -76442.898 -488.21382 200 0 -76466.676 0 -76466.676 -2605.6032 300 0 -76486.289 0 -76486.289 -3519.9404 400 0 -76492.994 0 -76492.994 -3855.7063 500 0 -76496.227 0 -76496.227 -1995.2599 600 0 -76497.154 0 -76497.154 -214.14086 700 0 -76497.202 0 -76497.202 366.4431 800 0 -76497.206 0 -76497.206 418.07676 900 0 -76497.208 0 -76497.208 472.69639 1000 0 -76497.21 0 -76497.21 550.11745 1100 0 -76497.21 0 -76497.21 573.00832 1200 0 -76497.211 0 -76497.211 615.70206 1300 0 -76497.211 0 -76497.211 696.97403 1400 0 -76497.211 0 -76497.211 701.24142 1500 0 -76497.211 0 -76497.211 707.56895 1600 0 -76497.211 0 -76497.211 712.44283 1700 0 -76497.211 0 -76497.211 716.96929 1800 0 -76497.211 0 -76497.211 720.90892 1900 0 -76497.211 0 -76497.211 724.02904 2000 0 -76497.211 0 -76497.211 726.34545 2100 0 -76497.211 0 -76497.211 727.80662 2200 0 -76497.211 0 -76497.211 728.94472 2300 0 -76497.211 0 -76497.211 729.86129 2400 0 -76497.211 0 -76497.211 731.60994 2500 0 -76497.211 0 -76497.211 732.29059 2600 0 -76497.211 0 -76497.211 732.74677 2700 0 -76497.211 0 -76497.211 732.64352 2709 0 -76497.211 0 -76497.211 732.65278 Loop time of 36.9436 on 32 procs for 2709 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.9247377 -76497.2113138 -76497.2113138 Force two-norm initial, final = 32.8379 7.71321e-05 Force max component initial, final = 3.71591 1.14193e-05 Final line search alpha, max atom move = 1 1.14193e-05 Iterations, force evaluations = 2709 8419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.443 | 30.162 | 33.608 | 76.2 | 81.64 Neigh | 0.0041108 | 0.0091884 | 0.011029 | 2.4 | 0.02 Comm | 2.3888 | 5.5023 | 12.927 | 158.7 | 14.89 Output | 0.0026162 | 0.0026977 | 0.0029864 | 0.1 | 0.01 Modify | 0.014151 | 0.02435 | 0.03827 | 4.7 | 0.07 Other | | 1.243 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.4 ave 39737 max 17803 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090157 Ave neighs/atom = 126.176 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2709 0 -76497.211 0 -76497.211 732.65278 2710 0 -76497.211 0 -76497.211 732.65405 Loop time of 0.0256105 on 32 procs for 1 steps with 8640 atoms 54.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2113138 -76497.2113138 -76497.2113138 Force two-norm initial, final = 7.71321e-05 9.29908e-05 Force max component initial, final = 1.14193e-05 3.27478e-05 Final line search alpha, max atom move = 1 3.27478e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080421 | 0.011352 | 0.012563 | 1.5 | 44.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085688 | 0.0019882 | 0.0050728 | 3.4 | 7.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.0118e-05 | 2.0027e-05 | 0.1 | 0.04 Other | | 0.01226 | | | 47.87 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2710 0 -76497.211 0 -76497.211 732.65405 152119.73 2800 0 -76497.401 0 -76497.401 -1.0649716 152160.93 2900 0 -76497.401 0 -76497.401 -1.5338976 152160.99 3000 0 -76497.401 0 -76497.401 -4.7393226 152161.19 3100 0 -76497.402 0 -76497.402 7.0425367 152160.74 3200 0 -76497.402 0 -76497.402 -0.26354179 152161.03 3300 0 -76497.402 0 -76497.402 -0.33918894 152161.04 3400 0 -76497.402 0 -76497.402 0.4115181 152161.06 3500 0 -76497.402 0 -76497.402 0.061659391 152161.08 3600 0 -76497.402 0 -76497.402 0.88072904 152161.14 3700 0 -76497.402 0 -76497.402 0.038372125 152161.19 3800 0 -76497.402 0 -76497.402 -0.10120909 152161.2 3900 0 -76497.402 0 -76497.402 -0.073072526 152161.21 4000 0 -76497.402 0 -76497.402 -0.14521947 152161.38 4100 0 -76497.402 0 -76497.402 -0.13943883 152161.4 4200 0 -76497.402 0 -76497.402 -0.15337346 152161.4 4300 0 -76497.402 0 -76497.402 0.0071884393 152161.39 4400 0 -76497.402 0 -76497.402 -0.25801003 152161.42 4500 0 -76497.402 0 -76497.402 1.2291263 152161.35 4600 0 -76497.402 0 -76497.402 0.28394361 152161.47 4700 0 -76497.402 0 -76497.402 0.51328568 152161.42 4800 0 -76497.402 0 -76497.402 0.0015605139 152161.44 4900 0 -76497.402 0 -76497.402 -0.77514339 152161.48 5000 0 -76497.402 0 -76497.402 -0.0067191851 152161.54 5100 0 -76497.402 0 -76497.402 -0.022096087 152161.51 5200 0 -76497.402 0 -76497.402 1.7314297 152161.41 5300 0 -76497.402 0 -76497.402 -0.068774361 152161.5 5400 0 -76497.402 0 -76497.402 0.044166028 152161.5 5500 0 -76497.402 0 -76497.402 0.0073678047 152161.5 5600 0 -76497.402 0 -76497.402 -0.038096094 152161.51 5700 0 -76497.402 0 -76497.402 -0.92802558 152161.56 5800 0 -76497.402 0 -76497.402 0.03565976 152161.51 5900 0 -76497.402 0 -76497.402 -0.056992385 152161.54 6000 0 -76497.402 0 -76497.402 -0.47290878 152161.55 6100 0 -76497.402 0 -76497.402 0.038469406 152161.52 6200 0 -76497.402 0 -76497.402 0.014712176 152161.6 6300 0 -76497.402 0 -76497.402 0.083230829 152161.59 6400 0 -76497.402 0 -76497.402 -0.038306813 152161.6 6500 0 -76497.402 0 -76497.402 -0.052751015 152161.6 6600 0 -76497.402 0 -76497.402 -0.12941681 152161.6 6700 0 -76497.402 0 -76497.402 -0.13622741 152161.6 6800 0 -76497.402 0 -76497.402 -0.095176219 152161.59 6900 0 -76497.402 0 -76497.402 -0.037103415 152161.59 7000 0 -76497.402 0 -76497.402 -0.071465151 152161.59 7100 0 -76497.402 0 -76497.402 -0.15529146 152161.59 7200 0 -76497.402 0 -76497.402 -0.14741854 152161.58 7300 0 -76497.402 0 -76497.402 -0.044529503 152161.58 7400 0 -76497.402 0 -76497.402 -0.03030196 152161.58 7500 0 -76497.402 0 -76497.402 -0.071987523 152161.58 7600 0 -76497.402 0 -76497.402 -0.03692243 152161.58 7700 0 -76497.402 0 -76497.402 -0.12186319 152161.58 7800 0 -76497.402 0 -76497.402 -0.099398476 152161.58 7900 0 -76497.402 0 -76497.402 -0.021089775 152161.57 8000 0 -76497.402 0 -76497.402 -0.061571535 152161.57 8100 0 -76497.402 0 -76497.402 -0.14787931 152161.58 8200 0 -76497.402 0 -76497.402 -0.022924169 152161.57 8300 0 -76497.402 0 -76497.402 -0.028232559 152161.57 8400 0 -76497.402 0 -76497.402 -0.10145116 152161.57 8500 0 -76497.402 0 -76497.402 -0.12658707 152161.57 8600 0 -76497.402 0 -76497.402 -0.16795751 152161.57 8700 0 -76497.402 0 -76497.402 -0.11224196 152161.57 8800 0 -76497.402 0 -76497.402 -0.083249184 152161.57 8900 0 -76497.402 0 -76497.402 -0.075035503 152161.57 9000 0 -76497.402 0 -76497.402 -0.076965701 152161.57 9100 0 -76497.402 0 -76497.402 -0.021875551 152161.56 9200 0 -76497.402 0 -76497.402 -0.030790011 152161.56 9300 0 -76497.402 0 -76497.402 -0.053549526 152161.56 9400 0 -76497.402 0 -76497.402 -0.11688435 152161.57 9500 0 -76497.402 0 -76497.402 -0.040627506 152161.56 9600 0 -76497.402 0 -76497.402 -0.065258233 152161.56 9700 0 -76497.402 0 -76497.402 -0.3317034 152161.58 9800 0 -76497.402 0 -76497.402 -0.020128605 152161.56 9900 0 -76497.402 0 -76497.402 -0.030417577 152161.56 10000 0 -76497.402 0 -76497.402 -0.042068531 152161.56 10100 0 -76497.402 0 -76497.402 -0.10098939 152161.56 10200 0 -76497.402 0 -76497.402 -0.13414469 152161.57 10300 0 -76497.402 0 -76497.402 -0.092924504 152161.56 10400 0 -76497.402 0 -76497.402 -0.070930358 152161.56 10500 0 -76497.402 0 -76497.402 -0.089320252 152161.56 10600 0 -76497.402 0 -76497.402 -0.086172241 152161.56 10700 0 -76497.402 0 -76497.402 -0.047410567 152161.56 10800 0 -76497.402 0 -76497.402 -0.31666537 152161.58 10900 0 -76497.402 0 -76497.402 -0.037603788 152161.56 11000 0 -76497.402 0 -76497.402 -0.023835702 152161.56 11100 0 -76497.402 0 -76497.402 -0.088405002 152161.56 11200 0 -76497.402 0 -76497.402 -0.018449005 152161.56 11300 0 -76497.402 0 -76497.402 -0.14614074 152161.56 11400 0 -76497.402 0 -76497.402 -0.01656654 152161.56 11500 0 -76497.402 0 -76497.402 -0.088115969 152161.56 11600 0 -76497.402 0 -76497.402 -0.038025513 152161.56 11700 0 -76497.402 0 -76497.402 -0.033092577 152161.56 11800 0 -76497.402 0 -76497.402 -0.086563825 152161.56 11900 0 -76497.402 0 -76497.402 -0.093477247 152161.56 12000 0 -76497.402 0 -76497.402 -0.079698976 152161.56 12100 0 -76497.402 0 -76497.402 -0.078747711 152161.56 12200 0 -76497.402 0 -76497.402 -0.030130926 152161.56 12300 0 -76497.402 0 -76497.402 -0.028703869 152161.56 12400 0 -76497.402 0 -76497.402 -0.019414955 152161.56 12500 0 -76497.402 0 -76497.402 -0.031487416 152161.56 12600 0 -76497.402 0 -76497.402 -0.057630207 152161.56 12700 0 -76497.402 0 -76497.402 -0.060363338 152161.56 12800 0 -76497.402 0 -76497.402 -0.071195293 152161.56 12900 0 -76497.402 0 -76497.402 -0.05002101 152161.56 13000 0 -76497.402 0 -76497.402 -0.076112151 152161.56 13100 0 -76497.402 0 -76497.402 -0.086374141 152161.56 13200 0 -76497.402 0 -76497.402 -0.11684062 152161.56 13300 0 -76497.402 0 -76497.402 -0.10318379 152161.56 13400 0 -76497.402 0 -76497.402 -0.014273878 152161.56 13500 0 -76497.402 0 -76497.402 -0.1942408 152161.57 13600 0 -76497.402 0 -76497.402 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-76497.402 0.0094197668 152161.56 31900 0 -76497.402 0 -76497.402 -0.00075833077 152161.56 32000 0 -76497.402 0 -76497.402 0.037555486 152161.56 32100 0 -76497.402 0 -76497.402 -0.0037900835 152161.56 32200 0 -76497.402 0 -76497.402 -0.00039955366 152161.56 32300 0 -76497.402 0 -76497.402 -0.0012564193 152161.56 32400 0 -76497.402 0 -76497.402 -0.00049245841 152161.56 32500 0 -76497.402 0 -76497.402 -0.064041723 152161.56 32600 0 -76497.402 0 -76497.402 0.024776072 152161.56 32700 0 -76497.402 0 -76497.402 0.010191365 152161.56 32710 0 -76497.402 0 -76497.402 0.041566749 152161.56 Loop time of 387.666 on 32 procs for 30000 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.2113138 -76497.4021859 -76497.4021859 Force two-norm initial, final = 335.354 0.00694762 Force max component initial, final = 317.284 0.00448949 Final line search alpha, max atom move = 1 0.00448949 Iterations, force evaluations = 30000 72799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.05 | 268.46 | 287.92 | 142.4 | 69.25 Neigh | 22.306 | 49.254 | 58.513 | 175.8 | 12.71 Comm | 25.882 | 51.279 | 117.85 | 457.3 | 13.23 Output | 0.029565 | 0.03009 | 0.032334 | 0.3 | 0.01 Modify | 0.13109 | 0.24588 | 0.3565 | 14.7 | 0.06 Other | | 18.39 | | | 4.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 27162 Dangerous builds = 23370 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32710 0 -76497.402 0 -76497.402 0.041566749 152161.56 32800 0 -76497.402 0 -76497.402 0.038555689 152161.56 32900 0 -76497.402 0 -76497.402 -0.0084997325 152161.56 33000 0 -76497.402 0 -76497.402 -0.040836672 152161.56 33100 0 -76497.402 0 -76497.402 0.016454056 152161.56 33200 0 -76497.402 0 -76497.402 0.070654627 152161.55 33300 0 -76497.402 0 -76497.402 -2.8172916e-05 152161.56 33400 0 -76497.402 0 -76497.402 0.16101778 152161.55 33500 0 -76497.402 0 -76497.402 0.018526596 152161.56 33600 0 -76497.402 0 -76497.402 0.0037227392 152161.56 33700 0 -76497.402 0 -76497.402 -0.0079514697 152161.56 33800 0 -76497.402 0 -76497.402 -0.0053575795 152161.56 33900 0 -76497.402 0 -76497.402 0.0021182277 152161.56 34000 0 -76497.402 0 -76497.402 -0.0042220683 152161.56 34100 0 -76497.402 0 -76497.402 -0.048772617 152161.56 34200 0 -76497.402 0 -76497.402 -0.0073232778 152161.56 34300 0 -76497.402 0 -76497.402 -0.059223924 152161.56 34400 0 -76497.402 0 -76497.402 -0.0019866819 152161.56 34500 0 -76497.402 0 -76497.402 -0.069271309 152161.56 34600 0 -76497.402 0 -76497.402 0.020510127 152161.56 34700 0 -76497.402 0 -76497.402 0.0031602128 152161.56 34745 0 -76497.402 0 -76497.402 -0.028899794 152161.56 Loop time of 24.4286 on 32 procs for 2035 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.4021859 -76497.4021861 -76497.4021861 Force two-norm initial, final = 0.00694873 0.00823704 Force max component initial, final = 0.004494 0.00631254 Final line search alpha, max atom move = 0.000191495 1.20882e-06 Iterations, force evaluations = 2035 5020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 18.163 | 19.805 | 47.6 | 74.35 Neigh | 0.76729 | 1.6946 | 2.0147 | 32.6 | 6.94 Comm | 1.5265 | 3.3289 | 7.9014 | 124.4 | 13.63 Output | 0.0019252 | 0.001977 | 0.0022266 | 0.1 | 0.01 Modify | 0.0091286 | 0.020082 | 0.028386 | 4.6 | 0.08 Other | | 1.22 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 934 Dangerous builds = 587 print "GAMMA: $a $b ${ener}" GAMMA: 2 41 -76497.4021860968 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 42*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-42y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.386 0 -76375.386 -463.49132 100 0 -76448.012 0 -76448.012 -797.24951 200 0 -76469.105 0 -76469.105 -2586.0883 300 0 -76486.272 0 -76486.272 -3458.7558 400 0 -76494.175 0 -76494.175 -3619.9129 500 0 -76497.102 0 -76497.102 -929.97238 600 0 -76497.237 0 -76497.237 -285.18783 700 0 -76497.258 0 -76497.258 -114.19779 800 0 -76497.28 0 -76497.28 212.38488 900 0 -76497.291 0 -76497.291 555.43654 1000 0 -76497.291 0 -76497.291 572.68985 1100 0 -76497.292 0 -76497.292 614.14238 1200 0 -76497.292 0 -76497.292 640.02891 1300 0 -76497.292 0 -76497.292 658.59828 1400 0 -76497.292 0 -76497.292 718.41085 1500 0 -76497.292 0 -76497.292 721.96378 1600 0 -76497.292 0 -76497.292 723.95568 1700 0 -76497.292 0 -76497.292 724.58829 1800 0 -76497.292 0 -76497.292 725.33853 1900 0 -76497.292 0 -76497.292 726.03566 2000 0 -76497.292 0 -76497.292 727.48431 2100 0 -76497.292 0 -76497.292 727.58157 2200 0 -76497.292 0 -76497.292 728.29792 2300 0 -76497.292 0 -76497.292 729.04674 2400 0 -76497.292 0 -76497.292 729.0832 2496 0 -76497.292 0 -76497.292 729.22413 Loop time of 41.6708 on 32 procs for 2496 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.385729 -76497.2923632 -76497.2923632 Force two-norm initial, final = 31.9005 9.23299e-05 Force max component initial, final = 3.71591 2.11785e-05 Final line search alpha, max atom move = 1 2.11785e-05 Iterations, force evaluations = 2496 9535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 34.112 | 37.883 | 80.9 | 81.86 Neigh | 0.0041192 | 0.0091863 | 0.01105 | 2.4 | 0.02 Comm | 2.7217 | 6.152 | 14.617 | 172.1 | 14.76 Output | 0.0023172 | 0.0023612 | 0.0025692 | 0.1 | 0.01 Modify | 0.014801 | 0.026044 | 0.038962 | 5.2 | 0.06 Other | | 1.369 | | | 3.29 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3001 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34065.8 ave 39762 max 17803 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090107 Ave neighs/atom = 126.17 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2496 0 -76497.292 0 -76497.292 729.22413 2497 0 -76497.292 0 -76497.292 729.22342 Loop time of 0.0267978 on 32 procs for 1 steps with 8640 atoms 49.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2923632 -76497.2923632 -76497.2923632 Force two-norm initial, final = 9.23299e-05 7.90327e-05 Force max component initial, final = 2.11785e-05 1.7979e-05 Final line search alpha, max atom move = 1 1.7979e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081949 | 0.011509 | 0.012733 | 1.5 | 42.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085735 | 0.0020054 | 0.005074 | 3.4 | 7.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 8.9929e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01327 | | | 49.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2497 0 -76497.292 0 -76497.292 729.22342 152119.73 2500 0 -76497.474 0 -76497.474 28.313276 152162.76 2600 0 -76497.48 0 -76497.48 -2.4876359 152160.72 2700 0 -76497.48 0 -76497.48 1.1259769 152160.63 2800 0 -76497.48 0 -76497.48 0.30655241 152160.7 2900 0 -76497.481 0 -76497.481 -2.429976 152160.99 3000 0 -76497.481 0 -76497.481 -0.04042945 152160.81 3100 0 -76497.481 0 -76497.481 -0.016082396 152160.81 3200 0 -76497.481 0 -76497.481 -0.055814038 152160.94 3300 0 -76497.481 0 -76497.481 -0.086512208 152160.95 3400 0 -76497.481 0 -76497.481 0.32550888 152160.94 3500 0 -76497.481 0 -76497.481 0.03258762 152160.99 3600 0 -76497.481 0 -76497.481 -1.0224634 152161.11 3700 0 -76497.481 0 -76497.481 0.030253916 152161.08 3800 0 -76497.481 0 -76497.481 -0.028128703 152161.14 3900 0 -76497.481 0 -76497.481 -0.057217936 152161.15 4000 0 -76497.481 0 -76497.481 -0.30486991 152161.18 4100 0 -76497.481 0 -76497.481 -0.88281031 152161.31 4200 0 -76497.481 0 -76497.481 0.13865834 152161.25 4300 0 -76497.481 0 -76497.481 -0.0033590211 152161.25 4400 0 -76497.481 0 -76497.481 0.053519418 152161.25 4500 0 -76497.481 0 -76497.481 -0.087127608 152161.25 4600 0 -76497.481 0 -76497.481 0.15034488 152161.24 4700 0 -76497.481 0 -76497.481 0.77448156 152161.21 4800 0 -76497.481 0 -76497.481 -0.058073794 152161.25 4900 0 -76497.481 0 -76497.481 -0.0096342877 152161.25 5000 0 -76497.481 0 -76497.481 0.24206774 152161.24 5100 0 -76497.481 0 -76497.481 -0.096392995 152161.27 5200 0 -76497.481 0 -76497.481 -0.017590568 152161.26 5300 0 -76497.481 0 -76497.481 0.0058975356 152161.26 5400 0 -76497.481 0 -76497.481 -0.082751879 152161.27 5500 0 -76497.481 0 -76497.481 0.024929164 152161.26 5600 0 -76497.481 0 -76497.481 0.023491807 152161.27 5700 0 -76497.481 0 -76497.481 -0.64756402 152161.3 5800 0 -76497.481 0 -76497.481 0.16127103 152161.26 5900 0 -76497.481 0 -76497.481 -0.25980145 152161.28 6000 0 -76497.481 0 -76497.481 -0.29404874 152161.29 6100 0 -76497.481 0 -76497.481 0.069614287 152161.27 6200 0 -76497.481 0 -76497.481 -0.35929629 152161.29 6300 0 -76497.481 0 -76497.481 -0.15865583 152161.28 6400 0 -76497.481 0 -76497.481 -0.0016450731 152161.4 6500 0 -76497.481 0 -76497.481 0.050329236 152161.4 6600 0 -76497.481 0 -76497.481 -0.0039884554 152161.4 6700 0 -76497.481 0 -76497.481 -0.10153856 152161.38 6800 0 -76497.481 0 -76497.481 -0.76138621 152161.41 6900 0 -76497.481 0 -76497.481 0.015350331 152161.37 7000 0 -76497.481 0 -76497.481 -0.013118336 152161.37 7100 0 -76497.481 0 -76497.481 -0.0043457892 152161.37 7200 0 -76497.481 0 -76497.481 -1.5614306 152161.48 7300 0 -76497.481 0 -76497.481 0.15157678 152161.36 7400 0 -76497.481 0 -76497.481 -0.010960196 152161.37 7500 0 -76497.481 0 -76497.481 -0.049293264 152161.37 7600 0 -76497.481 0 -76497.481 -0.40110642 152161.38 7700 0 -76497.481 0 -76497.481 -0.065471021 152161.36 7800 0 -76497.481 0 -76497.481 -0.085755452 152161.36 7900 0 -76497.481 0 -76497.481 -0.042532684 152161.36 8000 0 -76497.481 0 -76497.481 -0.078562462 152161.36 8100 0 -76497.481 0 -76497.481 -0.27426732 152161.37 8200 0 -76497.481 0 -76497.481 -0.076857768 152161.36 8300 0 -76497.481 0 -76497.481 -0.11283442 152161.36 8400 0 -76497.481 0 -76497.481 -0.059912269 152161.36 8500 0 -76497.481 0 -76497.481 -0.080659023 152161.36 8600 0 -76497.481 0 -76497.481 -0.10167224 152161.36 8700 0 -76497.481 0 -76497.481 -0.03132319 152161.35 8800 0 -76497.481 0 -76497.481 -0.14942849 152161.36 8900 0 -76497.481 0 -76497.481 -0.046114325 152161.35 9000 0 -76497.481 0 -76497.481 -0.032912863 152161.35 9100 0 -76497.481 0 -76497.481 -0.093369346 152161.36 9200 0 -76497.481 0 -76497.481 -0.04443596 152161.35 9300 0 -76497.481 0 -76497.481 -0.062185576 152161.35 9400 0 -76497.481 0 -76497.481 -0.2376633 152161.36 9500 0 -76497.481 0 -76497.481 -0.0079969755 152161.35 9600 0 -76497.481 0 -76497.481 -0.074146743 152161.35 9700 0 -76497.481 0 -76497.481 -0.091580882 152161.35 9800 0 -76497.481 0 -76497.481 -0.014658334 152161.35 9900 0 -76497.481 0 -76497.481 -0.027198685 152161.35 10000 0 -76497.481 0 -76497.481 -0.011865095 152161.35 10100 0 -76497.481 0 -76497.481 -0.027429945 152161.35 10200 0 -76497.481 0 -76497.481 -0.068181709 152161.35 10300 0 -76497.481 0 -76497.481 -0.041938277 152161.35 10400 0 -76497.481 0 -76497.481 -0.079974973 152161.35 10500 0 -76497.481 0 -76497.481 -0.016244446 152161.35 10600 0 -76497.481 0 -76497.481 -0.051954827 152161.35 10700 0 -76497.481 0 -76497.481 -0.037716051 152161.35 10800 0 -76497.481 0 -76497.481 -0.10634543 152161.35 10900 0 -76497.481 0 -76497.481 -0.0057741637 152161.34 11000 0 -76497.481 0 -76497.481 -0.076188266 152161.35 11100 0 -76497.481 0 -76497.481 -0.019276613 152161.35 11200 0 -76497.481 0 -76497.481 -0.055657227 152161.35 11300 0 -76497.481 0 -76497.481 -0.026887114 152161.35 11400 0 -76497.481 0 -76497.481 -0.04955394 152161.35 11500 0 -76497.481 0 -76497.481 -0.059284593 152161.35 11600 0 -76497.481 0 -76497.481 -0.0086050369 152161.34 11700 0 -76497.481 0 -76497.481 -0.029891787 152161.34 11800 0 -76497.481 0 -76497.481 -0.068664061 152161.34 11900 0 -76497.481 0 -76497.481 -0.012032689 152161.34 12000 0 -76497.481 0 -76497.481 -0.017804891 152161.34 12100 0 -76497.481 0 -76497.481 -0.012936867 152161.34 12200 0 -76497.481 0 -76497.481 -0.060011561 152161.34 12300 0 -76497.481 0 -76497.481 -0.048557843 152161.34 12400 0 -76497.481 0 -76497.481 -0.059783755 152161.34 12500 0 -76497.481 0 -76497.481 -0.036836972 152161.34 12600 0 -76497.481 0 -76497.481 -0.03878535 152161.34 12700 0 -76497.481 0 -76497.481 -0.022752071 152161.34 12800 0 -76497.481 0 -76497.481 -0.047090642 152161.34 12900 0 -76497.481 0 -76497.481 -0.066088423 152161.34 13000 0 -76497.481 0 -76497.481 -0.054513523 152161.34 13100 0 -76497.481 0 -76497.481 -0.042012241 152161.34 13200 0 -76497.481 0 -76497.481 -0.063957989 152161.34 13300 0 -76497.481 0 -76497.481 -0.015545859 152161.34 13400 0 -76497.481 0 -76497.481 -0.094142449 152161.34 13500 0 -76497.481 0 -76497.481 -0.10156276 152161.34 13600 0 -76497.481 0 -76497.481 -0.0046755922 152161.34 13700 0 -76497.481 0 -76497.481 0.054784752 152161.33 13800 0 -76497.481 0 -76497.481 0.0041544671 152161.34 13900 0 -76497.481 0 -76497.481 -0.24687129 152161.35 14000 0 -76497.481 0 -76497.481 0.00093282987 152161.34 14100 0 -76497.481 0 -76497.481 -0.24504978 152161.35 14200 0 -76497.481 0 -76497.481 -0.007938343 152161.32 14300 0 -76497.481 0 -76497.481 0.0076550771 152161.32 14400 0 -76497.481 0 -76497.481 -0.010215563 152161.32 14500 0 -76497.481 0 -76497.481 0.010625477 152161.32 14600 0 -76497.481 0 -76497.481 -0.31008724 152161.34 14700 0 -76497.481 0 -76497.481 0.34915171 152161.31 14800 0 -76497.481 0 -76497.481 -0.0041872279 152161.32 14900 0 -76497.481 0 -76497.481 0.0042431213 152161.32 15000 0 -76497.481 0 -76497.481 -0.12226864 152161.33 15075 0 -76497.481 0 -76497.481 0.14084833 152161.32 Loop time of 179.369 on 32 procs for 12578 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.2923632 -76497.4809885 -76497.4809885 Force two-norm initial, final = 333.494 0.0252323 Force max component initial, final = 315.571 0.0188705 Final line search alpha, max atom move = 3.03058e-05 5.71884e-07 Iterations, force evaluations = 12578 32410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.03 | 120.42 | 128.19 | 81.7 | 67.14 Neigh | 12.426 | 27.447 | 32.589 | 131.3 | 15.30 Comm | 12.027 | 23.286 | 52.811 | 302.7 | 12.98 Output | 0.012303 | 0.012536 | 0.013503 | 0.2 | 0.01 Modify | 0.05788 | 0.11648 | 0.16236 | 9.8 | 0.06 Other | | 8.083 | | | 4.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 15132 Dangerous builds = 13702 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15075 0 -76497.481 0 -76497.481 0.14084833 152161.32 15100 0 -76497.481 0 -76497.481 -0.0032445152 152161.33 15200 0 -76497.481 0 -76497.481 0.10711152 152161.32 15300 0 -76497.481 0 -76497.481 -0.00023413157 152161.33 15400 0 -76497.481 0 -76497.481 0.1535915 152161.32 15500 0 -76497.481 0 -76497.481 -0.069629944 152161.33 15600 0 -76497.481 0 -76497.481 0.0084771661 152161.33 15700 0 -76497.481 0 -76497.481 0.0067800659 152161.33 15800 0 -76497.481 0 -76497.481 -0.0060347692 152161.33 15900 0 -76497.481 0 -76497.481 -0.35744682 152161.35 16000 0 -76497.481 0 -76497.481 -0.0093341772 152161.33 16100 0 -76497.481 0 -76497.481 0.060143986 152161.33 16200 0 -76497.481 0 -76497.481 0.0037478655 152161.33 16300 0 -76497.481 0 -76497.481 -0.001540392 152161.33 16400 0 -76497.481 0 -76497.481 -0.008728167 152161.33 16500 0 -76497.481 0 -76497.481 -0.0077769232 152161.33 16600 0 -76497.481 0 -76497.481 -0.018728352 152161.33 16700 0 -76497.481 0 -76497.481 0.0078852196 152161.33 16800 0 -76497.481 0 -76497.481 -0.00076254612 152161.33 16900 0 -76497.481 0 -76497.481 -0.055912116 152161.33 17000 0 -76497.481 0 -76497.481 0.00020983596 152161.33 17100 0 -76497.481 0 -76497.481 0.12602752 152161.32 17200 0 -76497.481 0 -76497.481 -0.033454637 152161.33 17300 0 -76497.481 0 -76497.481 0.0015462824 152161.33 17400 0 -76497.481 0 -76497.481 -0.0061637731 152161.33 17500 0 -76497.481 0 -76497.481 -0.0036955889 152161.33 17600 0 -76497.481 0 -76497.481 0.024222159 152161.33 17700 0 -76497.481 0 -76497.481 -0.0065656147 152161.33 17800 0 -76497.481 0 -76497.481 0.0022508633 152161.33 17900 0 -76497.481 0 -76497.481 0.0058372081 152161.33 18000 0 -76497.481 0 -76497.481 0.16913082 152161.32 18100 0 -76497.481 0 -76497.481 0.061692832 152161.33 18200 0 -76497.481 0 -76497.481 -0.041815848 152161.33 18300 0 -76497.481 0 -76497.481 -0.0032063919 152161.33 18400 0 -76497.481 0 -76497.481 0.083822277 152161.33 18500 0 -76497.481 0 -76497.481 -0.013463444 152161.33 18600 0 -76497.481 0 -76497.481 -0.0049414529 152161.33 18700 0 -76497.481 0 -76497.481 0.00059632115 152161.33 18800 0 -76497.481 0 -76497.481 -0.0077156294 152161.33 18900 0 -76497.481 0 -76497.481 0.030282143 152161.33 19000 0 -76497.481 0 -76497.481 -0.096564812 152161.34 19100 0 -76497.481 0 -76497.481 -0.018874885 152161.33 19200 0 -76497.481 0 -76497.481 0.16895518 152161.32 19300 0 -76497.481 0 -76497.481 0.0057320624 152161.33 19400 0 -76497.481 0 -76497.481 -0.030086036 152161.33 19498 0 -76497.481 0 -76497.481 -0.016908974 152161.33 Loop time of 57.2741 on 32 procs for 4423 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.4809885 -76497.4809894 -76497.4809894 Force two-norm initial, final = 0.0252257 0.00759374 Force max component initial, final = 0.0188677 0.00729506 Final line search alpha, max atom move = 0.000234031 1.70727e-06 Iterations, force evaluations = 4423 11713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.989 | 42.409 | 46.156 | 71.6 | 74.05 Neigh | 1.8678 | 4.125 | 4.9004 | 50.9 | 7.20 Comm | 3.6617 | 7.7952 | 18.402 | 188.1 | 13.61 Output | 0.0043471 | 0.004452 | 0.0048349 | 0.1 | 0.01 Modify | 0.021236 | 0.041913 | 0.060042 | 6.6 | 0.07 Other | | 2.899 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 2274 Dangerous builds = 1518 print "GAMMA: $a $b ${ener}" GAMMA: 2 42 -76497.4809894023 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 43*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-43y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.62 0 -76375.62 -344.08203 100 0 -76449.775 0 -76449.775 -937.43724 200 0 -76470.698 0 -76470.698 -2598.7087 300 0 -76484.6 0 -76484.6 -3018.485 400 0 -76493.644 0 -76493.644 -3939.3415 500 0 -76497.024 0 -76497.024 -1420.1685 600 0 -76497.281 0 -76497.281 -349.81908 700 0 -76497.288 0 -76497.288 -293.02777 800 0 -76497.329 0 -76497.329 312.77835 900 0 -76497.331 0 -76497.331 342.82235 1000 0 -76497.334 0 -76497.334 508.66504 1100 0 -76497.336 0 -76497.336 589.57521 1200 0 -76497.336 0 -76497.336 618.10196 1300 0 -76497.336 0 -76497.336 626.56001 1400 0 -76497.336 0 -76497.336 640.44444 1500 0 -76497.336 0 -76497.336 659.9206 1600 0 -76497.336 0 -76497.336 674.6678 1700 0 -76497.336 0 -76497.336 683.61292 1800 0 -76497.336 0 -76497.336 716.43459 1900 0 -76497.336 0 -76497.336 720.78762 2000 0 -76497.336 0 -76497.336 721.81934 2100 0 -76497.336 0 -76497.336 722.4994 2200 0 -76497.336 0 -76497.336 723.00971 2300 0 -76497.336 0 -76497.336 723.55642 2400 0 -76497.336 0 -76497.336 723.83105 2500 0 -76497.336 0 -76497.336 726.64112 2600 0 -76497.336 0 -76497.336 726.37563 2700 0 -76497.336 0 -76497.336 726.2526 2800 0 -76497.336 0 -76497.336 726.03607 2900 0 -76497.336 0 -76497.336 725.942 3000 0 -76497.336 0 -76497.336 725.79357 3100 0 -76497.336 0 -76497.336 725.71397 3200 0 -76497.336 0 -76497.336 725.70184 3246 0 -76497.336 0 -76497.336 725.70709 Loop time of 50.1849 on 32 procs for 3246 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.6196891 -76497.3364434 -76497.3364434 Force two-norm initial, final = 30.9788 8.42575e-05 Force max component initial, final = 3.71591 1.16525e-05 Final line search alpha, max atom move = 1 1.16525e-05 Iterations, force evaluations = 3246 11489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.145 | 40.962 | 45.47 | 88.8 | 81.62 Neigh | 0.0041118 | 0.0091853 | 0.011033 | 2.4 | 0.02 Comm | 3.2832 | 7.4203 | 17.595 | 187.7 | 14.79 Output | 0.018277 | 0.019411 | 0.023785 | 0.9 | 0.04 Modify | 0.020234 | 0.032 | 0.0474 | 5.2 | 0.06 Other | | 1.742 | | | 3.47 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3001 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.1 ave 39762 max 17803 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090147 Ave neighs/atom = 126.174 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3246 0 -76497.336 0 -76497.336 725.70709 3247 0 -76497.336 0 -76497.336 725.70815 Loop time of 0.0257626 on 32 procs for 1 steps with 8640 atoms 52.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3364434 -76497.3364434 -76497.3364434 Force two-norm initial, final = 8.42575e-05 9.76855e-05 Force max component initial, final = 1.16525e-05 2.04182e-05 Final line search alpha, max atom move = 1 2.04182e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080299 | 0.011466 | 0.012708 | 1.5 | 44.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086308 | 0.0020181 | 0.0052121 | 3.4 | 7.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 1.0125e-05 | 1.9312e-05 | 0.1 | 0.04 Other | | 0.01227 | | | 47.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39764 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3247 0 -76497.336 0 -76497.336 725.70815 152119.73 3300 0 -76497.521 0 -76497.521 -6.7694084 152160.8 3400 0 -76497.522 0 -76497.522 -0.5294706 152160.51 3500 0 -76497.522 0 -76497.522 0.044397824 152160.5 3600 0 -76497.522 0 -76497.522 -0.62009529 152160.53 3700 0 -76497.522 0 -76497.522 -0.015008722 152160.5 3800 0 -76497.522 0 -76497.522 -0.46754317 152160.56 3900 0 -76497.522 0 -76497.522 -0.15343151 152160.62 4000 0 -76497.522 0 -76497.522 0.40587324 152160.61 4100 0 -76497.522 0 -76497.522 -0.085012828 152160.65 4200 0 -76497.522 0 -76497.522 0.22716921 152160.8 4300 0 -76497.522 0 -76497.522 -0.28380255 152160.79 4400 0 -76497.522 0 -76497.522 0.16545241 152160.81 4500 0 -76497.522 0 -76497.522 10.383278 152160.47 4600 0 -76497.522 0 -76497.522 0.14168079 152160.93 4700 0 -76497.522 0 -76497.522 0.08929452 152160.93 4800 0 -76497.522 0 -76497.522 -0.03050994 152160.94 4900 0 -76497.522 0 -76497.522 0.44352402 152160.91 5000 0 -76497.522 0 -76497.522 0.026100657 152160.96 5100 0 -76497.522 0 -76497.522 -0.16873387 152160.96 5200 0 -76497.523 0 -76497.523 0.86954377 152161.22 5300 0 -76497.523 0 -76497.523 -0.77504318 152161.24 5400 0 -76497.523 0 -76497.523 -0.56107756 152161.22 5500 0 -76497.523 0 -76497.523 0.011370591 152161.18 5600 0 -76497.523 0 -76497.523 -0.013134879 152161.18 5700 0 -76497.523 0 -76497.523 -0.065730493 152161.19 5800 0 -76497.523 0 -76497.523 -1.0735528 152161.24 5900 0 -76497.523 0 -76497.523 0.015823171 152161.17 6000 0 -76497.523 0 -76497.523 -0.011305218 152161.15 6100 0 -76497.523 0 -76497.523 -0.08734091 152161.15 6200 0 -76497.523 0 -76497.523 -0.0581004 152161.13 6300 0 -76497.523 0 -76497.523 0.015319084 152161.13 6400 0 -76497.523 0 -76497.523 -0.02086298 152161.13 6500 0 -76497.523 0 -76497.523 -0.021756885 152161.13 6600 0 -76497.523 0 -76497.523 0.16124709 152161.12 6700 0 -76497.523 0 -76497.523 -0.0041099167 152161.13 6754 0 -76497.523 0 -76497.523 0.063432219 152161.12 Loop time of 59.0627 on 32 procs for 3507 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3364434 -76497.5225683 -76497.5225683 Force two-norm initial, final = 331.431 0.0650985 Force max component initial, final = 313.691 0.0451865 Final line search alpha, max atom move = 1.15293e-05 5.2097e-07 Iterations, force evaluations = 3507 11667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 42.369 | 45.725 | 64.0 | 71.74 Neigh | 2.6431 | 5.8353 | 6.9349 | 60.5 | 9.88 Comm | 3.9344 | 7.9619 | 18.515 | 184.2 | 13.48 Output | 0.0034204 | 0.0034971 | 0.0037856 | 0.1 | 0.01 Modify | 0.02085 | 0.040315 | 0.05811 | 6.6 | 0.07 Other | | 2.852 | | | 4.83 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 3218 Dangerous builds = 2491 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6754 0 -76497.523 0 -76497.523 0.063432219 152161.12 6800 0 -76497.523 0 -76497.523 0.0086073055 152161.12 6900 0 -76497.523 0 -76497.523 -0.83710407 152161.17 7000 0 -76497.523 0 -76497.523 -0.010161613 152161.12 7100 0 -76497.523 0 -76497.523 -0.39515479 152161.14 7200 0 -76497.523 0 -76497.523 0.46936417 152161.09 7300 0 -76497.523 0 -76497.523 -0.50357234 152161.14 7400 0 -76497.523 0 -76497.523 -0.0069383726 152161.11 7500 0 -76497.523 0 -76497.523 -0.0022707367 152161.07 7600 0 -76497.523 0 -76497.523 0.15507172 152161.06 7700 0 -76497.523 0 -76497.523 -0.0088764043 152161.07 7800 0 -76497.523 0 -76497.523 0.020734386 152161.07 7900 0 -76497.523 0 -76497.523 -0.0035881358 152161.07 8000 0 -76497.523 0 -76497.523 -0.046881533 152161.07 8100 0 -76497.523 0 -76497.523 0.0040000073 152161.07 8200 0 -76497.523 0 -76497.523 -0.0051873284 152161.07 8300 0 -76497.523 0 -76497.523 0.25008175 152161.06 8400 0 -76497.523 0 -76497.523 -0.07567898 152161.16 8500 0 -76497.523 0 -76497.523 -0.061827815 152161.16 8600 0 -76497.523 0 -76497.523 0.10163205 152161.15 8700 0 -76497.523 0 -76497.523 -0.018854786 152161.15 8800 0 -76497.523 0 -76497.523 0.038238852 152161.15 8900 0 -76497.523 0 -76497.523 0.019008319 152161.15 9000 0 -76497.523 0 -76497.523 -0.018059605 152161.15 9100 0 -76497.523 0 -76497.523 0.016308939 152161.14 9200 0 -76497.523 0 -76497.523 -0.0073050002 152161.14 9300 0 -76497.523 0 -76497.523 -0.12039826 152161.15 9400 0 -76497.523 0 -76497.523 -0.0094381945 152161.14 9500 0 -76497.523 0 -76497.523 -0.00043625966 152161.14 9600 0 -76497.523 0 -76497.523 0.02631505 152161.14 9700 0 -76497.523 0 -76497.523 -0.054052137 152161.14 9800 0 -76497.523 0 -76497.523 -0.095780278 152161.14 9900 0 -76497.523 0 -76497.523 -0.0044406836 152161.13 10000 0 -76497.523 0 -76497.523 0.00062241243 152161.13 10100 0 -76497.523 0 -76497.523 0.044326334 152161.13 10200 0 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152161.1 24900 0 -76497.523 0 -76497.523 0.12277305 152161.1 25000 0 -76497.523 0 -76497.523 0.048545983 152161.1 25100 0 -76497.523 0 -76497.523 0.0090935082 152161.1 25200 0 -76497.523 0 -76497.523 -0.023117354 152161.1 25300 0 -76497.523 0 -76497.523 -0.24328979 152161.12 25400 0 -76497.523 0 -76497.523 -0.032392201 152161.1 25500 0 -76497.523 0 -76497.523 0.011095761 152161.1 25600 0 -76497.523 0 -76497.523 0.021557435 152161.1 25700 0 -76497.523 0 -76497.523 0.033890189 152161.1 25719 0 -76497.523 0 -76497.523 -0.0098334467 152161.1 Loop time of 246.962 on 32 procs for 18965 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5225683 -76497.5226002 -76497.5226002 Force two-norm initial, final = 0.0651215 0.00338612 Force max component initial, final = 0.0452313 0.00240886 Final line search alpha, max atom move = 0.000976562 2.35241e-06 Iterations, force evaluations = 18965 50626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.47 | 182.66 | 198.88 | 147.4 | 73.96 Neigh | 8.1559 | 18.012 | 21.412 | 106.4 | 7.29 Comm | 15.57 | 33.621 | 79.103 | 388.8 | 13.61 Output | 0.018744 | 0.019066 | 0.020432 | 0.2 | 0.01 Modify | 0.090103 | 0.20039 | 0.27733 | 14.2 | 0.08 Other | | 12.45 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39768 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 9928 Dangerous builds = 6576 print "GAMMA: $a $b ${ener}" GAMMA: 2 43 -76497.5226001906 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 44*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-44y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.636 0 -76375.636 -334.80939 100 0 -76451.196 0 -76451.196 -1087.4016 200 0 -76471.092 0 -76471.092 -2602.2295 300 0 -76478.897 0 -76478.897 -2174.7868 400 0 -76484.046 0 -76484.046 -2789.3574 500 0 -76488.145 0 -76488.145 -3203.4265 600 0 -76492.908 0 -76492.908 -3560.0485 700 0 -76494.651 0 -76494.651 -2931.7517 800 0 -76495.287 0 -76495.287 -2195.7633 900 0 -76495.713 0 -76495.713 -1628.2804 1000 0 -76496.007 0 -76496.007 -944.17157 1100 0 -76496.115 0 -76496.115 -515.00916 1200 0 -76496.151 0 -76496.151 -394.10922 1300 0 -76496.166 0 -76496.166 -312.67101 1400 0 -76496.175 0 -76496.175 -264.91846 1500 0 -76496.215 0 -76496.215 -13.225855 1600 0 -76496.223 0 -76496.223 37.552937 1700 0 -76496.245 0 -76496.245 251.62953 1800 0 -76496.262 0 -76496.262 365.27266 1900 0 -76496.272 0 -76496.272 395.06267 2000 0 -76496.278 0 -76496.278 419.16556 2100 0 -76496.286 0 -76496.286 449.49073 2200 0 -76496.288 0 -76496.288 466.73971 2300 0 -76496.291 0 -76496.291 501.92502 2400 0 -76496.317 0 -76496.317 630.16268 2500 0 -76496.32 0 -76496.32 653.61442 2600 0 -76496.324 0 -76496.324 671.94782 2700 0 -76496.325 0 -76496.325 694.77121 2800 0 -76496.326 0 -76496.326 733.1465 2900 0 -76496.327 0 -76496.327 758.50625 3000 0 -76496.328 0 -76496.328 849.59331 3100 0 -76496.345 0 -76496.345 947.0179 3200 0 -76496.347 0 -76496.347 941.10718 3300 0 -76496.347 0 -76496.347 938.83114 3400 0 -76496.347 0 -76496.347 934.56332 3500 0 -76496.347 0 -76496.347 934.49537 3600 0 -76496.347 0 -76496.347 934.60707 3700 0 -76496.347 0 -76496.347 934.63018 3800 0 -76496.347 0 -76496.347 935.61458 3900 0 -76496.347 0 -76496.347 935.72233 4000 0 -76496.347 0 -76496.347 936.08853 4100 0 -76496.347 0 -76496.347 936.11631 4200 0 -76496.347 0 -76496.347 936.13077 4300 0 -76496.347 0 -76496.347 936.15681 4400 0 -76496.347 0 -76496.347 936.18939 4500 0 -76496.347 0 -76496.347 936.2364 4600 0 -76496.347 0 -76496.347 936.27714 4700 0 -76496.347 0 -76496.347 936.28163 4759 0 -76496.347 0 -76496.347 936.29261 Loop time of 92.4101 on 32 procs for 4759 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.6363393 -76496.347101 -76496.347101 Force two-norm initial, final = 30.5009 9.28509e-05 Force max component initial, final = 3.71591 2.28081e-05 Final line search alpha, max atom move = 1 2.28081e-05 Iterations, force evaluations = 4759 21148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.874 | 75.544 | 84.549 | 121.4 | 81.75 Neigh | 0.007401 | 0.016522 | 0.019951 | 3.2 | 0.02 Comm | 5.5666 | 13.767 | 32.17 | 247.3 | 14.90 Output | 0.0044911 | 0.0047013 | 0.0049877 | 0.1 | 0.01 Modify | 0.037264 | 0.076968 | 0.10678 | 8.5 | 0.08 Other | | 3.001 | | | 3.25 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.12 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34074.4 ave 39755 max 17803 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090381 Ave neighs/atom = 126.202 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4759 0 -76496.347 0 -76496.347 936.29261 4762 0 -76496.347 0 -76496.347 936.29235 Loop time of 0.0434082 on 32 procs for 3 steps with 8640 atoms 63.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.347101 -76496.347101 -76496.347101 Force two-norm initial, final = 9.28509e-05 7.57489e-05 Force max component initial, final = 2.28081e-05 2.04232e-05 Final line search alpha, max atom move = 1 2.04232e-05 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018249 | 0.025506 | 0.028454 | 2.2 | 58.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001982 | 0.0046235 | 0.011041 | 4.7 | 10.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 1.7673e-05 | 3.0279e-05 | 0.1 | 0.04 Other | | 0.01326 | | | 30.55 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2582.88 ave 2934 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34084 ave 39766 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090687 Ave neighs/atom = 126.237 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4762 0 -76496.347 0 -76496.347 936.29235 152119.73 4800 0 -76496.479 0 -76496.479 8.2374342 152170.92 4900 0 -76496.479 0 -76496.479 -0.47099774 152171.35 5000 0 -76496.479 0 -76496.479 -0.2059442 152171.37 5100 0 -76496.48 0 -76496.48 -0.18164496 152171.39 5200 0 -76496.48 0 -76496.48 0.50123508 152171.4 5300 0 -76496.48 0 -76496.48 0.56916137 152171.39 5400 0 -76496.48 0 -76496.48 -0.17690247 152171.6 5500 0 -76496.48 0 -76496.48 -0.47025825 152171.63 5600 0 -76496.48 0 -76496.48 -0.049445292 152171.61 5700 0 -76496.48 0 -76496.48 0.061522238 152171.61 5800 0 -76496.48 0 -76496.48 0.03993768 152171.64 5900 0 -76496.48 0 -76496.48 -0.08532244 152171.65 6000 0 -76496.48 0 -76496.48 0.0022639826 152171.65 6021 0 -76496.48 0 -76496.48 0.01218164 152171.65 Loop time of 20.2255 on 32 procs for 1259 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.347101 -76496.4797806 -76496.4797806 Force two-norm initial, final = 295.495 0.0420032 Force max component initial, final = 294.211 0.0316701 Final line search alpha, max atom move = 2.49469e-05 7.90071e-07 Iterations, force evaluations = 1259 3980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.617 | 14.554 | 15.889 | 39.0 | 71.96 Neigh | 0.82617 | 1.8248 | 2.1645 | 33.9 | 9.02 Comm | 1.2972 | 2.7622 | 6.2023 | 103.5 | 13.66 Output | 0.0012665 | 0.0013001 | 0.0014167 | 0.1 | 0.01 Modify | 0.0061212 | 0.010325 | 0.015343 | 2.6 | 0.05 Other | | 1.073 | | | 5.31 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2582.88 ave 2934 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.3 ave 39766 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090667 Ave neighs/atom = 126.235 Neighbor list builds = 1006 Dangerous builds = 778 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6021 0 -76496.48 0 -76496.48 0.01218164 152171.65 6100 0 -76496.48 0 -76496.48 -0.1490515 152171.66 6200 0 -76496.48 0 -76496.48 -0.061839876 152171.66 6300 0 -76496.48 0 -76496.48 0.023727782 152171.67 6400 0 -76496.48 0 -76496.48 -0.2562965 152171.78 6500 0 -76496.48 0 -76496.48 0.0022787432 152171.79 6568 0 -76496.48 0 -76496.48 -0.44138855 152171.81 Loop time of 8.76617 on 32 procs for 547 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.4797806 -76496.4797865 -76496.4797865 Force two-norm initial, final = 0.0420141 0.0740014 Force max component initial, final = 0.0316637 0.0530974 Final line search alpha, max atom move = 8.27683e-06 4.39478e-07 Iterations, force evaluations = 547 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0203 | 6.5014 | 7.1434 | 28.8 | 74.16 Neigh | 0.25614 | 0.56588 | 0.67144 | 18.9 | 6.46 Comm | 0.54852 | 1.2102 | 2.7786 | 70.5 | 13.81 Output | 0.00047135 | 0.00049576 | 0.00054383 | 0.1 | 0.01 Modify | 0.0027857 | 0.0049084 | 0.0072117 | 2.1 | 0.06 Other | | 0.4833 | | | 5.51 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2582.88 ave 2934 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.3 ave 39766 max 17959 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090667 Ave neighs/atom = 126.235 Neighbor list builds = 312 Dangerous builds = 215 print "GAMMA: $a $b ${ener}" GAMMA: 2 44 -76496.4797864829 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 45*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-45y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.609 0 -76375.609 -368.80348 100 0 -76451.274 0 -76451.274 -1129.8723 200 0 -76471.08 0 -76471.08 -2611.4536 300 0 -76478.979 0 -76478.979 -2072.0227 400 0 -76483.744 0 -76483.744 -2384.2736 500 0 -76489.94 0 -76489.94 -3192.5367 600 0 -76493.554 0 -76493.554 -3533.3314 700 0 -76495.863 0 -76495.863 -2791.69 800 0 -76497.053 0 -76497.053 -1292.6178 900 0 -76497.237 0 -76497.237 -547.53749 1000 0 -76497.27 0 -76497.27 -320.30381 1100 0 -76497.28 0 -76497.28 -234.61974 1200 0 -76497.299 0 -76497.299 -103.91832 1300 0 -76497.314 0 -76497.314 94.568881 1400 0 -76497.317 0 -76497.317 142.96466 1500 0 -76497.33 0 -76497.33 642.64884 1600 0 -76497.331 0 -76497.331 683.63071 1700 0 -76497.331 0 -76497.331 688.88222 1800 0 -76497.331 0 -76497.331 692.26294 1900 0 -76497.331 0 -76497.331 696.75012 2000 0 -76497.331 0 -76497.331 699.22046 2100 0 -76497.331 0 -76497.331 711.91751 2200 0 -76497.331 0 -76497.331 719.17203 2300 0 -76497.331 0 -76497.331 719.16959 2400 0 -76497.331 0 -76497.331 719.00918 2500 0 -76497.331 0 -76497.331 718.98993 2600 0 -76497.331 0 -76497.331 718.98805 2700 0 -76497.331 0 -76497.331 718.98851 2800 0 -76497.331 0 -76497.331 718.94234 2900 0 -76497.331 0 -76497.331 718.93559 3000 0 -76497.331 0 -76497.331 718.91463 3100 0 -76497.331 0 -76497.331 718.95708 3200 0 -76497.331 0 -76497.331 718.92327 3300 0 -76497.331 0 -76497.331 718.92531 3400 0 -76497.331 0 -76497.331 718.93099 3500 0 -76497.331 0 -76497.331 718.94325 3600 0 -76497.331 0 -76497.331 718.92666 3700 0 -76497.331 0 -76497.331 718.92164 3800 0 -76497.331 0 -76497.331 718.92245 3900 0 -76497.331 0 -76497.331 718.92498 3903 0 -76497.331 0 -76497.331 718.92898 Loop time of 61.3835 on 32 procs for 3903 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.6094793 -76497.3309747 -76497.3309747 Force two-norm initial, final = 30.3993 9.9736e-05 Force max component initial, final = 3.71591 1.33941e-05 Final line search alpha, max atom move = 1 1.33941e-05 Iterations, force evaluations = 3903 14077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.224 | 50.275 | 55.768 | 96.9 | 81.90 Neigh | 0.0075982 | 0.016599 | 0.019704 | 3.2 | 0.03 Comm | 4.0261 | 8.9701 | 21.072 | 203.5 | 14.61 Output | 0.0038433 | 0.0039303 | 0.0042787 | 0.1 | 0.01 Modify | 0.024811 | 0.042855 | 0.065727 | 6.2 | 0.07 Other | | 2.075 | | | 3.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2594.12 ave 2940 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39737 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090439 Ave neighs/atom = 126.208 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3903 0 -76497.331 0 -76497.331 718.92898 3905 0 -76497.331 0 -76497.331 718.92684 Loop time of 0.0341847 on 32 procs for 2 steps with 8640 atoms 59.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3309747 -76497.3309747 -76497.3309747 Force two-norm initial, final = 9.9736e-05 4.60307e-05 Force max component initial, final = 1.33941e-05 6.19994e-06 Final line search alpha, max atom move = 1 6.19994e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013092 | 0.01837 | 0.020464 | 1.9 | 53.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013542 | 0.0032886 | 0.0081034 | 4.1 | 9.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.4313e-05 | 2.5034e-05 | 0.1 | 0.04 Other | | 0.01251 | | | 36.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39765 max 17943 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3905 0 -76497.331 0 -76497.331 718.92684 152119.73 4000 0 -76497.512 0 -76497.512 6.4707723 152159.93 4100 0 -76497.513 0 -76497.513 9.9784292 152159.81 4200 0 -76497.513 0 -76497.513 1.1558306 152160.15 4300 0 -76497.513 0 -76497.513 -0.41402258 152160.28 4400 0 -76497.513 0 -76497.513 0.67683549 152160.23 4500 0 -76497.513 0 -76497.513 1.0669714 152160.2 4600 0 -76497.513 0 -76497.513 2.152612 152160.15 4700 0 -76497.513 0 -76497.513 -0.23871058 152160.27 4800 0 -76497.513 0 -76497.513 -0.066368837 152160.41 4900 0 -76497.513 0 -76497.513 0.17151146 152160.4 5000 0 -76497.513 0 -76497.513 -0.31338861 152160.45 5100 0 -76497.513 0 -76497.513 0.077153181 152160.47 5200 0 -76497.513 0 -76497.513 -0.053668277 152160.49 5300 0 -76497.513 0 -76497.513 -0.041671892 152160.63 5400 0 -76497.513 0 -76497.513 -0.17468897 152160.64 5500 0 -76497.513 0 -76497.513 -0.22117891 152160.64 5600 0 -76497.513 0 -76497.513 0.13630255 152160.62 5700 0 -76497.513 0 -76497.513 -0.19904903 152160.64 5800 0 -76497.513 0 -76497.513 -0.0046145143 152160.63 5900 0 -76497.513 0 -76497.513 0.2163977 152160.62 6000 0 -76497.513 0 -76497.513 0.054957607 152160.63 6100 0 -76497.513 0 -76497.513 -0.0018526417 152160.63 6200 0 -76497.513 0 -76497.513 -0.011065801 152160.63 6300 0 -76497.513 0 -76497.513 -0.00069940341 152160.63 6400 0 -76497.513 0 -76497.513 -0.012435509 152160.63 6500 0 -76497.513 0 -76497.513 -0.3884328 152160.65 6600 0 -76497.513 0 -76497.513 0.023945156 152160.63 6700 0 -76497.513 0 -76497.513 -0.37657347 152160.65 6800 0 -76497.513 0 -76497.513 0.033955694 152160.63 6900 0 -76497.513 0 -76497.513 0.11045151 152160.63 7000 0 -76497.513 0 -76497.513 -0.081221573 152160.64 7100 0 -76497.513 0 -76497.513 0.05831817 152160.65 7200 0 -76497.513 0 -76497.513 0.049617774 152160.65 7300 0 -76497.513 0 -76497.513 -0.0067206609 152160.66 7400 0 -76497.513 0 -76497.513 -0.42839463 152160.68 7500 0 -76497.513 0 -76497.513 -0.038692512 152160.66 7600 0 -76497.513 0 -76497.513 -0.02685366 152160.66 7700 0 -76497.513 0 -76497.513 0.081629183 152160.65 7800 0 -76497.513 0 -76497.513 -0.008000967 152160.66 7900 0 -76497.513 0 -76497.513 -0.035002831 152160.66 8000 0 -76497.513 0 -76497.513 0.14551315 152160.65 8100 0 -76497.513 0 -76497.513 -0.10988361 152160.67 8200 0 -76497.513 0 -76497.513 0.033378078 152160.66 8300 0 -76497.513 0 -76497.513 0.0095832746 152160.66 8400 0 -76497.513 0 -76497.513 -0.007145832 152160.66 8500 0 -76497.513 0 -76497.513 0.042778158 152160.66 8600 0 -76497.513 0 -76497.513 -0.10574739 152160.67 8700 0 -76497.513 0 -76497.513 -0.019486744 152160.66 8800 0 -76497.513 0 -76497.513 0.0034597843 152160.66 8900 0 -76497.513 0 -76497.513 -0.002398181 152160.66 9000 0 -76497.513 0 -76497.513 -0.10982436 152160.67 9100 0 -76497.513 0 -76497.513 0.015153023 152160.66 9200 0 -76497.513 0 -76497.513 -0.050593838 152160.67 9300 0 -76497.513 0 -76497.513 0.1385087 152160.66 9400 0 -76497.513 0 -76497.513 0.037485047 152160.66 9500 0 -76497.513 0 -76497.513 0.0052035619 152160.66 9600 0 -76497.513 0 -76497.513 -0.054734299 152160.67 9700 0 -76497.513 0 -76497.513 0.015606366 152160.66 9800 0 -76497.513 0 -76497.513 0.01307206 152160.66 9900 0 -76497.513 0 -76497.513 -0.15792823 152160.67 10000 0 -76497.513 0 -76497.513 -0.0076806898 152160.66 10100 0 -76497.513 0 -76497.513 0.019414168 152160.66 10200 0 -76497.513 0 -76497.513 -0.030843368 152160.66 10300 0 -76497.513 0 -76497.513 0.011823026 152160.66 10400 0 -76497.513 0 -76497.513 0.049582617 152160.66 10500 0 -76497.513 0 -76497.513 -0.0017413129 152160.66 10600 0 -76497.513 0 -76497.513 -0.012504345 152160.66 10700 0 -76497.513 0 -76497.513 -0.20029388 152160.67 10800 0 -76497.513 0 -76497.513 -0.18527159 152160.67 10900 0 -76497.513 0 -76497.513 0.043858853 152160.66 11000 0 -76497.513 0 -76497.513 -0.10819071 152160.67 11069 0 -76497.513 0 -76497.513 -0.66425583 152160.7 Loop time of 105.871 on 32 procs for 7164 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3309747 -76497.5128171 -76497.5128171 Force two-norm initial, final = 327.768 0.110656 Force max component initial, final = 310.313 0.0721766 Final line search alpha, max atom move = 6.51572e-06 4.70282e-07 Iterations, force evaluations = 7164 21401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.07 | 77.679 | 84.748 | 93.1 | 73.37 Neigh | 3.9187 | 8.4831 | 9.9809 | 73.1 | 8.01 Comm | 6.9209 | 14.413 | 33.719 | 249.3 | 13.61 Output | 0.0068896 | 0.0071058 | 0.0076318 | 0.2 | 0.01 Modify | 0.036197 | 0.065454 | 0.097612 | 8.1 | 0.06 Other | | 5.223 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39768 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 4648 Dangerous builds = 3318 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11069 0 -76497.513 0 -76497.513 -0.66425583 152160.7 11100 0 -76497.513 0 -76497.513 0.19362911 152160.65 11200 0 -76497.513 0 -76497.513 -0.32988667 152160.68 11300 0 -76497.513 0 -76497.513 -0.011806586 152160.66 11400 0 -76497.513 0 -76497.513 -0.062541435 152160.66 11500 0 -76497.513 0 -76497.513 -0.15716629 152160.67 11600 0 -76497.513 0 -76497.513 0.010383149 152160.66 11700 0 -76497.513 0 -76497.513 -0.0015981839 152160.66 11800 0 -76497.513 0 -76497.513 0.052919265 152160.66 11900 0 -76497.513 0 -76497.513 -0.11243734 152160.67 12000 0 -76497.513 0 -76497.513 0.0027797741 152160.66 12100 0 -76497.513 0 -76497.513 0.065805656 152160.66 12200 0 -76497.513 0 -76497.513 -0.38562236 152160.68 12300 0 -76497.513 0 -76497.513 -0.096315503 152160.67 12400 0 -76497.513 0 -76497.513 0.0080744292 152160.66 12500 0 -76497.513 0 -76497.513 0.018586728 152160.65 12600 0 -76497.513 0 -76497.513 0.0098620276 152160.65 12700 0 -76497.513 0 -76497.513 0.0025476518 152160.65 12800 0 -76497.513 0 -76497.513 -0.0035640438 152160.66 12900 0 -76497.513 0 -76497.513 0.012249318 152160.65 13000 0 -76497.513 0 -76497.513 -0.043990568 152160.66 13100 0 -76497.513 0 -76497.513 0.0014239099 152160.66 13200 0 -76497.513 0 -76497.513 -0.16145556 152160.66 13300 0 -76497.513 0 -76497.513 -0.050057086 152160.66 13400 0 -76497.513 0 -76497.513 -0.056679815 152160.66 13500 0 -76497.513 0 -76497.513 0.0032158227 152160.66 13600 0 -76497.513 0 -76497.513 -0.17683521 152160.67 13700 0 -76497.513 0 -76497.513 0.049990566 152160.65 13800 0 -76497.513 0 -76497.513 -0.089858691 152160.66 13900 0 -76497.513 0 -76497.513 0.0043053259 152160.66 14000 0 -76497.513 0 -76497.513 -0.060327005 152160.66 14100 0 -76497.513 0 -76497.513 0.11300427 152160.65 14200 0 -76497.513 0 -76497.513 -0.0020546795 152160.66 14300 0 -76497.513 0 -76497.513 -0.037534768 152160.66 14400 0 -76497.513 0 -76497.513 0.011595432 152160.66 14500 0 -76497.513 0 -76497.513 -0.19232872 152160.67 14600 0 -76497.513 0 -76497.513 -0.031687645 152160.66 14700 0 -76497.513 0 -76497.513 -0.014504438 152160.66 14800 0 -76497.513 0 -76497.513 -0.011919533 152160.66 14900 0 -76497.513 0 -76497.513 0.10776431 152160.65 15000 0 -76497.513 0 -76497.513 0.051549481 152160.66 15100 0 -76497.513 0 -76497.513 -0.00028292279 152160.66 15200 0 -76497.513 0 -76497.513 0.0045652727 152160.66 15300 0 -76497.513 0 -76497.513 -0.0034500963 152160.66 15400 0 -76497.513 0 -76497.513 -0.077983269 152160.66 15463 0 -76497.513 0 -76497.513 -0.0254445 152160.66 Loop time of 58.8849 on 32 procs for 4394 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5128171 -76497.5128248 -76497.5128248 Force two-norm initial, final = 0.110647 0.00540595 Force max component initial, final = 0.0721662 0.00497031 Final line search alpha, max atom move = 0.00037938 1.88564e-06 Iterations, force evaluations = 4394 12081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.98 | 43.715 | 47.663 | 72.2 | 74.24 Neigh | 1.9088 | 4.1278 | 4.8473 | 50.9 | 7.01 Comm | 3.7671 | 8.0145 | 18.876 | 188.8 | 13.61 Output | 0.0042546 | 0.0043736 | 0.0047312 | 0.1 | 0.01 Modify | 0.021374 | 0.039593 | 0.05679 | 6.6 | 0.07 Other | | 2.984 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39768 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 2264 Dangerous builds = 1500 print "GAMMA: $a $b ${ener}" GAMMA: 2 45 -76497.5128248042 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 46*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-46y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.641 0 -76375.641 -326.16395 100 0 -76450.038 0 -76450.038 -960.07506 200 0 -76471.286 0 -76471.286 -2608.3743 300 0 -76480.737 0 -76480.737 -2472.9629 400 0 -76492.081 0 -76492.081 -3979.2051 500 0 -76495.211 0 -76495.211 -3338.5701 600 0 -76497.161 0 -76497.161 -1039.0461 700 0 -76497.234 0 -76497.234 -702.40173 800 0 -76497.254 0 -76497.254 -594.08357 900 0 -76497.279 0 -76497.279 -424.51653 1000 0 -76497.298 0 -76497.298 -263.06201 1100 0 -76497.339 0 -76497.339 373.4559 1200 0 -76497.343 0 -76497.343 540.56728 1300 0 -76497.343 0 -76497.343 572.01821 1400 0 -76497.344 0 -76497.344 618.5927 1500 0 -76497.344 0 -76497.344 630.46568 1600 0 -76497.344 0 -76497.344 651.88622 1700 0 -76497.344 0 -76497.344 709.64834 1800 0 -76497.344 0 -76497.344 725.52431 1900 0 -76497.344 0 -76497.344 725.40475 2000 0 -76497.344 0 -76497.344 724.07307 2100 0 -76497.344 0 -76497.344 724.06496 2200 0 -76497.344 0 -76497.344 724.11148 2300 0 -76497.344 0 -76497.344 724.0689 2400 0 -76497.344 0 -76497.344 724.25705 2500 0 -76497.344 0 -76497.344 724.07498 2591 0 -76497.344 0 -76497.344 724.12683 Loop time of 39.1945 on 32 procs for 2591 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.6411718 -76497.3441563 -76497.3441563 Force two-norm initial, final = 30.7233 9.00592e-05 Force max component initial, final = 3.71591 1.3395e-05 Final line search alpha, max atom move = 1 1.3395e-05 Iterations, force evaluations = 2591 9000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.053 | 32.141 | 35.639 | 77.3 | 82.00 Neigh | 0.0042214 | 0.0092084 | 0.011072 | 2.4 | 0.02 Comm | 2.5845 | 5.7892 | 13.555 | 162.3 | 14.77 Output | 0.0023992 | 0.0024968 | 0.0028112 | 0.2 | 0.01 Modify | 0.01601 | 0.036734 | 0.054885 | 6.2 | 0.09 Other | | 1.216 | | | 3.10 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2611.31 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.5 ave 39725 max 17787 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090065 Ave neighs/atom = 126.165 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2591 0 -76497.344 0 -76497.344 724.12683 2592 0 -76497.344 0 -76497.344 724.1237 Loop time of 0.0259821 on 32 procs for 1 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3441563 -76497.3441563 -76497.3441563 Force two-norm initial, final = 9.00592e-05 9.99265e-05 Force max component initial, final = 1.3395e-05 1.97146e-05 Final line search alpha, max atom move = 1 1.97146e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080459 | 0.011353 | 0.012672 | 1.5 | 43.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082827 | 0.0020349 | 0.005075 | 3.3 | 7.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.1211e-06 | 1.1921e-05 | 0.1 | 0.03 Other | | 0.01259 | | | 48.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2592 0 -76497.344 0 -76497.344 724.1237 152119.73 2600 0 -76497.525 0 -76497.525 111.3581 152153.89 2700 0 -76497.528 0 -76497.528 12.507464 152159.81 2800 0 -76497.528 0 -76497.528 0.060079155 152160.37 2900 0 -76497.529 0 -76497.529 -0.017720029 152160.42 3000 0 -76497.529 0 -76497.529 -0.16381641 152160.44 3100 0 -76497.529 0 -76497.529 -0.16866286 152160.4 3200 0 -76497.529 0 -76497.529 1.154819 152160.41 3300 0 -76497.529 0 -76497.529 0.48202335 152160.33 3400 0 -76497.529 0 -76497.529 -0.010609532 152160.53 3500 0 -76497.529 0 -76497.529 -5.2444918 152160.71 3600 0 -76497.529 0 -76497.529 0.18605923 152160.65 3700 0 -76497.529 0 -76497.529 -2.162445 152160.79 3800 0 -76497.529 0 -76497.529 -0.11278338 152160.88 3900 0 -76497.529 0 -76497.529 0.047245211 152160.8 4000 0 -76497.529 0 -76497.529 -0.011652588 152160.85 4100 0 -76497.529 0 -76497.529 0.062829633 152160.85 4200 0 -76497.529 0 -76497.529 -0.19627608 152160.86 4300 0 -76497.529 0 -76497.529 0.093702364 152160.86 4400 0 -76497.529 0 -76497.529 0.031158344 152160.88 4500 0 -76497.529 0 -76497.529 0.042603684 152160.88 4600 0 -76497.529 0 -76497.529 0.087718404 152160.88 4700 0 -76497.529 0 -76497.529 -0.12784381 152160.9 4800 0 -76497.529 0 -76497.529 -0.062753898 152160.9 4900 0 -76497.529 0 -76497.529 0.013179847 152160.9 5000 0 -76497.529 0 -76497.529 0.052410665 152160.9 5100 0 -76497.529 0 -76497.529 0.066871978 152160.9 5200 0 -76497.529 0 -76497.529 -0.015000337 152160.91 5300 0 -76497.529 0 -76497.529 0.38329856 152161.02 5400 0 -76497.529 0 -76497.529 -1.1792955 152161 5500 0 -76497.529 0 -76497.529 -0.25276636 152160.96 5600 0 -76497.529 0 -76497.529 -0.0028331293 152160.94 5700 0 -76497.529 0 -76497.529 -0.0025134592 152160.94 5800 0 -76497.529 0 -76497.529 -0.018407367 152160.94 5900 0 -76497.529 0 -76497.529 -0.22154029 152160.95 6000 0 -76497.529 0 -76497.529 0.002606168 152160.94 6100 0 -76497.529 0 -76497.529 -1.3899571 152161.06 6200 0 -76497.529 0 -76497.529 0.10991729 152161 6300 0 -76497.529 0 -76497.529 0.035477372 152161 6400 0 -76497.529 0 -76497.529 -0.078535056 152161 6500 0 -76497.529 0 -76497.529 0.0047707442 152160.99 6600 0 -76497.529 0 -76497.529 0.20087122 152160.99 6700 0 -76497.529 0 -76497.529 0.19515323 152160.98 6800 0 -76497.529 0 -76497.529 0.5775778 152160.96 6900 0 -76497.529 0 -76497.529 -0.084522883 152161 7000 0 -76497.529 0 -76497.529 -0.0035227285 152160.99 7100 0 -76497.529 0 -76497.529 0.070599987 152160.99 7200 0 -76497.529 0 -76497.529 0.056820995 152160.99 7300 0 -76497.529 0 -76497.529 1.5282189 152160.91 7400 0 -76497.529 0 -76497.529 0.026105339 152160.99 7500 0 -76497.529 0 -76497.529 0.15959903 152160.98 7600 0 -76497.529 0 -76497.529 0.023898028 152160.99 7700 0 -76497.529 0 -76497.529 0.069793935 152160.98 7800 0 -76497.529 0 -76497.529 0.064183526 152160.98 7900 0 -76497.529 0 -76497.529 0.14433921 152160.98 8000 0 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152161 32500 0 -76497.529 0 -76497.529 -0.0024006068 152161 32592 0 -76497.529 0 -76497.529 -0.074936619 152161 Loop time of 398.671 on 32 procs for 30000 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.3441563 -76497.5291377 -76497.5291377 Force two-norm initial, final = 330.445 0.0125206 Force max component initial, final = 312.798 0.00821588 Final line search alpha, max atom move = 1 0.00821588 Iterations, force evaluations = 30000 73740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.5 | 271.99 | 292.72 | 132.3 | 68.22 Neigh | 25.418 | 55.443 | 65.317 | 187.7 | 13.91 Comm | 26.453 | 52.348 | 118.79 | 452.3 | 13.13 Output | 0.028892 | 0.030081 | 0.032086 | 0.4 | 0.01 Modify | 0.13503 | 0.22617 | 0.32049 | 12.7 | 0.06 Other | | 18.63 | | | 4.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 30152 Dangerous builds = 26519 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32592 0 -76497.529 0 -76497.529 -0.074936619 152161 32600 0 -76497.529 0 -76497.529 0.034106579 152161 32700 0 -76497.529 0 -76497.529 -0.020767523 152161 32800 0 -76497.529 0 -76497.529 -0.020463366 152161 32900 0 -76497.529 0 -76497.529 -0.00047268296 152161 33000 0 -76497.529 0 -76497.529 -0.0079289479 152161 33100 0 -76497.529 0 -76497.529 0.02240705 152161 33200 0 -76497.529 0 -76497.529 -0.011204319 152161 33300 0 -76497.529 0 -76497.529 -0.00090590798 152161 33400 0 -76497.529 0 -76497.529 0.092813581 152160.99 33500 0 -76497.529 0 -76497.529 -0.13659789 152161.01 33600 0 -76497.529 0 -76497.529 -0.013846492 152161 33700 0 -76497.529 0 -76497.529 0.0015024367 152161 33800 0 -76497.529 0 -76497.529 -0.0096325285 152161 33900 0 -76497.529 0 -76497.529 0.052800713 152161 34000 0 -76497.529 0 -76497.529 0.0074589421 152161 34100 0 -76497.529 0 -76497.529 0.0073357877 152161 34200 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0.0014180842 152161 57100 0 -76497.529 0 -76497.529 -0.021938936 152161 57200 0 -76497.529 0 -76497.529 -0.012321143 152161 57300 0 -76497.529 0 -76497.529 0.0079538844 152161 57400 0 -76497.529 0 -76497.529 -0.20473073 152161.01 57500 0 -76497.529 0 -76497.529 -0.0052041618 152161 57600 0 -76497.529 0 -76497.529 -0.011607135 152161 57700 0 -76497.529 0 -76497.529 0.080680237 152160.99 57800 0 -76497.529 0 -76497.529 -0.01914319 152161 57900 0 -76497.529 0 -76497.529 -0.0028310096 152161 58000 0 -76497.529 0 -76497.529 -0.0049261562 152161 58100 0 -76497.529 0 -76497.529 0.00049088053 152161 58200 0 -76497.529 0 -76497.529 0.28258532 152160.98 58293 0 -76497.529 0 -76497.529 -0.00018417616 152161 Loop time of 311.627 on 32 procs for 25701 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5291377 -76497.5291392 -76497.5291392 Force two-norm initial, final = 0.0125193 9.24682e-05 Force max component initial, final = 0.00821469 2.14306e-05 Final line search alpha, max atom move = 1 2.14306e-05 Iterations, force evaluations = 25701 63991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.7 | 231.25 | 253.1 | 166.8 | 74.21 Neigh | 9.9221 | 21.521 | 25.138 | 116.3 | 6.91 Comm | 19.855 | 42.613 | 98.976 | 427.7 | 13.67 Output | 0.025229 | 0.025763 | 0.027713 | 0.2 | 0.01 Modify | 0.1178 | 0.20841 | 0.29472 | 12.6 | 0.07 Other | | 16.01 | | | 5.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 11766 Dangerous builds = 7609 print "GAMMA: $a $b ${ener}" GAMMA: 2 46 -76497.5291391803 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 47*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-47y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.537 0 -76375.537 -398.15843 100 0 -76449.825 0 -76449.825 -941.86295 200 0 -76472.984 0 -76472.984 -2535.1359 300 0 -76488.011 0 -76488.011 -3760.0255 400 0 -76494.726 0 -76494.726 -3424.3139 500 0 -76497.157 0 -76497.157 -839.57271 600 0 -76497.265 0 -76497.265 -274.53696 700 0 -76497.311 0 -76497.311 339.00465 800 0 -76497.313 0 -76497.313 425.27586 900 0 -76497.315 0 -76497.315 503.25259 1000 0 -76497.316 0 -76497.316 607.55298 1100 0 -76497.316 0 -76497.316 622.32009 1200 0 -76497.317 0 -76497.317 740.0773 1300 0 -76497.317 0 -76497.317 735.90333 1400 0 -76497.317 0 -76497.317 733.63056 1500 0 -76497.317 0 -76497.317 732.70017 1600 0 -76497.317 0 -76497.317 732.02922 1700 0 -76497.317 0 -76497.317 731.22866 1800 0 -76497.317 0 -76497.317 730.541 1900 0 -76497.317 0 -76497.317 730.04113 2000 0 -76497.317 0 -76497.317 729.63207 2100 0 -76497.317 0 -76497.317 728.30595 2200 0 -76497.317 0 -76497.317 728.03826 2300 0 -76497.317 0 -76497.317 727.93898 2400 0 -76497.317 0 -76497.317 727.78595 2500 0 -76497.317 0 -76497.317 727.74841 2600 0 -76497.317 0 -76497.317 727.72049 2700 0 -76497.317 0 -76497.317 727.71594 2800 0 -76497.317 0 -76497.317 727.71094 2900 0 -76497.317 0 -76497.317 727.70554 3000 0 -76497.317 0 -76497.317 727.69503 3100 0 -76497.317 0 -76497.317 727.68732 3200 0 -76497.317 0 -76497.317 727.68428 3287 0 -76497.317 0 -76497.317 727.68976 Loop time of 43.7077 on 32 procs for 3287 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.5369773 -76497.3165857 -76497.3165857 Force two-norm initial, final = 31.4061 9.52992e-05 Force max component initial, final = 3.71591 1.17304e-05 Final line search alpha, max atom move = 1 1.17304e-05 Iterations, force evaluations = 3287 10036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.664 | 35.88 | 39.797 | 82.1 | 82.09 Neigh | 0.00422 | 0.0092071 | 0.011089 | 2.4 | 0.02 Comm | 2.8592 | 6.4302 | 15.262 | 174.4 | 14.71 Output | 0.0031936 | 0.0032811 | 0.0035281 | 0.1 | 0.01 Modify | 0.01507 | 0.030999 | 0.047049 | 5.7 | 0.07 Other | | 1.354 | | | 3.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.5 ave 39711 max 17787 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090161 Ave neighs/atom = 126.176 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3287 0 -76497.317 0 -76497.317 727.68976 3289 0 -76497.317 0 -76497.317 727.68853 Loop time of 0.0342847 on 32 procs for 2 steps with 8640 atoms 59.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3165857 -76497.3165857 -76497.3165857 Force two-norm initial, final = 9.52992e-05 4.29583e-05 Force max component initial, final = 1.17304e-05 6.25986e-06 Final line search alpha, max atom move = 1 6.25986e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013165 | 0.018444 | 0.020445 | 1.9 | 53.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014651 | 0.0033078 | 0.0081162 | 4.1 | 9.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 1.4432e-05 | 2.3842e-05 | 0.1 | 0.04 Other | | 0.01252 | | | 36.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3289 0 -76497.317 0 -76497.317 727.68853 152119.73 3300 0 -76497.501 0 -76497.501 -2.5817854 152160.69 3400 0 -76497.503 0 -76497.503 -4.559015 152160.79 3500 0 -76497.503 0 -76497.503 -3.4474245 152160.87 3600 0 -76497.504 0 -76497.504 -0.31335166 152160.66 3700 0 -76497.504 0 -76497.504 0.013668049 152160.64 3800 0 -76497.504 0 -76497.504 6.457333 152160.19 3900 0 -76497.504 0 -76497.504 -0.21355589 152160.65 4000 0 -76497.504 0 -76497.504 -0.0065414235 152160.79 4100 0 -76497.504 0 -76497.504 2.5982852 152160.67 4200 0 -76497.504 0 -76497.504 -0.0062020256 152160.85 4300 0 -76497.504 0 -76497.504 0.60032762 152160.83 4400 0 -76497.504 0 -76497.504 -0.77031221 152160.91 4500 0 -76497.504 0 -76497.504 1.9347529 152160.77 4600 0 -76497.504 0 -76497.504 -0.0033629605 152160.9 4700 0 -76497.504 0 -76497.504 2.0815197 152160.92 4800 0 -76497.504 0 -76497.504 0.0082732325 152161.02 4900 0 -76497.504 0 -76497.504 -0.059318307 152161.03 5000 0 -76497.504 0 -76497.504 -0.59845746 152161.07 5100 0 -76497.504 0 -76497.504 0.18269386 152161.02 5200 0 -76497.504 0 -76497.504 -1.1375093 152161.27 5300 0 -76497.504 0 -76497.504 0.018165643 152161.19 5400 0 -76497.504 0 -76497.504 0.054835558 152161.19 5500 0 -76497.504 0 -76497.504 -0.52527139 152161.22 5600 0 -76497.504 0 -76497.504 0.02544043 152161.19 5700 0 -76497.504 0 -76497.504 0.7577359 152161.19 5800 0 -76497.504 0 -76497.504 -1.1548076 152161.27 5900 0 -76497.504 0 -76497.504 -0.00032845861 152161.23 6000 0 -76497.504 0 -76497.504 0.31021721 152161.21 6100 0 -76497.504 0 -76497.504 -0.020657118 152161.23 6200 0 -76497.504 0 -76497.504 0.45136907 152161.2 6300 0 -76497.504 0 -76497.504 0.020442996 152161.2 6400 0 -76497.504 0 -76497.504 -0.017199454 152161.21 6500 0 -76497.504 0 -76497.504 0.84443003 152161.16 6600 0 -76497.504 0 -76497.504 0.012349268 152161.21 6700 0 -76497.504 0 -76497.504 0.14052169 152161.21 6800 0 -76497.504 0 -76497.504 0.030353968 152161.22 6900 0 -76497.504 0 -76497.504 -0.00052604513 152161.22 7000 0 -76497.504 0 -76497.504 -0.09211245 152161.26 7100 0 -76497.504 0 -76497.504 0.030623177 152161.25 7200 0 -76497.504 0 -76497.504 -0.0012669984 152161.24 7300 0 -76497.504 0 -76497.504 0.0099519958 152161.24 7400 0 -76497.504 0 -76497.504 -0.00080615661 152161.24 7500 0 -76497.504 0 -76497.504 -0.069390647 152161.24 7600 0 -76497.504 0 -76497.504 0.0093209309 152161.23 7700 0 -76497.504 0 -76497.504 -0.0037244525 152161.23 7800 0 -76497.504 0 -76497.504 0.0012358529 152161.23 7900 0 -76497.504 0 -76497.504 -0.234033 152161.25 8000 0 -76497.504 0 -76497.504 0.097635015 152161.23 8100 0 -76497.504 0 -76497.504 -0.32580414 152161.25 8200 0 -76497.504 0 -76497.504 -0.054000445 152161.23 8300 0 -76497.504 0 -76497.504 0.053283592 152161.23 8400 0 -76497.504 0 -76497.504 0.0090243216 152161.23 8500 0 -76497.504 0 -76497.504 0.046268689 152161.23 8600 0 -76497.504 0 -76497.504 0.0062704025 152161.21 8700 0 -76497.504 0 -76497.504 -0.0041342231 152161.21 8800 0 -76497.504 0 -76497.504 0.028884216 152161.21 8900 0 -76497.504 0 -76497.504 0.018816303 152161.21 9000 0 -76497.504 0 -76497.504 -0.15036114 152161.23 9100 0 -76497.504 0 -76497.504 0.064832194 152161.22 9200 0 -76497.504 0 -76497.504 -0.15496265 152161.23 9300 0 -76497.504 0 -76497.504 -0.0016985429 152161.22 9400 0 -76497.504 0 -76497.504 0.0051325847 152161.22 9500 0 -76497.504 0 -76497.504 -0.0013491861 152161.23 9600 0 -76497.504 0 -76497.504 -0.066056984 152161.23 9700 0 -76497.504 0 -76497.504 -0.0050283232 152161.23 9800 0 -76497.504 0 -76497.504 -0.34794548 152161.25 9900 0 -76497.504 0 -76497.504 -0.0052085203 152161.23 10000 0 -76497.504 0 -76497.504 -0.0085348633 152161.23 10100 0 -76497.504 0 -76497.504 -0.030562435 152161.24 10200 0 -76497.504 0 -76497.504 0.20999806 152161.22 10300 0 -76497.504 0 -76497.504 -0.0030355393 152161.23 10400 0 -76497.504 0 -76497.504 -0.32653441 152161.25 10500 0 -76497.504 0 -76497.504 -0.027619304 152161.22 10600 0 -76497.504 0 -76497.504 0.2444067 152161.21 10700 0 -76497.504 0 -76497.504 -0.0032158463 152161.22 10800 0 -76497.504 0 -76497.504 -0.015466883 152161.22 10900 0 -76497.504 0 -76497.504 -0.00060770927 152161.23 11000 0 -76497.504 0 -76497.504 0.00062522656 152161.23 11100 0 -76497.504 0 -76497.504 0.001775298 152161.23 11200 0 -76497.504 0 -76497.504 -0.00027659254 152161.23 11300 0 -76497.504 0 -76497.504 0.057612747 152161.23 11400 0 -76497.504 0 -76497.504 0.0051956041 152161.23 11500 0 -76497.504 0 -76497.504 -0.0055279365 152161.23 11600 0 -76497.504 0 -76497.504 -0.01029945 152161.23 11700 0 -76497.504 0 -76497.504 0.006079265 152161.23 11800 0 -76497.504 0 -76497.504 -0.00027245346 152161.23 11900 0 -76497.504 0 -76497.504 0.15064483 152161.22 12000 0 -76497.504 0 -76497.504 0.054888518 152161.23 12100 0 -76497.504 0 -76497.504 -0.020684477 152161.23 12111 0 -76497.504 0 -76497.504 0.015633416 152161.23 Loop time of 131.921 on 32 procs for 8822 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3165857 -76497.5041377 -76497.5041377 Force two-norm initial, final = 332.601 0.00879394 Force max component initial, final = 314.755 0.00829448 Final line search alpha, max atom move = 0.000214916 1.78262e-06 Iterations, force evaluations = 8822 26315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.814 | 95.975 | 104.2 | 101.3 | 72.75 Neigh | 5.3051 | 11.5 | 13.438 | 84.9 | 8.72 Comm | 8.7961 | 17.888 | 41.994 | 279.5 | 13.56 Output | 0.0086143 | 0.0088777 | 0.0095806 | 0.2 | 0.01 Modify | 0.047771 | 0.10229 | 0.14119 | 9.8 | 0.08 Other | | 6.447 | | | 4.89 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 6288 Dangerous builds = 4561 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12111 0 -76497.504 0 -76497.504 0.015633416 152161.23 12200 0 -76497.504 0 -76497.504 0.0017310468 152161.23 12300 0 -76497.504 0 -76497.504 -0.0063290179 152161.23 12400 0 -76497.504 0 -76497.504 -0.0030237898 152161.23 12500 0 -76497.504 0 -76497.504 -0.16067792 152161.24 12600 0 -76497.504 0 -76497.504 -0.047218137 152161.23 12700 0 -76497.504 0 -76497.504 0.00055935984 152161.23 12800 0 -76497.504 0 -76497.504 -0.0087674606 152161.23 12900 0 -76497.504 0 -76497.504 0.089300782 152161.23 13000 0 -76497.504 0 -76497.504 0.00073948429 152161.23 13100 0 -76497.504 0 -76497.504 0.050567008 152161.23 13200 0 -76497.504 0 -76497.504 0.038973228 152161.23 13212 0 -76497.504 0 -76497.504 -0.019889565 152161.23 Loop time of 14.1126 on 32 procs for 1101 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5041377 -76497.5041379 -76497.5041379 Force two-norm initial, final = 0.00880152 0.00729766 Force max component initial, final = 0.00830274 0.00709176 Final line search alpha, max atom move = 0.000277714 1.96948e-06 Iterations, force evaluations = 1101 2883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.097 | 10.448 | 11.412 | 35.9 | 74.03 Neigh | 0.44019 | 0.95478 | 1.1151 | 24.5 | 6.77 Comm | 0.94054 | 1.9313 | 4.5355 | 92.2 | 13.68 Output | 0.0010562 | 0.0011009 | 0.0012105 | 0.1 | 0.01 Modify | 0.0046365 | 0.0073152 | 0.012031 | 2.3 | 0.05 Other | | 0.7704 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 522 Dangerous builds = 338 print "GAMMA: $a $b ${ener}" GAMMA: 2 47 -76497.5041379414 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 48*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-48y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76375.112 0 -76375.112 -499.27064 100 0 -76444.287 0 -76444.287 -542.7342 200 0 -76465.976 0 -76465.976 -2608.3964 300 0 -76484.007 0 -76484.007 -3179.3675 400 0 -76492.208 0 -76492.208 -4049.9986 500 0 -76496.106 0 -76496.106 -2240.3752 600 0 -76497.182 0 -76497.182 -298.80992 700 0 -76497.234 0 -76497.234 116.80394 800 0 -76497.237 0 -76497.237 175.48421 900 0 -76497.241 0 -76497.241 231.48369 1000 0 -76497.244 0 -76497.244 309.81309 1100 0 -76497.247 0 -76497.247 390.87312 1200 0 -76497.249 0 -76497.249 463.03293 1300 0 -76497.251 0 -76497.251 550.85691 1400 0 -76497.251 0 -76497.251 580.25588 1500 0 -76497.251 0 -76497.251 608.09988 1600 0 -76497.252 0 -76497.252 695.66353 1700 0 -76497.252 0 -76497.252 720.6544 1800 0 -76497.252 0 -76497.252 722.00661 1900 0 -76497.252 0 -76497.252 723.49761 2000 0 -76497.252 0 -76497.252 724.30348 2100 0 -76497.252 0 -76497.252 725.06368 2200 0 -76497.252 0 -76497.252 725.68073 2300 0 -76497.252 0 -76497.252 730.66632 2400 0 -76497.252 0 -76497.252 730.7911 2500 0 -76497.252 0 -76497.252 730.93483 2600 0 -76497.252 0 -76497.252 730.97565 2700 0 -76497.252 0 -76497.252 731.03881 2800 0 -76497.252 0 -76497.252 731.07748 2900 0 -76497.252 0 -76497.252 731.11743 3000 0 -76497.252 0 -76497.252 731.13033 3100 0 -76497.252 0 -76497.252 731.14217 3200 0 -76497.252 0 -76497.252 731.15462 3273 0 -76497.252 0 -76497.252 731.15333 Loop time of 50.2957 on 32 procs for 3273 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76375.1116407 -76497.2520052 -76497.2520052 Force two-norm initial, final = 32.4032 7.29582e-05 Force max component initial, final = 3.71591 1.81001e-05 Final line search alpha, max atom move = 1 1.81001e-05 Iterations, force evaluations = 3273 11528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.646 | 41.436 | 45.997 | 88.2 | 82.38 Neigh | 0.0042219 | 0.0092145 | 0.011103 | 2.4 | 0.02 Comm | 3.1085 | 7.3282 | 17.574 | 189.2 | 14.57 Output | 0.0030587 | 0.0031376 | 0.0033305 | 0.1 | 0.01 Modify | 0.020469 | 0.04174 | 0.060553 | 6.0 | 0.08 Other | | 1.477 | | | 2.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.2 ave 39697 max 17787 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090151 Ave neighs/atom = 126.175 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3273 0 -76497.252 0 -76497.252 731.15333 3274 0 -76497.252 0 -76497.252 731.15232 Loop time of 0.0268819 on 32 procs for 1 steps with 8640 atoms 52.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2520052 -76497.2520052 -76497.2520052 Force two-norm initial, final = 7.29582e-05 8.66424e-05 Force max component initial, final = 1.81001e-05 3.52614e-05 Final line search alpha, max atom move = 1 3.52614e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082331 | 0.011575 | 0.012886 | 1.5 | 43.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084782 | 0.0020496 | 0.0051317 | 3.3 | 7.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 8.3596e-06 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01325 | | | 49.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3274 0 -76497.252 0 -76497.252 731.15232 152119.73 3300 0 -76497.44 0 -76497.44 16.829038 152159.79 3400 0 -76497.441 0 -76497.441 6.0348345 152160.57 3500 0 -76497.441 0 -76497.441 0.52824865 152160.82 3600 0 -76497.441 0 -76497.441 0.15623367 152160.83 3700 0 -76497.441 0 -76497.441 2.1871925 152160.74 3800 0 -76497.441 0 -76497.441 -0.16903367 152160.87 3900 0 -76497.441 0 -76497.441 -0.13249715 152160.87 4000 0 -76497.441 0 -76497.441 -0.044940008 152160.87 4100 0 -76497.441 0 -76497.441 1.026653 152160.85 4200 0 -76497.441 0 -76497.441 -0.12814024 152160.93 4300 0 -76497.441 0 -76497.441 -0.33426067 152160.95 4400 0 -76497.441 0 -76497.441 0.71770781 152160.91 4500 0 -76497.441 0 -76497.441 -0.10186662 152160.96 4600 0 -76497.442 0 -76497.442 -0.52201452 152161.1 4700 0 -76497.442 0 -76497.442 -0.20011906 152161.07 4800 0 -76497.442 0 -76497.442 2.3386437 152160.97 4900 0 -76497.442 0 -76497.442 -0.085210715 152161.18 5000 0 -76497.442 0 -76497.442 0.28154507 152161.2 5100 0 -76497.442 0 -76497.442 0.87612993 152161.34 5200 0 -76497.442 0 -76497.442 -0.0029829731 152161.38 5300 0 -76497.442 0 -76497.442 -0.67060092 152161.41 5400 0 -76497.442 0 -76497.442 -0.0029814733 152161.39 5500 0 -76497.442 0 -76497.442 21.190726 152160.4 5600 0 -76497.442 0 -76497.442 0.072938754 152161.43 5700 0 -76497.442 0 -76497.442 -0.022123514 152161.43 5800 0 -76497.442 0 -76497.442 0.021757916 152161.42 5900 0 -76497.442 0 -76497.442 0.049542481 152161.42 6000 0 -76497.442 0 -76497.442 0.101089 152161.42 6100 0 -76497.442 0 -76497.442 0.16968568 152161.41 6200 0 -76497.442 0 -76497.442 0.11234711 152161.41 6300 0 -76497.442 0 -76497.442 -0.021367319 152161.42 6400 0 -76497.442 0 -76497.442 -0.91728637 152161.47 6500 0 -76497.442 0 -76497.442 0.045923089 152161.42 6600 0 -76497.442 0 -76497.442 -0.40660486 152161.44 6700 0 -76497.442 0 -76497.442 0.74915065 152161.38 6800 0 -76497.442 0 -76497.442 -0.16471226 152161.43 6900 0 -76497.442 0 -76497.442 -0.021655957 152161.43 7000 0 -76497.442 0 -76497.442 0.13943927 152161.42 7100 0 -76497.442 0 -76497.442 0.092591217 152161.42 7200 0 -76497.442 0 -76497.442 0.15002089 152161.42 7300 0 -76497.442 0 -76497.442 0.0923809 152161.42 7400 0 -76497.442 0 -76497.442 0.44578686 152161.4 7500 0 -76497.442 0 -76497.442 0.10980221 152161.42 7600 0 -76497.442 0 -76497.442 0.1083558 152161.42 7700 0 -76497.442 0 -76497.442 0.70921289 152161.39 7800 0 -76497.442 0 -76497.442 0.11833039 152161.42 7900 0 -76497.442 0 -76497.442 0.12478284 152161.42 8000 0 -76497.442 0 -76497.442 0.28578661 152161.41 8100 0 -76497.442 0 -76497.442 0.14323607 152161.42 8200 0 -76497.442 0 -76497.442 0.19687254 152161.42 8300 0 -76497.442 0 -76497.442 0.22894037 152161.42 8400 0 -76497.442 0 -76497.442 0.1238898 152161.42 8500 0 -76497.442 0 -76497.442 0.31117552 152161.41 8600 0 -76497.442 0 -76497.442 0.041638711 152161.43 8700 0 -76497.442 0 -76497.442 0.087742766 152161.43 8800 0 -76497.442 0 -76497.442 0.17245338 152161.42 8900 0 -76497.442 0 -76497.442 0.21318677 152161.42 9000 0 -76497.442 0 -76497.442 0.092622383 152161.43 9100 0 -76497.442 0 -76497.442 0.070452601 152161.43 9200 0 -76497.442 0 -76497.442 0.238539 152161.42 9300 0 -76497.442 0 -76497.442 0.70167411 152161.38 9400 0 -76497.442 0 -76497.442 0.054805133 152161.43 9500 0 -76497.442 0 -76497.442 -0.024520031 152161.43 9600 0 -76497.442 0 -76497.442 -0.099183271 152161.44 9700 0 -76497.442 0 -76497.442 -0.068841285 152161.44 9800 0 -76497.442 0 -76497.442 -0.2481516 152161.45 9900 0 -76497.442 0 -76497.442 -0.057453635 152161.44 10000 0 -76497.442 0 -76497.442 -0.11591194 152161.44 10100 0 -76497.442 0 -76497.442 -0.091145469 152161.44 10200 0 -76497.442 0 -76497.442 -0.12691148 152161.44 10300 0 -76497.442 0 -76497.442 -0.11696533 152161.44 10400 0 -76497.442 0 -76497.442 -0.06639867 152161.44 10500 0 -76497.442 0 -76497.442 -0.1158267 152161.44 10600 0 -76497.442 0 -76497.442 -0.085901186 152161.44 10700 0 -76497.442 0 -76497.442 -0.27981986 152161.45 10800 0 -76497.442 0 -76497.442 -0.12304601 152161.44 10900 0 -76497.442 0 -76497.442 -0.19362456 152161.44 11000 0 -76497.442 0 -76497.442 -0.21679144 152161.44 11100 0 -76497.442 0 -76497.442 -0.11766809 152161.44 11200 0 -76497.442 0 -76497.442 -0.10053614 152161.44 11300 0 -76497.442 0 -76497.442 -0.067897575 152161.44 11400 0 -76497.442 0 -76497.442 -0.12232818 152161.44 11500 0 -76497.442 0 -76497.442 -0.092734341 152161.44 11600 0 -76497.442 0 -76497.442 -0.30918325 152161.45 11700 0 -76497.442 0 -76497.442 -0.22764761 152161.45 11800 0 -76497.442 0 -76497.442 -0.12474996 152161.44 11900 0 -76497.442 0 -76497.442 -0.084598026 152161.44 12000 0 -76497.442 0 -76497.442 -0.2761067 152161.45 12100 0 -76497.442 0 -76497.442 -0.056415218 152161.44 12200 0 -76497.442 0 -76497.442 -0.083628168 152161.44 12300 0 -76497.442 0 -76497.442 -0.1313946 152161.44 12400 0 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-0.051118017 152161.44 14300 0 -76497.442 0 -76497.442 -0.091255317 152161.44 14400 0 -76497.442 0 -76497.442 -0.058740815 152161.44 14500 0 -76497.442 0 -76497.442 -0.10182296 152161.44 14600 0 -76497.442 0 -76497.442 -0.1890779 152161.45 14700 0 -76497.442 0 -76497.442 -0.075365026 152161.44 14800 0 -76497.442 0 -76497.442 -0.048286438 152161.44 14900 0 -76497.442 0 -76497.442 -0.079020441 152161.44 15000 0 -76497.442 0 -76497.442 -0.18591338 152161.45 15100 0 -76497.442 0 -76497.442 -0.051795573 152161.44 15200 0 -76497.442 0 -76497.442 -0.059940133 152161.44 15300 0 -76497.442 0 -76497.442 -0.13123655 152161.45 15400 0 -76497.442 0 -76497.442 0.69607206 152161.37 15500 0 -76497.442 0 -76497.442 0.85890624 152161.4 15600 0 -76497.442 0 -76497.442 0.35435041 152161.42 15700 0 -76497.442 0 -76497.442 0.043551052 152161.44 15800 0 -76497.442 0 -76497.442 0.011985208 152161.44 15900 0 -76497.442 0 -76497.442 0.051530879 152161.44 16000 0 -76497.442 0 -76497.442 0.10929405 152161.44 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0.66933506 152161.41 18000 0 -76497.442 0 -76497.442 0.095973764 152161.44 18100 0 -76497.442 0 -76497.442 0.034662624 152161.44 18200 0 -76497.442 0 -76497.442 0.066149331 152161.44 18300 0 -76497.442 0 -76497.442 0.1505811 152161.44 18400 0 -76497.442 0 -76497.442 0.080239429 152161.44 18500 0 -76497.442 0 -76497.442 0.037531096 152161.44 18600 0 -76497.442 0 -76497.442 0.11976931 152161.44 18700 0 -76497.442 0 -76497.442 0.050562932 152161.44 18800 0 -76497.442 0 -76497.442 0.041155994 152161.44 18900 0 -76497.442 0 -76497.442 0.034707102 152161.44 19000 0 -76497.442 0 -76497.442 0.08471132 152161.44 19100 0 -76497.442 0 -76497.442 0.058143107 152161.44 19200 0 -76497.442 0 -76497.442 0.092374414 152161.44 19300 0 -76497.442 0 -76497.442 0.050022975 152161.44 19400 0 -76497.442 0 -76497.442 0.024911756 152161.44 19500 0 -76497.442 0 -76497.442 0.089442896 152161.44 19600 0 -76497.442 0 -76497.442 0.057542222 152161.44 19700 0 -76497.442 0 -76497.442 0.075474251 152161.44 19800 0 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0.037811668 152161.45 25400 0 -76497.442 0 -76497.442 0.023987697 152161.45 25500 0 -76497.442 0 -76497.442 0.028855951 152161.45 25600 0 -76497.442 0 -76497.442 0.14821408 152161.44 25700 0 -76497.442 0 -76497.442 0.039991354 152161.45 25800 0 -76497.442 0 -76497.442 0.0099973896 152161.45 25900 0 -76497.442 0 -76497.442 0.056072222 152161.45 26000 0 -76497.442 0 -76497.442 0.17956329 152161.44 26100 0 -76497.442 0 -76497.442 0.038916675 152161.45 26200 0 -76497.442 0 -76497.442 0.026848524 152161.45 26300 0 -76497.442 0 -76497.442 0.078156452 152161.45 26400 0 -76497.442 0 -76497.442 0.051549398 152161.45 26500 0 -76497.442 0 -76497.442 0.046454574 152161.45 26600 0 -76497.442 0 -76497.442 0.04164912 152161.45 26700 0 -76497.442 0 -76497.442 0.018548716 152161.45 26800 0 -76497.442 0 -76497.442 0.019117301 152161.45 26900 0 -76497.442 0 -76497.442 0.03559851 152161.45 27000 0 -76497.442 0 -76497.442 0.01629658 152161.45 27100 0 -76497.442 0 -76497.442 0.012122613 152161.45 27200 0 -76497.442 0 -76497.442 0.017427936 152161.45 27300 0 -76497.442 0 -76497.442 0.014930504 152161.45 27400 0 -76497.442 0 -76497.442 0.0172926 152161.45 27500 0 -76497.442 0 -76497.442 0.027560237 152161.45 27600 0 -76497.442 0 -76497.442 0.16420987 152161.44 27700 0 -76497.442 0 -76497.442 0.012278269 152161.45 27800 0 -76497.442 0 -76497.442 0.035869944 152161.45 27900 0 -76497.442 0 -76497.442 0.087562381 152161.45 28000 0 -76497.442 0 -76497.442 0.014659093 152161.45 28100 0 -76497.442 0 -76497.442 0.020225271 152161.45 28200 0 -76497.442 0 -76497.442 0.023217206 152161.45 28300 0 -76497.442 0 -76497.442 0.022493711 152161.45 28400 0 -76497.442 0 -76497.442 0.020503147 152161.45 28500 0 -76497.442 0 -76497.442 0.012084862 152161.45 28600 0 -76497.442 0 -76497.442 0.019635029 152161.45 28700 0 -76497.442 0 -76497.442 0.071770681 152161.45 28800 0 -76497.442 0 -76497.442 0.018231856 152161.45 28900 0 -76497.442 0 -76497.442 0.034633586 152161.45 29000 0 -76497.442 0 -76497.442 0.02294063 152161.45 29100 0 -76497.442 0 -76497.442 0.097416825 152161.45 29200 0 -76497.442 0 -76497.442 -0.0025343628 152161.45 29300 0 -76497.442 0 -76497.442 0.096040392 152161.45 29400 0 -76497.442 0 -76497.442 0.20451146 152161.44 29500 0 -76497.442 0 -76497.442 -0.14592529 152161.46 29600 0 -76497.442 0 -76497.442 -0.13078152 152161.46 29700 0 -76497.442 0 -76497.442 -0.0031500255 152161.45 29800 0 -76497.442 0 -76497.442 0.10130109 152161.45 29900 0 -76497.442 0 -76497.442 0.12203159 152161.45 30000 0 -76497.442 0 -76497.442 -0.012608139 152161.45 30100 0 -76497.442 0 -76497.442 -0.039557288 152161.45 30200 0 -76497.442 0 -76497.442 0.038044147 152161.47 30300 0 -76497.442 0 -76497.442 0.27159229 152161.47 30400 0 -76497.442 0 -76497.442 -0.019131674 152161.46 30500 0 -76497.442 0 -76497.442 -0.086833982 152161.46 30600 0 -76497.442 0 -76497.442 0.0048290643 152161.45 30700 0 -76497.442 0 -76497.442 0.018838978 152161.45 30800 0 -76497.442 0 -76497.442 -0.16646635 152161.46 30900 0 -76497.442 0 -76497.442 -0.10569285 152161.46 31000 0 -76497.442 0 -76497.442 0.051572231 152161.45 31100 0 -76497.442 0 -76497.442 -0.0037459725 152161.46 31200 0 -76497.442 0 -76497.442 -0.023923313 152161.46 31300 0 -76497.442 0 -76497.442 0.0075074802 152161.46 31400 0 -76497.442 0 -76497.442 -0.0633482 152161.46 31500 0 -76497.442 0 -76497.442 0.07881806 152161.45 31600 0 -76497.442 0 -76497.442 -0.0005056877 152161.46 31700 0 -76497.442 0 -76497.442 0.070743336 152161.45 31800 0 -76497.442 0 -76497.442 0.021800349 152161.45 31900 0 -76497.442 0 -76497.442 -0.0064469144 152161.46 32000 0 -76497.442 0 -76497.442 0.0027651734 152161.46 32100 0 -76497.442 0 -76497.442 -0.048938757 152161.46 32200 0 -76497.442 0 -76497.442 0.005843318 152161.46 32300 0 -76497.442 0 -76497.442 0.0058893203 152161.46 32400 0 -76497.442 0 -76497.442 -0.17372166 152161.46 32500 0 -76497.442 0 -76497.442 0.0068724421 152161.46 32600 0 -76497.442 0 -76497.442 -0.0068805467 152161.46 32700 0 -76497.442 0 -76497.442 -0.31627879 152161.47 32800 0 -76497.442 0 -76497.442 0.020662273 152161.45 32900 0 -76497.442 0 -76497.442 -0.019662894 152161.46 33000 0 -76497.442 0 -76497.442 -0.2050311 152161.47 33100 0 -76497.442 0 -76497.442 0.0078527996 152161.46 33200 0 -76497.442 0 -76497.442 -0.014836673 152161.46 33274 0 -76497.442 0 -76497.442 -0.0042262202 152161.46 Loop time of 409.773 on 32 procs for 30000 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.2520052 -76497.4419011 -76497.4419011 Force two-norm initial, final = 334.55 0.00168614 Force max component initial, final = 316.542 0.00100606 Final line search alpha, max atom move = 1 0.00100606 Iterations, force evaluations = 30000 66786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.93 | 254.81 | 269.37 | 73.3 | 62.18 Neigh | 39.728 | 86.11 | 100.83 | 232.5 | 21.01 Comm | 28.347 | 51.373 | 113.15 | 422.1 | 12.54 Output | 0.02859 | 0.029781 | 0.032348 | 0.4 | 0.01 Modify | 0.10494 | 0.18814 | 0.2933 | 13.1 | 0.05 Other | | 17.26 | | | 4.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 47108 Dangerous builds = 45229 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33274 0 -76497.442 0 -76497.442 -0.0042262202 152161.46 33300 0 -76497.442 0 -76497.442 -0.021260378 152161.46 33400 0 -76497.442 0 -76497.442 0.0082915441 152161.46 33500 0 -76497.442 0 -76497.442 -0.012762946 152161.46 33600 0 -76497.442 0 -76497.442 -0.0010092213 152161.46 33700 0 -76497.442 0 -76497.442 -0.0094480461 152161.46 33800 0 -76497.442 0 -76497.442 -0.054843445 152161.46 33900 0 -76497.442 0 -76497.442 -0.011217009 152161.46 34000 0 -76497.442 0 -76497.442 -0.16513509 152161.46 34100 0 -76497.442 0 -76497.442 -0.0037040374 152161.46 34200 0 -76497.442 0 -76497.442 0.0072403042 152161.46 34300 0 -76497.442 0 -76497.442 -0.0051209346 152161.46 34400 0 -76497.442 0 -76497.442 -0.0058796179 152161.46 34500 0 -76497.442 0 -76497.442 -0.035312995 152161.46 34600 0 -76497.442 0 -76497.442 -0.022094407 152161.46 34700 0 -76497.442 0 -76497.442 0.099301437 152161.45 34800 0 -76497.442 0 -76497.442 0.0035053471 152161.46 34900 0 -76497.442 0 -76497.442 -0.031499204 152161.46 35000 0 -76497.442 0 -76497.442 0.022517184 152161.45 35100 0 -76497.442 0 -76497.442 0.0022903619 152161.46 35200 0 -76497.442 0 -76497.442 0.0038925225 152161.46 35300 0 -76497.442 0 -76497.442 0.0017135807 152161.46 35400 0 -76497.442 0 -76497.442 -0.021921958 152161.46 35500 0 -76497.442 0 -76497.442 -0.011180253 152161.46 35600 0 -76497.442 0 -76497.442 -0.00015856161 152161.46 35700 0 -76497.442 0 -76497.442 0.019147167 152161.46 35800 0 -76497.442 0 -76497.442 -0.0023545921 152161.46 35900 0 -76497.442 0 -76497.442 -0.0070752577 152161.46 36000 0 -76497.442 0 -76497.442 -0.0019671675 152161.46 36100 0 -76497.442 0 -76497.442 0.1260834 152161.45 36200 0 -76497.442 0 -76497.442 0.052770192 152161.45 36300 0 -76497.442 0 -76497.442 0.0099276008 152161.46 36400 0 -76497.442 0 -76497.442 -0.008604393 152161.46 36500 0 -76497.442 0 -76497.442 0.0082768266 152161.46 36600 0 -76497.442 0 -76497.442 -0.0069862396 152161.46 36700 0 -76497.442 0 -76497.442 -0.022002873 152161.46 36800 0 -76497.442 0 -76497.442 -0.00056308183 152161.46 36900 0 -76497.442 0 -76497.442 0.18163231 152161.45 37000 0 -76497.442 0 -76497.442 -0.00084739247 152161.46 37100 0 -76497.442 0 -76497.442 -0.13585933 152161.46 37200 0 -76497.442 0 -76497.442 0.012628609 152161.46 37300 0 -76497.442 0 -76497.442 0.040372661 152161.46 37400 0 -76497.442 0 -76497.442 -0.005415119 152161.46 37500 0 -76497.442 0 -76497.442 2.621896e-05 152161.46 37600 0 -76497.442 0 -76497.442 0.014257236 152161.46 37700 0 -76497.442 0 -76497.442 -0.031118608 152161.46 37800 0 -76497.442 0 -76497.442 -0.032460015 152161.46 37900 0 -76497.442 0 -76497.442 0.027913349 152161.46 38000 0 -76497.442 0 -76497.442 0.10173627 152161.45 38100 0 -76497.442 0 -76497.442 0.0032790083 152161.46 38200 0 -76497.442 0 -76497.442 0.083837052 152161.46 38300 0 -76497.442 0 -76497.442 0.058899436 152161.46 38400 0 -76497.442 0 -76497.442 0.00022099886 152161.46 38500 0 -76497.442 0 -76497.442 -0.044223619 152161.46 38600 0 -76497.442 0 -76497.442 -0.027362301 152161.46 38700 0 -76497.442 0 -76497.442 0.16634422 152161.45 38800 0 -76497.442 0 -76497.442 0.058226446 152161.46 38900 0 -76497.442 0 -76497.442 0.00022821781 152161.46 38966 0 -76497.442 0 -76497.442 -0.00013609601 152161.46 Loop time of 70.7598 on 32 procs for 5692 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4419011 -76497.4419057 -76497.4419057 Force two-norm initial, final = 0.00168604 9.82858e-05 Force max component initial, final = 0.00100591 2.28526e-05 Final line search alpha, max atom move = 1 2.28526e-05 Iterations, force evaluations = 5692 14385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.575 | 52.345 | 57.237 | 79.8 | 73.98 Neigh | 2.3171 | 5.0232 | 5.8648 | 56.2 | 7.10 Comm | 4.5605 | 9.7415 | 22.75 | 206.5 | 13.77 Output | 0.0056009 | 0.006148 | 0.0066173 | 0.3 | 0.01 Modify | 0.022066 | 0.039319 | 0.060696 | 6.0 | 0.06 Other | | 3.605 | | | 5.09 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 2748 Dangerous builds = 1803 print "GAMMA: $a $b ${ener}" GAMMA: 2 48 -76497.4419056634 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 49*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 4.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-49y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.701 0 -76374.701 -534.7322 100 0 -76442.364 0 -76442.364 -454.43477 200 0 -76464.301 0 -76464.301 -2671.7896 300 0 -76484.207 0 -76484.207 -3249.0896 400 0 -76491.686 0 -76491.686 -4022.6026 500 0 -76495.216 0 -76495.216 -2734.7124 600 0 -76497.027 0 -76497.027 -524.388 700 0 -76497.142 0 -76497.142 378.06734 800 0 -76497.145 0 -76497.145 448.89699 900 0 -76497.147 0 -76497.147 474.86724 1000 0 -76497.148 0 -76497.148 518.7149 1100 0 -76497.149 0 -76497.149 556.91237 1200 0 -76497.15 0 -76497.15 631.81262 1300 0 -76497.15 0 -76497.15 696.24244 1400 0 -76497.15 0 -76497.15 701.75488 1500 0 -76497.15 0 -76497.15 711.71382 1600 0 -76497.15 0 -76497.15 714.95913 1700 0 -76497.15 0 -76497.15 717.0851 1800 0 -76497.15 0 -76497.15 722.81597 1900 0 -76497.15 0 -76497.15 727.217 2000 0 -76497.15 0 -76497.15 729.51828 2100 0 -76497.15 0 -76497.15 730.88995 2200 0 -76497.15 0 -76497.15 731.66382 2300 0 -76497.15 0 -76497.15 732.49021 2400 0 -76497.151 0 -76497.151 732.97494 2500 0 -76497.151 0 -76497.151 733.38085 2600 0 -76497.151 0 -76497.151 733.99685 2700 0 -76497.151 0 -76497.151 734.28251 2800 0 -76497.151 0 -76497.151 734.44139 2900 0 -76497.151 0 -76497.151 734.5364 3000 0 -76497.151 0 -76497.151 734.52144 3100 0 -76497.151 0 -76497.151 734.52 3200 0 -76497.151 0 -76497.151 734.5271 3233 0 -76497.151 0 -76497.151 734.5276 Loop time of 39.194 on 32 procs for 3233 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.7006498 -76497.1505064 -76497.1505064 Force two-norm initial, final = 33.5102 9.20297e-05 Force max component initial, final = 3.71591 2.23992e-05 Final line search alpha, max atom move = 1 2.23992e-05 Iterations, force evaluations = 3233 8937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 32.083 | 35.66 | 78.1 | 81.86 Neigh | 0.0042145 | 0.009212 | 0.011084 | 2.4 | 0.02 Comm | 2.6277 | 5.8079 | 13.714 | 163.0 | 14.82 Output | 0.0030808 | 0.0031756 | 0.0034242 | 0.1 | 0.01 Modify | 0.013079 | 0.021294 | 0.034243 | 3.5 | 0.05 Other | | 1.269 | | | 3.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.2 ave 39733 max 17787 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090181 Ave neighs/atom = 126.178 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3233 0 -76497.151 0 -76497.151 734.5276 3234 0 -76497.151 0 -76497.151 734.52667 Loop time of 0.0259985 on 32 procs for 1 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.1505064 -76497.1505064 -76497.1505064 Force two-norm initial, final = 9.20297e-05 8.49656e-05 Force max component initial, final = 2.23992e-05 2.6163e-05 Final line search alpha, max atom move = 1 2.6163e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080619 | 0.011541 | 0.012903 | 1.6 | 44.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088358 | 0.0021312 | 0.0053358 | 3.4 | 8.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.0155e-05 | 2.1219e-05 | 0.1 | 0.04 Other | | 0.01232 | | | 47.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39744 max 17943 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3234 0 -76497.151 0 -76497.151 734.52667 152119.73 3300 0 -76497.341 0 -76497.341 -1.7494182 152160.73 3400 0 -76497.342 0 -76497.342 -5.2701048 152161.06 3500 0 -76497.342 0 -76497.342 3.5353191 152160.86 3600 0 -76497.342 0 -76497.342 0.1841995 152161.05 3700 0 -76497.342 0 -76497.342 0.042571686 152161.05 3800 0 -76497.342 0 -76497.342 -0.74397756 152161.15 3900 0 -76497.342 0 -76497.342 6.0586248 152160.74 4000 0 -76497.342 0 -76497.342 0.037504343 152161.07 4100 0 -76497.342 0 -76497.342 -0.30212261 152161.26 4200 0 -76497.342 0 -76497.342 -0.64939527 152161.26 4300 0 -76497.342 0 -76497.342 -0.016010142 152161.27 4400 0 -76497.342 0 -76497.342 -0.5408656 152161.34 4500 0 -76497.342 0 -76497.342 0.40341048 152161.32 4600 0 -76497.342 0 -76497.342 0.30413224 152161.32 4700 0 -76497.342 0 -76497.342 4.0985951 152161.21 4800 0 -76497.342 0 -76497.342 -0.091923473 152161.4 4900 0 -76497.342 0 -76497.342 0.4917513 152161.46 5000 0 -76497.342 0 -76497.342 0.030016937 152161.49 5100 0 -76497.342 0 -76497.342 -0.021797491 152161.5 5200 0 -76497.342 0 -76497.342 0.013044797 152161.5 5300 0 -76497.342 0 -76497.342 0.14432952 152161.49 5400 0 -76497.342 0 -76497.342 0.20020203 152161.5 5500 0 -76497.342 0 -76497.342 -0.010509551 152161.51 5600 0 -76497.342 0 -76497.342 -1.6946881 152161.6 5700 0 -76497.342 0 -76497.342 -0.090707854 152161.52 5800 0 -76497.342 0 -76497.342 0.0040838369 152161.51 5900 0 -76497.342 0 -76497.342 0.69973368 152161.49 6000 0 -76497.342 0 -76497.342 0.15588929 152161.54 6100 0 -76497.342 0 -76497.342 0.11889792 152161.55 6200 0 -76497.342 0 -76497.342 -0.1226312 152161.56 6300 0 -76497.342 0 -76497.342 -0.34826895 152161.59 6400 0 -76497.342 0 -76497.342 0.046480238 152161.57 6500 0 -76497.342 0 -76497.342 1.2553967 152161.53 6600 0 -76497.342 0 -76497.342 -0.011194168 152161.61 6700 0 -76497.342 0 -76497.342 -0.021985054 152161.62 6800 0 -76497.342 0 -76497.342 0.18560499 152161.62 6900 0 -76497.342 0 -76497.342 0.40540196 152161.6 7000 0 -76497.342 0 -76497.342 -0.015289913 152161.63 7100 0 -76497.342 0 -76497.342 -0.8846035 152161.66 7200 0 -76497.343 0 -76497.343 -0.033080122 152161.73 7300 0 -76497.343 0 -76497.343 0.01799004 152161.73 7400 0 -76497.343 0 -76497.343 -0.054185483 152161.73 7500 0 -76497.343 0 -76497.343 -0.42591715 152161.75 7600 0 -76497.343 0 -76497.343 0.0041799501 152161.73 7700 0 -76497.343 0 -76497.343 -0.027528391 152161.73 7800 0 -76497.343 0 -76497.343 -0.23034113 152161.74 7900 0 -76497.343 0 -76497.343 -0.1591668 152161.74 8000 0 -76497.343 0 -76497.343 0.20509278 152161.72 8100 0 -76497.343 0 -76497.343 0.008681041 152161.73 8200 0 -76497.343 0 -76497.343 -0.15813703 152161.73 8300 0 -76497.343 0 -76497.343 0.15243126 152161.72 8400 0 -76497.343 0 -76497.343 -0.028743666 152161.72 8500 0 -76497.343 0 -76497.343 0.0088843348 152161.72 8600 0 -76497.343 0 -76497.343 0.073088686 152161.71 8700 0 -76497.343 0 -76497.343 0.52456509 152161.68 8800 0 -76497.343 0 -76497.343 -0.33844451 152161.73 8900 0 -76497.343 0 -76497.343 -0.012250209 152161.71 9000 0 -76497.343 0 -76497.343 0.25388618 152161.7 9100 0 -76497.343 0 -76497.343 0.024589958 152161.71 9200 0 -76497.343 0 -76497.343 -0.25050561 152161.72 9300 0 -76497.343 0 -76497.343 -0.023544848 152161.71 9400 0 -76497.343 0 -76497.343 -0.13112893 152161.71 9500 0 -76497.343 0 -76497.343 0.0068469871 152161.69 9600 0 -76497.343 0 -76497.343 0.00099300547 152161.69 9700 0 -76497.343 0 -76497.343 0.0037639548 152161.68 9800 0 -76497.343 0 -76497.343 0.11226776 152161.68 9900 0 -76497.343 0 -76497.343 0.33871731 152161.67 10000 0 -76497.343 0 -76497.343 0.00097748944 152161.68 10100 0 -76497.343 0 -76497.343 0.07186518 152161.68 10200 0 -76497.343 0 -76497.343 -0.0091020102 152161.68 10300 0 -76497.343 0 -76497.343 -0.00086375034 152161.68 10400 0 -76497.343 0 -76497.343 -0.20640681 152161.69 10500 0 -76497.343 0 -76497.343 -0.014919105 152161.68 10600 0 -76497.343 0 -76497.343 -0.0082732725 152161.68 10700 0 -76497.343 0 -76497.343 -0.18687848 152161.69 10800 0 -76497.343 0 -76497.343 -0.013956075 152161.68 10900 0 -76497.343 0 -76497.343 -0.0027125165 152161.68 11000 0 -76497.343 0 -76497.343 0.0088145157 152161.68 11100 0 -76497.343 0 -76497.343 0.0088500279 152161.68 11200 0 -76497.343 0 -76497.343 0.080469498 152161.68 11300 0 -76497.343 0 -76497.343 -0.049724114 152161.68 11400 0 -76497.343 0 -76497.343 -0.013922564 152161.68 11500 0 -76497.343 0 -76497.343 -0.12780173 152161.69 11600 0 -76497.343 0 -76497.343 -0.039209546 152161.68 11700 0 -76497.343 0 -76497.343 -0.0094089851 152161.68 11800 0 -76497.343 0 -76497.343 -0.082112448 152161.68 11900 0 -76497.343 0 -76497.343 -0.0013534761 152161.68 12000 0 -76497.343 0 -76497.343 -0.11594888 152161.69 12100 0 -76497.343 0 -76497.343 -0.078172754 152161.68 12200 0 -76497.343 0 -76497.343 -0.015735907 152161.68 12300 0 -76497.343 0 -76497.343 0.091078541 152161.68 12400 0 -76497.343 0 -76497.343 0.34779756 152161.66 12500 0 -76497.343 0 -76497.343 0.053380991 152161.68 12600 0 -76497.343 0 -76497.343 0.0064075551 152161.68 12700 0 -76497.343 0 -76497.343 -0.0080339329 152161.68 12800 0 -76497.343 0 -76497.343 -0.03155537 152161.68 12900 0 -76497.343 0 -76497.343 0.07116209 152161.68 13000 0 -76497.343 0 -76497.343 -0.020024977 152161.68 13100 0 -76497.343 0 -76497.343 -0.032762031 152161.68 13200 0 -76497.343 0 -76497.343 -0.019142702 152161.68 13300 0 -76497.343 0 -76497.343 -0.031008141 152161.68 13400 0 -76497.343 0 -76497.343 0.043489349 152161.68 13500 0 -76497.343 0 -76497.343 0.01300065 152161.68 13600 0 -76497.343 0 -76497.343 0.071885803 152161.68 13700 0 -76497.343 0 -76497.343 0.044943751 152161.68 13800 0 -76497.343 0 -76497.343 0.015239244 152161.68 13900 0 -76497.343 0 -76497.343 0.024895777 152161.68 14000 0 -76497.343 0 -76497.343 -0.0095516288 152161.68 14100 0 -76497.343 0 -76497.343 0.1289929 152161.67 14200 0 -76497.343 0 -76497.343 0.11027758 152161.67 14300 0 -76497.343 0 -76497.343 0.55109702 152161.65 14400 0 -76497.343 0 -76497.343 -0.007679175 152161.68 14500 0 -76497.343 0 -76497.343 -0.0052867152 152161.68 14600 0 -76497.343 0 -76497.343 0.026347155 152161.68 14700 0 -76497.343 0 -76497.343 0.14972529 152161.67 14800 0 -76497.343 0 -76497.343 -0.0011028936 152161.68 14900 0 -76497.343 0 -76497.343 -0.15665551 152161.69 15000 0 -76497.343 0 -76497.343 0.047269056 152161.68 15100 0 -76497.343 0 -76497.343 -0.046980562 152161.68 15200 0 -76497.343 0 -76497.343 -0.1191115 152161.69 15300 0 -76497.343 0 -76497.343 0.14661469 152161.67 15400 0 -76497.343 0 -76497.343 0.054868937 152161.68 15500 0 -76497.343 0 -76497.343 0.081346631 152161.67 15600 0 -76497.343 0 -76497.343 -0.17903042 152161.69 15700 0 -76497.343 0 -76497.343 0.0982608 152161.67 15800 0 -76497.343 0 -76497.343 -0.025124061 152161.68 15900 0 -76497.343 0 -76497.343 -0.15130971 152161.69 16000 0 -76497.343 0 -76497.343 -0.050257089 152161.68 16100 0 -76497.343 0 -76497.343 -0.035257602 152161.68 16200 0 -76497.343 0 -76497.343 0.019243931 152161.68 16300 0 -76497.343 0 -76497.343 -0.0015323906 152161.68 16400 0 -76497.343 0 -76497.343 0.00039750463 152161.68 16500 0 -76497.343 0 -76497.343 0.061563442 152161.68 16600 0 -76497.343 0 -76497.343 0.012612178 152161.68 16700 0 -76497.343 0 -76497.343 -0.10634372 152161.69 16723 0 -76497.343 0 -76497.343 -0.028427107 152161.68 Loop time of 206.515 on 32 procs for 13489 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.1505064 -76497.3425207 -76497.3425207 Force two-norm initial, final = 336.3 0.0126959 Force max component initial, final = 318.165 0.0100216 Final line search alpha, max atom move = 0.00010382 1.04044e-06 Iterations, force evaluations = 13489 41647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.9 | 152.08 | 165.53 | 132.6 | 73.64 Neigh | 7.4876 | 16.237 | 18.972 | 101.0 | 7.86 Comm | 13.145 | 28.003 | 66.718 | 360.9 | 13.56 Output | 0.013313 | 0.013502 | 0.014609 | 0.2 | 0.01 Modify | 0.076277 | 0.12845 | 0.2064 | 11.7 | 0.06 Other | | 10.05 | | | 4.87 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 8880 Dangerous builds = 6372 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16723 0 -76497.343 0 -76497.343 -0.028427107 152161.68 16800 0 -76497.343 0 -76497.343 0.0036910564 152161.68 16900 0 -76497.343 0 -76497.343 -0.0076096962 152161.68 17000 0 -76497.343 0 -76497.343 0.038035277 152161.68 17100 0 -76497.343 0 -76497.343 -0.046119623 152161.68 17200 0 -76497.343 0 -76497.343 -0.17368783 152161.69 17300 0 -76497.343 0 -76497.343 0.011136579 152161.68 17400 0 -76497.343 0 -76497.343 -0.0016546459 152161.68 17441 0 -76497.343 0 -76497.343 0.037283152 152161.68 Loop time of 9.38428 on 32 procs for 718 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.3425207 -76497.3425209 -76497.3425209 Force two-norm initial, final = 0.0126942 0.0152314 Force max component initial, final = 0.0100157 0.011564 Final line search alpha, max atom move = 6.84943e-05 7.92064e-07 Iterations, force evaluations = 718 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4038 | 6.9746 | 7.6159 | 29.3 | 74.32 Neigh | 0.30674 | 0.66568 | 0.77736 | 20.5 | 7.09 Comm | 0.59318 | 1.2798 | 3.0346 | 77.0 | 13.64 Output | 0.00064278 | 0.00067359 | 0.00080752 | 0.1 | 0.01 Modify | 0.0035188 | 0.0080657 | 0.010789 | 2.8 | 0.09 Other | | 0.4555 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17942 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 364 Dangerous builds = 244 print "GAMMA: $a $b ${ener}" GAMMA: 2 49 -76497.3425209233 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 2*0.1 variable dely equal $b*0.1 variable dely equal 50*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.2 ${dely} 0 units box displace_atoms TOP move 0.2 5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-2x-50y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.116 0 -76374.116 -533.89584 100 0 -76439.746 0 -76439.746 -364.62326 200 0 -76462.551 0 -76462.551 -2654.5621 300 0 -76483.768 0 -76483.768 -3177.0698 400 0 -76491.617 0 -76491.617 -3867.3581 500 0 -76494.982 0 -76494.982 -2728.9889 600 0 -76496.746 0 -76496.746 -718.0103 700 0 -76497.004 0 -76497.004 414.52702 800 0 -76497.011 0 -76497.011 663.49334 900 0 -76497.012 0 -76497.012 735.07006 1000 0 -76497.012 0 -76497.012 744.98923 1100 0 -76497.012 0 -76497.012 740.339 1184 0 -76497.012 0 -76497.012 739.6882 Loop time of 8.88962 on 32 procs for 1184 steps with 8640 atoms 77.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.1163138 -76497.0116522 -76497.0116522 Force two-norm initial, final = 35.1272 9.52607e-05 Force max component initial, final = 3.71591 1.33672e-05 Final line search alpha, max atom move = 1 1.33672e-05 Iterations, force evaluations = 1184 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1371 | 7.1239 | 7.8952 | 36.6 | 80.14 Neigh | 0.0041265 | 0.0091939 | 0.011091 | 2.4 | 0.10 Comm | 0.62782 | 1.2996 | 2.9225 | 74.4 | 14.62 Output | 0.0010579 | 0.0010972 | 0.0011728 | 0.1 | 0.01 Modify | 0.0029809 | 0.005013 | 0.0073974 | 1.6 | 0.06 Other | | 0.4508 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.2 ave 39719 max 17981 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090117 Ave neighs/atom = 126.171 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1184 0 -76497.012 0 -76497.012 739.6882 1185 0 -76497.012 0 -76497.012 739.68759 Loop time of 0.0263644 on 32 procs for 1 steps with 8640 atoms 55.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0116522 -76497.0116522 -76497.0116522 Force two-norm initial, final = 9.52607e-05 5.79528e-05 Force max component initial, final = 1.33672e-05 9.63237e-06 Final line search alpha, max atom move = 1 9.63237e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081408 | 0.011429 | 0.01273 | 1.5 | 43.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084519 | 0.0020234 | 0.0050082 | 3.3 | 7.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 7.6145e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.0129 | | | 48.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1185 0 -76497.012 0 -76497.012 739.68759 152119.73 1200 0 -76497.203 0 -76497.203 169.75489 152152.5 1300 0 -76497.205 0 -76497.205 0.9215221 152160.73 1400 0 -76497.205 0 -76497.205 1.5169126 152160.74 1500 0 -76497.206 0 -76497.206 -1.0351364 152160.93 1600 0 -76497.206 0 -76497.206 0.62207949 152160.85 1700 0 -76497.206 0 -76497.206 -0.20267202 152160.91 1800 0 -76497.206 0 -76497.206 0.22420453 152160.9 1900 0 -76497.206 0 -76497.206 -1.7540265 152161.01 2000 0 -76497.206 0 -76497.206 -0.0041065242 152160.93 2100 0 -76497.206 0 -76497.206 0.011403705 152160.94 2200 0 -76497.206 0 -76497.206 -0.54136908 152160.97 2300 0 -76497.206 0 -76497.206 -10.410984 152161.45 2400 0 -76497.206 0 -76497.206 -0.21382685 152161.06 2500 0 -76497.206 0 -76497.206 0.15095556 152161.09 2600 0 -76497.206 0 -76497.206 -0.49913068 152161.12 2700 0 -76497.206 0 -76497.206 -0.027817116 152161.17 2800 0 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152161.4 10300 0 -76497.206 0 -76497.206 -0.1251001 152161.4 10400 0 -76497.206 0 -76497.206 0.012134688 152161.4 10500 0 -76497.206 0 -76497.206 0.0097019357 152161.4 10600 0 -76497.206 0 -76497.206 0.16408782 152161.39 10700 0 -76497.206 0 -76497.206 -0.049728293 152161.4 10800 0 -76497.206 0 -76497.206 -0.0018556136 152161.4 10900 0 -76497.206 0 -76497.206 -0.060425019 152161.4 11000 0 -76497.206 0 -76497.206 -0.0011689468 152161.4 11100 0 -76497.206 0 -76497.206 0.0069133096 152161.4 11200 0 -76497.206 0 -76497.206 0.033997078 152161.39 11300 0 -76497.206 0 -76497.206 0.0012303555 152161.4 11400 0 -76497.206 0 -76497.206 -0.21538232 152161.41 11500 0 -76497.206 0 -76497.206 0.024668612 152161.39 11600 0 -76497.206 0 -76497.206 -0.13168882 152161.4 11700 0 -76497.206 0 -76497.206 -0.0020441765 152161.4 11800 0 -76497.206 0 -76497.206 0.12742194 152161.39 11900 0 -76497.206 0 -76497.206 0.10450005 152161.39 12000 0 -76497.206 0 -76497.206 -0.0032773646 152161.4 12100 0 -76497.206 0 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152161.4 14000 0 -76497.206 0 -76497.206 0.0227497 152161.4 14100 0 -76497.206 0 -76497.206 0.18157672 152161.39 14200 0 -76497.206 0 -76497.206 -0.047244647 152161.4 14300 0 -76497.206 0 -76497.206 -0.63640998 152161.43 14400 0 -76497.206 0 -76497.206 -0.046391376 152161.4 14500 0 -76497.206 0 -76497.206 0.0060436651 152161.4 14600 0 -76497.206 0 -76497.206 -0.0018080183 152161.4 14700 0 -76497.206 0 -76497.206 -0.00015466459 152161.4 14800 0 -76497.206 0 -76497.206 0.001446828 152161.4 14900 0 -76497.206 0 -76497.206 -0.11643628 152161.4 15000 0 -76497.206 0 -76497.206 -0.0063653262 152161.4 15100 0 -76497.206 0 -76497.206 0.0050453824 152161.4 15200 0 -76497.206 0 -76497.206 -0.0028645313 152161.4 15300 0 -76497.206 0 -76497.206 -0.010420232 152161.4 15400 0 -76497.206 0 -76497.206 -2.8665148e-05 152161.4 15500 0 -76497.206 0 -76497.206 -0.0050812877 152161.4 15600 0 -76497.206 0 -76497.206 -0.34286729 152161.41 15700 0 -76497.206 0 -76497.206 -0.080433948 152161.4 15800 0 -76497.206 0 -76497.206 -4.153064e-05 152161.4 15900 0 -76497.206 0 -76497.206 -0.00099805636 152161.4 16000 0 -76497.206 0 -76497.206 -0.0012587912 152161.4 16100 0 -76497.206 0 -76497.206 0.1298811 152161.39 16200 0 -76497.206 0 -76497.206 0.033005549 152161.39 16300 0 -76497.206 0 -76497.206 -0.032317298 152161.4 16400 0 -76497.206 0 -76497.206 0.0007317575 152161.4 16500 0 -76497.206 0 -76497.206 0.016582882 152161.4 16600 0 -76497.206 0 -76497.206 -0.0010901272 152161.4 16700 0 -76497.206 0 -76497.206 -0.1170749 152161.4 16800 0 -76497.206 0 -76497.206 -0.0091866444 152161.4 16900 0 -76497.206 0 -76497.206 -0.007193847 152161.4 17000 0 -76497.206 0 -76497.206 -0.010148016 152161.4 17100 0 -76497.206 0 -76497.206 -0.011412125 152161.4 17200 0 -76497.206 0 -76497.206 0.0018741332 152161.4 17300 0 -76497.206 0 -76497.206 -0.006841331 152161.4 17400 0 -76497.206 0 -76497.206 -0.0039663135 152161.4 17500 0 -76497.206 0 -76497.206 0.075008298 152161.39 17600 0 -76497.206 0 -76497.206 -0.0018552404 152161.4 17700 0 -76497.206 0 -76497.206 0.0089481306 152161.4 17800 0 -76497.206 0 -76497.206 -0.005089612 152161.4 17900 0 -76497.206 0 -76497.206 0.13431365 152161.39 18000 0 -76497.206 0 -76497.206 0.0025781713 152161.4 18100 0 -76497.206 0 -76497.206 0.0022713435 152161.4 18200 0 -76497.206 0 -76497.206 0.0068940131 152161.4 18300 0 -76497.206 0 -76497.206 0.04131897 152161.39 18400 0 -76497.206 0 -76497.206 -0.00323994 152161.4 18500 0 -76497.206 0 -76497.206 -0.0006946159 152161.4 18600 0 -76497.206 0 -76497.206 -0.0049864121 152161.4 18700 0 -76497.206 0 -76497.206 -0.0032806687 152161.4 18800 0 -76497.206 0 -76497.206 0.1957983 152161.39 18900 0 -76497.206 0 -76497.206 -0.12637973 152161.4 19000 0 -76497.206 0 -76497.206 0.11731721 152161.39 19100 0 -76497.206 0 -76497.206 -0.0087967624 152161.4 19200 0 -76497.206 0 -76497.206 -0.024707007 152161.4 19300 0 -76497.206 0 -76497.206 -0.0064851371 152161.4 19400 0 -76497.206 0 -76497.206 -0.11881612 152161.4 19500 0 -76497.206 0 -76497.206 0.027346654 152161.39 19600 0 -76497.206 0 -76497.206 0.015713843 152161.4 19700 0 -76497.206 0 -76497.206 -0.1939345 152161.41 19800 0 -76497.206 0 -76497.206 -0.19418271 152161.41 19900 0 -76497.206 0 -76497.206 -0.0019110338 152161.4 20000 0 -76497.206 0 -76497.206 0.011195547 152161.4 20100 0 -76497.206 0 -76497.206 -0.071429724 152161.4 20200 0 -76497.206 0 -76497.206 0.0054577489 152161.4 20300 0 -76497.206 0 -76497.206 -0.15530361 152161.4 20383 0 -76497.206 0 -76497.206 1.0461707e-05 152161.39 Loop time of 257.465 on 32 procs for 19198 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0116522 -76497.2060929 -76497.2060929 Force two-norm initial, final = 338.037 8.13348e-05 Force max component initial, final = 319.915 1.37681e-05 Final line search alpha, max atom move = 1 1.37681e-05 Iterations, force evaluations = 19198 52160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.64 | 190.56 | 207.7 | 150.0 | 74.01 Neigh | 8.6513 | 19.162 | 22.403 | 109.7 | 7.44 Comm | 16.363 | 34.805 | 81.1 | 399.3 | 13.52 Output | 0.018216 | 0.018929 | 0.02018 | 0.3 | 0.01 Modify | 0.096185 | 0.17058 | 0.25641 | 12.3 | 0.07 Other | | 12.75 | | | 4.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 10491 Dangerous builds = 7239 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20383 0 -76497.206 0 -76497.206 1.0461707e-05 152161.39 20398 0 -76497.206 0 -76497.206 1.1657358e-07 152161.39 Loop time of 0.154699 on 32 procs for 15 steps with 8640 atoms 75.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2060929 -76497.2060929 -76497.2060929 Force two-norm initial, final = 8.13344e-05 4.40462e-05 Force max component initial, final = 1.3766e-05 1.30211e-05 Final line search alpha, max atom move = 1 1.30211e-05 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083523 | 0.11236 | 0.12364 | 4.3 | 72.63 Neigh | 0.001653 | 0.0036618 | 0.0042779 | 1.5 | 2.37 Comm | 0.0087852 | 0.019828 | 0.047684 | 10.1 | 12.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 9.9339e-05 | 0.00014472 | 0.3 | 0.06 Other | | 0.01875 | | | 12.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2584.62 ave 2939 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18132 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 2 Dangerous builds = 1 print "GAMMA: $a $b ${ener}" GAMMA: 2 50 -76497.2060928566 undump OUT1 next b jump in.gamma-surf loopb next a jump in.gamma-surf loopa variable a loop 0 50 label loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 0*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-0y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.289 0 -76374.289 -311.87891 100 0 -76457.352 0 -76457.352 -1568.5332 200 0 -76476.594 0 -76476.594 -2487.0194 300 0 -76480.451 0 -76480.451 -2189.8238 400 0 -76486.478 0 -76486.478 -2965.1321 500 0 -76490.223 0 -76490.223 -3265.8881 600 0 -76494.596 0 -76494.596 -3638.6752 700 0 -76497.36 0 -76497.36 -1839.6879 800 0 -76497.643 0 -76497.643 -1167.3343 900 0 -76497.691 0 -76497.691 -974.54479 1000 0 -76497.728 0 -76497.728 -795.43085 1100 0 -76497.828 0 -76497.828 17.27179 1200 0 -76497.836 0 -76497.836 152.86546 1300 0 -76497.839 0 -76497.839 184.83412 1400 0 -76497.85 0 -76497.85 622.39906 1500 0 -76497.85 0 -76497.85 636.61768 1600 0 -76497.85 0 -76497.85 676.70901 1700 0 -76497.851 0 -76497.851 705.85292 1800 0 -76497.851 0 -76497.851 707.53876 1900 0 -76497.851 0 -76497.851 709.38772 2000 0 -76497.851 0 -76497.851 711.36655 2100 0 -76497.851 0 -76497.851 713.68028 2200 0 -76497.851 0 -76497.851 714.66246 2300 0 -76497.851 0 -76497.851 716.68494 2400 0 -76497.851 0 -76497.851 717.77191 2500 0 -76497.851 0 -76497.851 718.26775 2600 0 -76497.851 0 -76497.851 719.10392 2700 0 -76497.851 0 -76497.851 719.43034 2800 0 -76497.851 0 -76497.851 720.61908 2900 0 -76497.851 0 -76497.851 721.42359 3000 0 -76497.851 0 -76497.851 721.94517 3100 0 -76497.851 0 -76497.851 722.30609 3200 0 -76497.851 0 -76497.851 722.7687 3300 0 -76497.851 0 -76497.851 723.19737 3400 0 -76497.851 0 -76497.851 723.73532 3500 0 -76497.851 0 -76497.851 723.97476 3600 0 -76497.851 0 -76497.851 724.02418 3700 0 -76497.851 0 -76497.851 724.03957 3800 0 -76497.851 0 -76497.851 724.08462 3900 0 -76497.851 0 -76497.851 724.10319 4000 0 -76497.851 0 -76497.851 724.11111 4100 0 -76497.851 0 -76497.851 724.1311 4133 0 -76497.851 0 -76497.851 724.11958 Loop time of 66.0063 on 32 procs for 4133 steps with 8640 atoms 77.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.2885271 -76497.8506167 -76497.8506167 Force two-norm initial, final = 32.3375 9.76384e-05 Force max component initial, final = 3.71591 1.63372e-05 Final line search alpha, max atom move = 1 1.63372e-05 Iterations, force evaluations = 4133 14697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.492 | 53.147 | 60.375 | 99.6 | 80.52 Neigh | 0.0071809 | 0.016685 | 0.020833 | 3.3 | 0.03 Comm | 4.087 | 10.229 | 22.858 | 185.7 | 15.50 Output | 0.0038717 | 0.0040434 | 0.0042257 | 0.1 | 0.01 Modify | 0.021646 | 0.032057 | 0.05419 | 5.0 | 0.05 Other | | 2.577 | | | 3.90 Nlocal: 270 ave 311 max 161 min Histogram: 4 0 2 2 0 0 0 0 6 18 Nghost: 2598.75 ave 2955 max 1601 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34072.4 ave 39991 max 17043 min Histogram: 2 4 0 2 0 0 0 0 5 19 Total # of neighbors = 1090318 Ave neighs/atom = 126.194 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4133 0 -76497.851 0 -76497.851 724.11958 4134 0 -76497.851 0 -76497.851 724.11898 Loop time of 0.0256093 on 32 procs for 1 steps with 8640 atoms 59.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8506167 -76497.8506167 -76497.8506167 Force two-norm initial, final = 9.76384e-05 8.77961e-05 Force max component initial, final = 1.63372e-05 1.61514e-05 Final line search alpha, max atom move = 1 1.61514e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0078609 | 0.011356 | 0.012608 | 1.5 | 44.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008657 | 0.0020454 | 0.0052223 | 3.4 | 7.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 7.987e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.0122 | | | 47.64 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.2 ave 39748 max 17032 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090566 Ave neighs/atom = 126.223 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4134 0 -76497.851 0 -76497.851 724.11898 152119.73 4200 0 -76498.032 0 -76498.032 -0.80608902 152160.44 4300 0 -76498.033 0 -76498.033 3.4051297 152160.42 4400 0 -76498.033 0 -76498.033 -0.5280835 152160.5 4500 0 -76498.033 0 -76498.033 0.071923146 152160.5 4600 0 -76498.033 0 -76498.033 1.0945327 152160.43 4700 0 -76498.033 0 -76498.033 1.0329655 152160.47 4800 0 -76498.033 0 -76498.033 -0.016376712 152160.53 4900 0 -76498.033 0 -76498.033 -0.092925925 152160.59 5000 0 -76498.033 0 -76498.033 -0.02707638 152160.58 5100 0 -76498.033 0 -76498.033 0.11108937 152160.67 5200 0 -76498.033 0 -76498.033 -0.56443032 152160.72 5300 0 -76498.033 0 -76498.033 -0.5733393 152160.74 5400 0 -76498.033 0 -76498.033 -0.013342856 152160.72 5500 0 -76498.033 0 -76498.033 1.321908 152160.65 5600 0 -76498.033 0 -76498.033 -2.5179699 152160.91 5700 0 -76498.033 0 -76498.033 -4.8831932 152161.04 5800 0 -76498.033 0 -76498.033 -0.17566472 152160.84 5900 0 -76498.033 0 -76498.033 -0.0022597623 152160.83 6000 0 -76498.033 0 -76498.033 0.033735104 152160.83 6100 0 -76498.033 0 -76498.033 0.15526289 152160.84 6200 0 -76498.033 0 -76498.033 0.042927197 152160.85 6300 0 -76498.033 0 -76498.033 -0.087886901 152160.9 6400 0 -76498.033 0 -76498.033 -0.0039463464 152160.9 6500 0 -76498.033 0 -76498.033 -0.21964838 152160.91 6600 0 -76498.033 0 -76498.033 -0.023378642 152160.9 6700 0 -76498.033 0 -76498.033 -0.017163025 152160.9 6800 0 -76498.033 0 -76498.033 -0.023294237 152160.91 6900 0 -76498.033 0 -76498.033 -0.8288245 152160.96 7000 0 -76498.033 0 -76498.033 -0.036466529 152160.92 7100 0 -76498.033 0 -76498.033 -4.3631342 152161.2 7200 0 -76498.033 0 -76498.033 0.18753979 152160.98 7300 0 -76498.033 0 -76498.033 -0.19672586 152161 7400 0 -76498.033 0 -76498.033 0.12052523 152160.97 7500 0 -76498.033 0 -76498.033 -0.059923456 152160.98 7600 0 -76498.033 0 -76498.033 -0.039005784 152160.98 7700 0 -76498.033 0 -76498.033 -0.12782513 152160.98 7800 0 -76498.033 0 -76498.033 -0.081978696 152160.98 7900 0 -76498.033 0 -76498.033 -0.0081633578 152160.98 8000 0 -76498.033 0 -76498.033 -0.22754779 152160.99 8100 0 -76498.033 0 -76498.033 -0.29099177 152160.99 8200 0 -76498.033 0 -76498.033 -0.058480207 152160.98 8300 0 -76498.033 0 -76498.033 -0.73720583 152161.01 8400 0 -76498.033 0 -76498.033 0.22790534 152160.96 8500 0 -76498.033 0 -76498.033 -0.074141553 152160.97 8600 0 -76498.033 0 -76498.033 0.035339095 152160.97 8700 0 -76498.033 0 -76498.033 -0.004490727 152160.97 8800 0 -76498.033 0 -76498.033 -0.012824138 152160.97 8900 0 -76498.033 0 -76498.033 0.028326174 152160.97 9000 0 -76498.033 0 -76498.033 0.088611937 152160.96 9100 0 -76498.033 0 -76498.033 0.20269101 152160.96 9200 0 -76498.033 0 -76498.033 0.034972945 152160.97 9300 0 -76498.033 0 -76498.033 -0.045355448 152160.97 9400 0 -76498.033 0 -76498.033 0.010176932 152160.97 9500 0 -76498.033 0 -76498.033 0.026676656 152160.97 9600 0 -76498.033 0 -76498.033 0.010741051 152160.97 9700 0 -76498.033 0 -76498.033 0.0078976914 152160.97 9800 0 -76498.033 0 -76498.033 -0.020644741 152160.97 9900 0 -76498.033 0 -76498.033 -0.41140369 152160.99 10000 0 -76498.033 0 -76498.033 0.0054625812 152160.97 10100 0 -76498.033 0 -76498.033 -0.0049108869 152160.97 10200 0 -76498.033 0 -76498.033 0.1457984 152160.96 10300 0 -76498.033 0 -76498.033 -0.0019031401 152160.97 10400 0 -76498.033 0 -76498.033 0.088779888 152160.96 10500 0 -76498.033 0 -76498.033 0.23732279 152160.97 10600 0 -76498.033 0 -76498.033 0.090497693 152160.97 10700 0 -76498.033 0 -76498.033 -0.16094763 152160.98 10800 0 -76498.033 0 -76498.033 0.0060374723 152160.97 10900 0 -76498.033 0 -76498.033 0.092651064 152160.97 11000 0 -76498.033 0 -76498.033 -0.03147705 152160.97 11100 0 -76498.033 0 -76498.033 0.0043527705 152160.97 11200 0 -76498.033 0 -76498.033 0.041251886 152160.97 11300 0 -76498.033 0 -76498.033 0.00049731077 152160.97 11400 0 -76498.033 0 -76498.033 0.0062830367 152160.97 11500 0 -76498.033 0 -76498.033 -0.0046010472 152160.97 11600 0 -76498.033 0 -76498.033 -0.041119623 152160.97 11700 0 -76498.033 0 -76498.033 -0.11281345 152160.98 11800 0 -76498.033 0 -76498.033 0.21856856 152160.96 11900 0 -76498.033 0 -76498.033 -0.068404618 152160.97 12000 0 -76498.033 0 -76498.033 0.039646309 152160.97 12100 0 -76498.033 0 -76498.033 0.016905333 152160.97 12200 0 -76498.033 0 -76498.033 -0.021925765 152160.97 12300 0 -76498.033 0 -76498.033 -0.002959041 152160.97 12400 0 -76498.033 0 -76498.033 0.0039357617 152160.97 12500 0 -76498.033 0 -76498.033 -0.18834868 152160.98 12600 0 -76498.033 0 -76498.033 -0.022998102 152160.97 12700 0 -76498.033 0 -76498.033 0.030522635 152160.97 12800 0 -76498.033 0 -76498.033 -0.0079459952 152160.97 12900 0 -76498.033 0 -76498.033 -0.013973026 152160.97 13000 0 -76498.033 0 -76498.033 -0.039963284 152160.97 13100 0 -76498.033 0 -76498.033 0.16144891 152160.96 13200 0 -76498.033 0 -76498.033 -0.11731037 152160.98 13300 0 -76498.033 0 -76498.033 -0.022226926 152160.97 13400 0 -76498.033 0 -76498.033 0.01533388 152160.97 13500 0 -76498.033 0 -76498.033 0.17239265 152160.96 13600 0 -76498.033 0 -76498.033 -1.0545748 152161.1 13700 0 -76498.033 0 -76498.033 -0.57570822 152161 13800 0 -76498.033 0 -76498.033 -0.26209278 152160.98 13900 0 -76498.033 0 -76498.033 -0.11448016 152160.98 14000 0 -76498.033 0 -76498.033 -0.0091156329 152160.97 14100 0 -76498.033 0 -76498.033 -0.051962167 152160.97 14200 0 -76498.033 0 -76498.033 -0.0002778878 152160.97 14300 0 -76498.033 0 -76498.033 0.028619929 152160.97 14400 0 -76498.033 0 -76498.033 0.00044102735 152160.97 14500 0 -76498.033 0 -76498.033 0.00506324 152160.97 14600 0 -76498.033 0 -76498.033 -0.11793542 152160.98 14700 0 -76498.033 0 -76498.033 -0.0018311662 152160.97 14800 0 -76498.033 0 -76498.033 -0.014006087 152160.97 14900 0 -76498.033 0 -76498.033 0.10317342 152160.96 15000 0 -76498.033 0 -76498.033 -0.24459559 152160.98 15100 0 -76498.033 0 -76498.033 -0.0070149231 152160.97 15200 0 -76498.033 0 -76498.033 0.0058467688 152160.97 15300 0 -76498.033 0 -76498.033 -0.042683994 152160.98 15400 0 -76498.033 0 -76498.033 0.099667372 152160.97 15500 0 -76498.033 0 -76498.033 -0.02811333 152160.97 15600 0 -76498.033 0 -76498.033 -0.0082343954 152160.97 15700 0 -76498.033 0 -76498.033 0.0025375094 152160.97 15800 0 -76498.033 0 -76498.033 -0.0032520788 152160.97 15900 0 -76498.033 0 -76498.033 -0.0091831769 152160.97 16000 0 -76498.033 0 -76498.033 0.031333255 152160.97 16100 0 -76498.033 0 -76498.033 0.031169834 152160.97 16200 0 -76498.033 0 -76498.033 -0.00096642111 152160.97 16300 0 -76498.033 0 -76498.033 0.015159536 152160.97 16400 0 -76498.033 0 -76498.033 -0.16294701 152160.98 16500 0 -76498.033 0 -76498.033 0.061649197 152160.97 16600 0 -76498.033 0 -76498.033 0.0078058598 152160.97 16603 0 -76498.033 0 -76498.033 0.15369205 152160.96 Loop time of 180.743 on 32 procs for 12469 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8506167 -76498.0331315 -76498.0331315 Force two-norm initial, final = 328.314 0.0277109 Force max component initial, final = 311.118 0.0213701 Final line search alpha, max atom move = 3.19946e-05 6.83728e-07 Iterations, force evaluations = 12469 36464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.43 | 131.55 | 143.33 | 119.4 | 72.78 Neigh | 6.6899 | 15.398 | 18.071 | 98.3 | 8.52 Comm | 11.551 | 24.683 | 57.94 | 320.5 | 13.66 Output | 0.012025 | 0.012372 | 0.013201 | 0.2 | 0.01 Modify | 0.067747 | 0.11313 | 0.16106 | 8.2 | 0.06 Other | | 8.988 | | | 4.97 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.4 ave 39750 max 17032 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090572 Ave neighs/atom = 126.224 Neighbor list builds = 8430 Dangerous builds = 6009 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16603 0 -76498.033 0 -76498.033 0.15369205 152160.96 16700 0 -76498.033 0 -76498.033 -0.013142302 152160.97 16800 0 -76498.033 0 -76498.033 0.0043990265 152160.97 16900 0 -76498.033 0 -76498.033 0.004608761 152160.97 17000 0 -76498.033 0 -76498.033 -0.01529778 152160.97 17100 0 -76498.033 0 -76498.033 -0.15727241 152160.98 17200 0 -76498.033 0 -76498.033 0.061890747 152160.97 17300 0 -76498.033 0 -76498.033 0.09127063 152160.97 17400 0 -76498.033 0 -76498.033 -0.01124239 152160.97 17500 0 -76498.033 0 -76498.033 0.036022301 152160.97 17600 0 -76498.033 0 -76498.033 -0.018117808 152160.97 17700 0 -76498.033 0 -76498.033 -0.040736294 152160.97 17800 0 -76498.033 0 -76498.033 0.023728805 152160.97 17900 0 -76498.033 0 -76498.033 0.028468726 152160.97 18000 0 -76498.033 0 -76498.033 -0.11334655 152160.98 18100 0 -76498.033 0 -76498.033 -0.0025245644 152160.97 18200 0 -76498.033 0 -76498.033 -0.026420366 152160.97 18300 0 -76498.033 0 -76498.033 0.12359228 152160.96 18400 0 -76498.033 0 -76498.033 0.011464328 152160.97 18500 0 -76498.033 0 -76498.033 0.029132524 152160.97 18600 0 -76498.033 0 -76498.033 0.13818053 152160.96 18652 0 -76498.033 0 -76498.033 -0.18560066 152160.98 Loop time of 27.1308 on 32 procs for 2049 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0331315 -76498.0331334 -76498.0331334 Force two-norm initial, final = 0.027704 0.0428031 Force max component initial, final = 0.021367 0.032604 Final line search alpha, max atom move = 2.58407e-05 8.42511e-07 Iterations, force evaluations = 2049 5567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 20.025 | 22.039 | 49.9 | 73.81 Neigh | 0.79571 | 1.8338 | 2.1553 | 34.0 | 6.76 Comm | 1.7247 | 3.7625 | 8.8126 | 123.7 | 13.87 Output | 0.0019169 | 0.0020018 | 0.0021915 | 0.1 | 0.01 Modify | 0.0078914 | 0.012632 | 0.020185 | 3.0 | 0.05 Other | | 1.495 | | | 5.51 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.4 ave 39750 max 17032 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090572 Ave neighs/atom = 126.224 Neighbor list builds = 1002 Dangerous builds = 641 print "GAMMA: $a $b ${ener}" GAMMA: 3 0 -76498.0331333573 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 1*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-1y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.098 0 -76374.098 -290.87823 100 0 -76455.99 0 -76455.99 -1466.8585 200 0 -76476.154 0 -76476.154 -2516.5805 300 0 -76483.039 0 -76483.039 -2515.5382 400 0 -76492.909 0 -76492.909 -3985.7706 500 0 -76495.85 0 -76495.85 -3424.3515 600 0 -76497.613 0 -76497.613 -1317.532 700 0 -76497.744 0 -76497.744 -775.27353 800 0 -76497.766 0 -76497.766 -697.55424 900 0 -76497.837 0 -76497.837 -172.89897 1000 0 -76497.86 0 -76497.86 172.38767 1100 0 -76497.867 0 -76497.867 366.70326 1200 0 -76497.869 0 -76497.869 452.68404 1300 0 -76497.872 0 -76497.872 651.59417 1400 0 -76497.872 0 -76497.872 666.43697 1500 0 -76497.872 0 -76497.872 668.20627 1600 0 -76497.872 0 -76497.872 683.56502 1700 0 -76497.872 0 -76497.872 690.27022 1800 0 -76497.872 0 -76497.872 706.03114 1900 0 -76497.872 0 -76497.872 712.43562 2000 0 -76497.872 0 -76497.872 714.86598 2100 0 -76497.872 0 -76497.872 721.61864 2200 0 -76497.872 0 -76497.872 728.84905 2300 0 -76497.872 0 -76497.872 728.85605 2400 0 -76497.872 0 -76497.872 728.86301 2500 0 -76497.872 0 -76497.872 732.48685 2600 0 -76497.872 0 -76497.872 731.30854 2650 0 -76497.872 0 -76497.872 731.05148 Loop time of 43.1159 on 32 procs for 2650 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.0975587 -76497.8720368 -76497.8720368 Force two-norm initial, final = 32.6721 8.54306e-05 Force max component initial, final = 3.71591 3.31367e-05 Final line search alpha, max atom move = 1 3.31367e-05 Iterations, force evaluations = 2650 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 35.497 | 39.338 | 82.0 | 82.33 Neigh | 0.0052214 | 0.011217 | 0.013352 | 2.6 | 0.03 Comm | 2.8081 | 6.3285 | 15.467 | 178.2 | 14.68 Output | 0.002506 | 0.0025748 | 0.0027466 | 0.1 | 0.01 Modify | 0.01772 | 0.024836 | 0.037324 | 3.4 | 0.06 Other | | 1.252 | | | 2.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2600.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.2 ave 39694 max 17762 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090408 Ave neighs/atom = 126.205 Neighbor list builds = 6 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2650 0 -76497.872 0 -76497.872 731.05148 2651 0 -76497.872 0 -76497.872 731.05035 Loop time of 0.0264349 on 32 procs for 1 steps with 8640 atoms 49.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8720368 -76497.8720368 -76497.8720368 Force two-norm initial, final = 8.54306e-05 8.45323e-05 Force max component initial, final = 3.31367e-05 3.25262e-05 Final line search alpha, max atom move = 1 3.25262e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079892 | 0.011257 | 0.01249 | 1.5 | 42.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082898 | 0.0020123 | 0.0051601 | 3.4 | 7.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 8.6874e-06 | 1.7405e-05 | 0.1 | 0.03 Other | | 0.01316 | | | 49.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2651 0 -76497.872 0 -76497.872 731.05035 152119.73 2700 0 -76498.056 0 -76498.056 7.6447737 152160.09 2800 0 -76498.057 0 -76498.057 -2.3507893 152160.67 2900 0 -76498.057 0 -76498.057 0.92922078 152160.74 3000 0 -76498.057 0 -76498.057 -0.093927993 152160.82 3100 0 -76498.057 0 -76498.057 0.33696183 152160.76 3200 0 -76498.057 0 -76498.057 -0.0056573319 152160.9 3300 0 -76498.057 0 -76498.057 1.8623416 152160.84 3400 0 -76498.057 0 -76498.057 0.048363927 152160.99 3500 0 -76498.057 0 -76498.057 0.092917225 152161.05 3600 0 -76498.057 0 -76498.057 -0.047659092 152161.05 3700 0 -76498.057 0 -76498.057 -0.9796162 152161.12 3800 0 -76498.057 0 -76498.057 -0.99758683 152161.12 3900 0 -76498.057 0 -76498.057 -0.46548387 152161.12 4000 0 -76498.057 0 -76498.057 0.13216371 152161.1 4100 0 -76498.057 0 -76498.057 2.7798407 152160.99 4200 0 -76498.057 0 -76498.057 0.04611201 152161.13 4300 0 -76498.057 0 -76498.057 -0.13801147 152161.17 4400 0 -76498.057 0 -76498.057 0.087797277 152161.24 4500 0 -76498.057 0 -76498.057 -0.85371822 152161.28 4600 0 -76498.057 0 -76498.057 0.21605153 152161.23 4700 0 -76498.057 0 -76498.057 0.0050604439 152161.25 4800 0 -76498.057 0 -76498.057 0.12705587 152161.24 4900 0 -76498.057 0 -76498.057 -0.021526682 152161.25 5000 0 -76498.057 0 -76498.057 -0.28093827 152161.27 5100 0 -76498.057 0 -76498.057 -0.016264422 152161.27 5200 0 -76498.057 0 -76498.057 -0.44516124 152161.3 5300 0 -76498.057 0 -76498.057 0.097772874 152161.27 5400 0 -76498.057 0 -76498.057 0.40994761 152161.25 5500 0 -76498.057 0 -76498.057 0.78376779 152161.25 5600 0 -76498.057 0 -76498.057 -0.14367769 152161.3 5700 0 -76498.057 0 -76498.057 0.58294438 152161.26 5800 0 -76498.057 0 -76498.057 0.086191814 152161.3 5900 0 -76498.057 0 -76498.057 -0.13054794 152161.37 6000 0 -76498.057 0 -76498.057 -0.41714462 152161.39 6100 0 -76498.057 0 -76498.057 -0.038230676 152161.37 6200 0 -76498.057 0 -76498.057 -0.00037580101 152161.36 6300 0 -76498.057 0 -76498.057 0.22530399 152161.35 6400 0 -76498.057 0 -76498.057 0.0045354812 152161.36 6500 0 -76498.057 0 -76498.057 -0.0068431337 152161.36 6600 0 -76498.057 0 -76498.057 -0.42278693 152161.38 6700 0 -76498.057 0 -76498.057 -0.0085551503 152161.36 6800 0 -76498.057 0 -76498.057 -0.47117615 152161.38 6900 0 -76498.057 0 -76498.057 0.035660949 152161.36 7000 0 -76498.057 0 -76498.057 -0.0077752845 152161.36 7100 0 -76498.057 0 -76498.057 0.078034349 152161.35 7200 0 -76498.057 0 -76498.057 -0.0012432854 152161.36 7300 0 -76498.057 0 -76498.057 -0.4331489 152161.38 7400 0 -76498.057 0 -76498.057 -0.12696574 152161.36 7500 0 -76498.057 0 -76498.057 0.012927886 152161.36 7600 0 -76498.057 0 -76498.057 0.047944126 152161.35 7700 0 -76498.057 0 -76498.057 0.17099701 152161.35 7800 0 -76498.057 0 -76498.057 0.016945516 152161.35 7900 0 -76498.057 0 -76498.057 -0.56675184 152161.38 8000 0 -76498.057 0 -76498.057 0.13395103 152161.34 8100 0 -76498.057 0 -76498.057 0.0065095216 152161.35 8200 0 -76498.057 0 -76498.057 -0.027533027 152161.35 8300 0 -76498.057 0 -76498.057 0.076437236 152161.34 8400 0 -76498.057 0 -76498.057 0.024974865 152161.34 8500 0 -76498.057 0 -76498.057 -0.088964493 152161.35 8600 0 -76498.057 0 -76498.057 -0.011204041 152161.34 8700 0 -76498.057 0 -76498.057 -0.0029910676 152161.34 8800 0 -76498.057 0 -76498.057 0.00091474985 152161.35 8900 0 -76498.057 0 -76498.057 -0.088276405 152161.35 9000 0 -76498.057 0 -76498.057 -0.010379935 152161.35 9100 0 -76498.057 0 -76498.057 0.0354712 152161.34 9200 0 -76498.057 0 -76498.057 0.0033238482 152161.35 9300 0 -76498.057 0 -76498.057 -0.14003468 152161.35 9400 0 -76498.057 0 -76498.057 -0.0029716132 152161.35 9500 0 -76498.057 0 -76498.057 -0.0035058659 152161.35 9600 0 -76498.057 0 -76498.057 0.010841655 152161.35 9700 0 -76498.057 0 -76498.057 -0.0049542446 152161.35 9800 0 -76498.057 0 -76498.057 -0.039222658 152161.35 9900 0 -76498.057 0 -76498.057 -0.15041836 152161.35 10000 0 -76498.057 0 -76498.057 -0.061224479 152161.35 10100 0 -76498.057 0 -76498.057 0.003087197 152161.35 10200 0 -76498.057 0 -76498.057 0.012632623 152161.35 10300 0 -76498.057 0 -76498.057 -0.034883027 152161.35 10400 0 -76498.057 0 -76498.057 0.01318901 152161.35 10500 0 -76498.057 0 -76498.057 -0.0051470158 152161.35 10600 0 -76498.057 0 -76498.057 -0.0081749758 152161.35 10700 0 -76498.057 0 -76498.057 -0.0021779669 152161.35 10800 0 -76498.057 0 -76498.057 -0.0086733477 152161.35 10900 0 -76498.057 0 -76498.057 -0.38615595 152161.37 11000 0 -76498.057 0 -76498.057 -0.86388782 152161.4 11100 0 -76498.057 0 -76498.057 0.0086342483 152161.35 11200 0 -76498.057 0 -76498.057 0.0066576694 152161.35 11300 0 -76498.057 0 -76498.057 0.030925755 152161.35 11400 0 -76498.057 0 -76498.057 0.0111632 152161.35 11500 0 -76498.057 0 -76498.057 -0.0052177352 152161.35 11600 0 -76498.057 0 -76498.057 0.022244882 152161.35 11700 0 -76498.057 0 -76498.057 0.017241879 152161.35 11800 0 -76498.057 0 -76498.057 0.00041947031 152161.35 11900 0 -76498.057 0 -76498.057 -0.026925931 152161.35 12000 0 -76498.057 0 -76498.057 0.38862342 152161.33 12100 0 -76498.057 0 -76498.057 -0.013182727 152161.35 12200 0 -76498.057 0 -76498.057 -0.099135267 152161.36 12300 0 -76498.057 0 -76498.057 -0.48513158 152161.38 12400 0 -76498.057 0 -76498.057 0.0045676067 152161.35 12500 0 -76498.057 0 -76498.057 0.0037960473 152161.35 12600 0 -76498.057 0 -76498.057 0.064300645 152161.35 12700 0 -76498.057 0 -76498.057 -0.005849695 152161.35 12800 0 -76498.057 0 -76498.057 -0.0026571262 152161.35 12900 0 -76498.057 0 -76498.057 -0.00037520288 152161.35 13000 0 -76498.057 0 -76498.057 0.013207962 152161.35 13100 0 -76498.057 0 -76498.057 -0.0066975589 152161.35 13200 0 -76498.057 0 -76498.057 -0.0058509806 152161.35 13300 0 -76498.057 0 -76498.057 0.17439991 152161.34 13400 0 -76498.057 0 -76498.057 -0.0076681312 152161.35 13500 0 -76498.057 0 -76498.057 -0.004655375 152161.35 13600 0 -76498.057 0 -76498.057 -0.0045661567 152161.35 13700 0 -76498.057 0 -76498.057 0.015327354 152161.35 13800 0 -76498.057 0 -76498.057 0.065892742 152161.35 13900 0 -76498.057 0 -76498.057 -0.0069833444 152161.35 14000 0 -76498.057 0 -76498.057 0.0017373852 152161.35 14100 0 -76498.057 0 -76498.057 0.15082258 152161.35 14200 0 -76498.057 0 -76498.057 -0.050993 152161.36 14300 0 -76498.057 0 -76498.057 -0.0040171789 152161.36 14400 0 -76498.057 0 -76498.057 0.026144999 152161.36 14500 0 -76498.057 0 -76498.057 0.0015512343 152161.36 14600 0 -76498.057 0 -76498.057 0.010761683 152161.36 14700 0 -76498.057 0 -76498.057 0.00080877489 152161.36 14800 0 -76498.057 0 -76498.057 0.16823359 152161.35 14900 0 -76498.057 0 -76498.057 -0.0039784282 152161.36 15000 0 -76498.057 0 -76498.057 -0.0014069736 152161.36 15100 0 -76498.057 0 -76498.057 -0.0093074211 152161.36 15200 0 -76498.057 0 -76498.057 -0.051031363 152161.36 15300 0 -76498.057 0 -76498.057 0.0067971998 152161.36 15400 0 -76498.057 0 -76498.057 0.01422978 152161.36 15500 0 -76498.057 0 -76498.057 -0.00059222025 152161.36 15600 0 -76498.057 0 -76498.057 -0.0061023728 152161.36 15700 0 -76498.057 0 -76498.057 0.044823104 152161.36 15800 0 -76498.057 0 -76498.057 0.095735595 152161.35 15900 0 -76498.057 0 -76498.057 -0.001057199 152161.36 16000 0 -76498.057 0 -76498.057 0.042111713 152161.36 16100 0 -76498.057 0 -76498.057 0.0022460692 152161.36 16200 0 -76498.057 0 -76498.057 0.098648167 152161.35 16300 0 -76498.057 0 -76498.057 -0.014720322 152161.36 16400 0 -76498.057 0 -76498.057 -0.052337301 152161.36 16500 0 -76498.057 0 -76498.057 0.020028039 152161.36 16600 0 -76498.057 0 -76498.057 -0.0067042181 152161.36 16700 0 -76498.057 0 -76498.057 -0.019404941 152161.36 16800 0 -76498.057 0 -76498.057 0.002837496 152161.36 16900 0 -76498.057 0 -76498.057 -0.013314446 152161.36 17000 0 -76498.057 0 -76498.057 0.0021447547 152161.36 17100 0 -76498.057 0 -76498.057 -0.036141932 152161.36 17200 0 -76498.057 0 -76498.057 -0.015799712 152161.36 17300 0 -76498.057 0 -76498.057 0.00072288151 152161.36 17400 0 -76498.057 0 -76498.057 7.6195124e-05 152161.36 17500 0 -76498.057 0 -76498.057 0.001997268 152161.36 17600 0 -76498.057 0 -76498.057 0.02956748 152161.36 17700 0 -76498.057 0 -76498.057 0.10535527 152161.35 17800 0 -76498.057 0 -76498.057 -0.018555584 152161.36 17900 0 -76498.057 0 -76498.057 -0.026976464 152161.36 18000 0 -76498.057 0 -76498.057 -0.0019244042 152161.36 18100 0 -76498.057 0 -76498.057 -0.02271978 152161.36 18200 0 -76498.057 0 -76498.057 0.011371799 152161.36 18300 0 -76498.057 0 -76498.057 0.079571997 152161.35 18400 0 -76498.057 0 -76498.057 0.068332383 152161.35 18500 0 -76498.057 0 -76498.057 0.015554739 152161.36 18600 0 -76498.057 0 -76498.057 -0.0051347164 152161.36 18700 0 -76498.057 0 -76498.057 -0.28799123 152161.37 18800 0 -76498.057 0 -76498.057 -0.02210545 152161.36 18900 0 -76498.057 0 -76498.057 0.034086302 152161.36 19000 0 -76498.057 0 -76498.057 -0.0051515315 152161.36 19100 0 -76498.057 0 -76498.057 0.039115651 152161.36 19200 0 -76498.057 0 -76498.057 0.019661377 152161.36 19300 0 -76498.057 0 -76498.057 -0.0030489675 152161.36 19400 0 -76498.057 0 -76498.057 0.005649411 152161.36 19500 0 -76498.057 0 -76498.057 0.025405656 152161.36 19600 0 -76498.057 0 -76498.057 -0.075048294 152161.36 19682 0 -76498.057 0 -76498.057 -0.00016113954 152161.36 Loop time of 238.272 on 32 procs for 17031 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8720368 -76498.0573342 -76498.0573342 Force two-norm initial, final = 330.941 7.38827e-05 Force max component initial, final = 313.667 2.96924e-05 Final line search alpha, max atom move = 1 2.96924e-05 Iterations, force evaluations = 17031 48413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.03 | 174.2 | 189.39 | 137.9 | 73.11 Neigh | 9.2429 | 19.927 | 23.466 | 111.4 | 8.36 Comm | 15.56 | 32.3 | 76.847 | 380.0 | 13.56 Output | 0.058419 | 0.05896 | 0.06092 | 0.3 | 0.02 Modify | 0.087943 | 0.12021 | 0.17155 | 6.5 | 0.05 Other | | 11.67 | | | 4.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 10946 Dangerous builds = 7665 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19682 0 -76498.057 0 -76498.057 -0.00016113954 152161.36 19700 0 -76498.057 0 -76498.057 0.050116335 152161.35 19764 0 -76498.057 0 -76498.057 -0.00013526235 152161.36 Loop time of 1.12594 on 32 procs for 82 steps with 8640 atoms 77.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0573342 -76498.0573342 -76498.0573342 Force two-norm initial, final = 7.38939e-05 9.80841e-05 Force max component initial, final = 2.97218e-05 4.59948e-05 Final line search alpha, max atom move = 1 4.59948e-05 Iterations, force evaluations = 82 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61728 | 0.79574 | 0.86734 | 9.7 | 70.67 Neigh | 0.037036 | 0.079981 | 0.094324 | 7.1 | 7.10 Comm | 0.070105 | 0.14551 | 0.35078 | 26.1 | 12.92 Output | 8.297e-05 | 9.3006e-05 | 0.00010419 | 0.0 | 0.01 Modify | 0.00039387 | 0.00056978 | 0.00085545 | 0.7 | 0.05 Other | | 0.104 | | | 9.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 44 Dangerous builds = 32 print "GAMMA: $a $b ${ener}" GAMMA: 3 1 -76498.0573341528 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 2*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-2y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.74 0 -76373.74 -387.421 100 0 -76456.691 0 -76456.691 -1587.2904 200 0 -76476.148 0 -76476.148 -2504.6472 300 0 -76490.413 0 -76490.413 -4035.4076 400 0 -76497.132 0 -76497.132 -2225.3849 500 0 -76497.696 0 -76497.696 -923.38369 600 0 -76497.798 0 -76497.798 -352.36414 700 0 -76497.811 0 -76497.811 -230.33564 800 0 -76497.819 0 -76497.819 -135.40689 900 0 -76497.854 0 -76497.854 587.91712 1000 0 -76497.854 0 -76497.854 634.85167 1100 0 -76497.855 0 -76497.855 673.88105 1200 0 -76497.855 0 -76497.855 677.7533 1300 0 -76497.855 0 -76497.855 690.81215 1400 0 -76497.855 0 -76497.855 699.30308 1500 0 -76497.855 0 -76497.855 714.63813 1600 0 -76497.855 0 -76497.855 720.12222 1700 0 -76497.855 0 -76497.855 723.8824 1800 0 -76497.855 0 -76497.855 724.6452 1900 0 -76497.855 0 -76497.855 726.69925 2000 0 -76497.855 0 -76497.855 728.3232 2100 0 -76497.855 0 -76497.855 729.84363 2200 0 -76497.855 0 -76497.855 731.83317 2300 0 -76497.855 0 -76497.855 732.11867 2400 0 -76497.855 0 -76497.855 732.3419 2500 0 -76497.855 0 -76497.855 732.68819 2600 0 -76497.855 0 -76497.855 732.84205 2700 0 -76497.855 0 -76497.855 733.18067 2800 0 -76497.855 0 -76497.855 733.3893 2900 0 -76497.855 0 -76497.855 733.76754 3000 0 -76497.855 0 -76497.855 733.90347 3100 0 -76497.855 0 -76497.855 733.94008 3200 0 -76497.855 0 -76497.855 734.03661 3300 0 -76497.855 0 -76497.855 734.07196 3400 0 -76497.855 0 -76497.855 734.08867 3500 0 -76497.855 0 -76497.855 734.10105 3589 0 -76497.855 0 -76497.855 734.13064 Loop time of 54.255 on 32 procs for 3589 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.7398603 -76497.8548198 -76497.8548198 Force two-norm initial, final = 33.4075 9.39727e-05 Force max component initial, final = 3.71591 9.81323e-06 Final line search alpha, max atom move = 1 9.81323e-06 Iterations, force evaluations = 3589 12549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.986 | 44.621 | 49.358 | 92.2 | 82.24 Neigh | 0.004221 | 0.0092027 | 0.011061 | 2.4 | 0.02 Comm | 3.5396 | 7.9142 | 19.405 | 203.1 | 14.59 Output | 0.0033743 | 0.0034595 | 0.0037065 | 0.1 | 0.01 Modify | 0.020575 | 0.033767 | 0.052207 | 5.5 | 0.06 Other | | 1.673 | | | 3.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.5 ave 39702 max 17786 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090225 Ave neighs/atom = 126.183 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3589 0 -76497.855 0 -76497.855 734.13064 3591 0 -76497.855 0 -76497.855 734.13071 Loop time of 0.0352497 on 32 procs for 2 steps with 8640 atoms 60.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8548198 -76497.8548198 -76497.8548198 Force two-norm initial, final = 9.39727e-05 9.67376e-05 Force max component initial, final = 9.81323e-06 3.54119e-05 Final line search alpha, max atom move = 1 3.54119e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013089 | 0.018548 | 0.020586 | 1.9 | 52.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013866 | 0.0033173 | 0.0084784 | 4.4 | 9.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 1.3359e-05 | 2.1935e-05 | 0.1 | 0.04 Other | | 0.01337 | | | 37.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39749 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3591 0 -76497.855 0 -76497.855 734.13071 152119.73 3600 0 -76498.039 0 -76498.039 -11.237659 152163.34 3700 0 -76498.042 0 -76498.042 0.4261 152160.62 3800 0 -76498.042 0 -76498.042 0.16066068 152160.9 3900 0 -76498.042 0 -76498.042 -0.27205999 152160.84 4000 0 -76498.042 0 -76498.042 0.41918685 152160.96 4100 0 -76498.042 0 -76498.042 -0.044764108 152161.13 4200 0 -76498.042 0 -76498.042 -0.38378055 152161.15 4300 0 -76498.042 0 -76498.042 -0.23583121 152161.15 4400 0 -76498.043 0 -76498.043 0.050787776 152161.25 4500 0 -76498.043 0 -76498.043 3.4485608 152161.06 4600 0 -76498.043 0 -76498.043 -0.039278926 152161.22 4700 0 -76498.043 0 -76498.043 0.55908268 152161.23 4800 0 -76498.043 0 -76498.043 -0.19111888 152161.29 4900 0 -76498.043 0 -76498.043 -1.3635511 152161.37 5000 0 -76498.043 0 -76498.043 -0.83337679 152161.33 5100 0 -76498.043 0 -76498.043 -1.1668531 152161.39 5200 0 -76498.043 0 -76498.043 -0.018455865 152161.34 5300 0 -76498.043 0 -76498.043 -0.025587873 152161.34 5400 0 -76498.043 0 -76498.043 5.5706032 152161.42 5500 0 -76498.043 0 -76498.043 0.53547988 152161.51 5600 0 -76498.043 0 -76498.043 0.30049674 152161.53 5700 0 -76498.043 0 -76498.043 -0.53829809 152161.57 5800 0 -76498.043 0 -76498.043 -0.049340009 152161.54 5900 0 -76498.043 0 -76498.043 -0.88934614 152161.58 6000 0 -76498.043 0 -76498.043 -0.12006694 152161.54 6100 0 -76498.043 0 -76498.043 -0.63513528 152161.56 6200 0 -76498.043 0 -76498.043 -0.013660749 152161.54 6300 0 -76498.043 0 -76498.043 -0.033263634 152161.53 6400 0 -76498.043 0 -76498.043 0.049369164 152161.52 6500 0 -76498.043 0 -76498.043 0.086978516 152161.53 6600 0 -76498.043 0 -76498.043 -0.075332977 152161.53 6700 0 -76498.043 0 -76498.043 0.26326395 152161.51 6800 0 -76498.043 0 -76498.043 -0.0079639367 152161.54 6900 0 -76498.043 0 -76498.043 0.03122881 152161.54 7000 0 -76498.043 0 -76498.043 0.026024803 152161.54 7100 0 -76498.043 0 -76498.043 0.11953354 152161.53 7200 0 -76498.043 0 -76498.043 0.11395743 152161.53 7300 0 -76498.043 0 -76498.043 0.11880704 152161.53 7400 0 -76498.043 0 -76498.043 0.040902973 152161.54 7500 0 -76498.043 0 -76498.043 0.039860265 152161.54 7600 0 -76498.043 0 -76498.043 0.071036741 152161.54 7700 0 -76498.043 0 -76498.043 0.022544597 152161.54 7800 0 -76498.043 0 -76498.043 0.046051616 152161.54 7900 0 -76498.043 0 -76498.043 0.17183195 152161.53 8000 0 -76498.043 0 -76498.043 0.01365372 152161.54 8100 0 -76498.043 0 -76498.043 0.024960222 152161.54 8200 0 -76498.043 0 -76498.043 0.017858045 152161.54 8300 0 -76498.043 0 -76498.043 0.040456857 152161.54 8400 0 -76498.043 0 -76498.043 0.062276823 152161.54 8500 0 -76498.043 0 -76498.043 0.05184263 152161.54 8600 0 -76498.043 0 -76498.043 0.037657362 152161.54 8700 0 -76498.043 0 -76498.043 0.050344994 152161.54 8800 0 -76498.043 0 -76498.043 0.052103833 152161.54 8900 0 -76498.043 0 -76498.043 0.040958511 152161.54 9000 0 -76498.043 0 -76498.043 0.042209755 152161.54 9100 0 -76498.043 0 -76498.043 0.026559019 152161.54 9200 0 -76498.043 0 -76498.043 0.046096192 152161.54 9300 0 -76498.043 0 -76498.043 0.090819867 152161.54 9400 0 -76498.043 0 -76498.043 0.10529045 152161.54 9500 0 -76498.043 0 -76498.043 0.031240462 152161.54 9600 0 -76498.043 0 -76498.043 0.031627899 152161.54 9700 0 -76498.043 0 -76498.043 0.30762418 152161.53 9800 0 -76498.043 0 -76498.043 0.038313247 152161.54 9900 0 -76498.043 0 -76498.043 0.056268537 152161.54 10000 0 -76498.043 0 -76498.043 0.016740937 152161.54 10100 0 -76498.043 0 -76498.043 0.024382735 152161.54 10200 0 -76498.043 0 -76498.043 0.14391968 152161.54 10300 0 -76498.043 0 -76498.043 0.040940431 152161.54 10400 0 -76498.043 0 -76498.043 0.15145555 152161.54 10500 0 -76498.043 0 -76498.043 0.018392029 152161.54 10600 0 -76498.043 0 -76498.043 0.046533683 152161.54 10700 0 -76498.043 0 -76498.043 0.01516029 152161.54 10800 0 -76498.043 0 -76498.043 0.026179367 152161.54 10900 0 -76498.043 0 -76498.043 0.038429346 152161.54 11000 0 -76498.043 0 -76498.043 0.036720136 152161.54 11100 0 -76498.043 0 -76498.043 0.01613614 152161.54 11200 0 -76498.043 0 -76498.043 0.053880112 152161.54 11300 0 -76498.043 0 -76498.043 0.01802536 152161.54 11400 0 -76498.043 0 -76498.043 0.05405878 152161.54 11500 0 -76498.043 0 -76498.043 0.038287113 152161.54 11600 0 -76498.043 0 -76498.043 0.036945553 152161.54 11700 0 -76498.043 0 -76498.043 0.040297011 152161.54 11800 0 -76498.043 0 -76498.043 0.022033509 152161.54 11900 0 -76498.043 0 -76498.043 0.013915154 152161.54 12000 0 -76498.043 0 -76498.043 0.071099343 152161.54 12100 0 -76498.043 0 -76498.043 0.055685377 152161.54 12200 0 -76498.043 0 -76498.043 0.05791829 152161.54 12300 0 -76498.043 0 -76498.043 0.055285751 152161.54 12400 0 -76498.043 0 -76498.043 0.014528371 152161.54 12500 0 -76498.043 0 -76498.043 0.063851759 152161.54 12600 0 -76498.043 0 -76498.043 0.01900828 152161.54 12700 0 -76498.043 0 -76498.043 0.042120228 152161.54 12800 0 -76498.043 0 -76498.043 0.19630024 152161.54 12900 0 -76498.043 0 -76498.043 0.039931274 152161.54 13000 0 -76498.043 0 -76498.043 0.12582197 152161.54 13100 0 -76498.043 0 -76498.043 0.32421245 152161.53 13200 0 -76498.043 0 -76498.043 0.1931392 152161.54 13300 0 -76498.043 0 -76498.043 0.032686551 152161.55 13400 0 -76498.043 0 -76498.043 0.037587875 152161.54 13500 0 -76498.043 0 -76498.043 0.030994957 152161.55 13600 0 -76498.043 0 -76498.043 0.019101882 152161.55 13700 0 -76498.043 0 -76498.043 0.014830165 152161.55 13800 0 -76498.043 0 -76498.043 0.01828602 152161.55 13900 0 -76498.043 0 -76498.043 0.069662587 152161.54 14000 0 -76498.043 0 -76498.043 0.057741221 152161.54 14100 0 -76498.043 0 -76498.043 0.018789448 152161.55 14200 0 -76498.043 0 -76498.043 0.03519627 152161.55 14300 0 -76498.043 0 -76498.043 0.020809869 152161.55 14400 0 -76498.043 0 -76498.043 0.0117013 152161.55 14500 0 -76498.043 0 -76498.043 0.016439603 152161.55 14600 0 -76498.043 0 -76498.043 0.050353191 152161.54 14700 0 -76498.043 0 -76498.043 0.017987599 152161.55 14800 0 -76498.043 0 -76498.043 0.035493531 152161.55 14900 0 -76498.043 0 -76498.043 0.013055319 152161.55 15000 0 -76498.043 0 -76498.043 0.03619417 152161.55 15100 0 -76498.043 0 -76498.043 0.013994238 152161.55 15200 0 -76498.043 0 -76498.043 0.017917804 152161.55 15300 0 -76498.043 0 -76498.043 0.23881703 152161.54 15400 0 -76498.043 0 -76498.043 0.047600241 152161.55 15500 0 -76498.043 0 -76498.043 0.049309601 152161.55 15600 0 -76498.043 0 -76498.043 0.037692346 152161.55 15700 0 -76498.043 0 -76498.043 0.023434668 152161.55 15800 0 -76498.043 0 -76498.043 0.03686012 152161.55 15900 0 -76498.043 0 -76498.043 0.017036269 152161.55 16000 0 -76498.043 0 -76498.043 0.089828499 152161.54 16100 0 -76498.043 0 -76498.043 0.20243356 152161.54 16200 0 -76498.043 0 -76498.043 0.097042231 152161.54 16300 0 -76498.043 0 -76498.043 0.008581875 152161.55 16400 0 -76498.043 0 -76498.043 0.075531203 152161.54 16500 0 -76498.043 0 -76498.043 0.018009156 152161.55 16600 0 -76498.043 0 -76498.043 0.01539132 152161.55 16700 0 -76498.043 0 -76498.043 0.016694726 152161.55 16800 0 -76498.043 0 -76498.043 0.058069825 152161.55 16900 0 -76498.043 0 -76498.043 0.022866799 152161.55 17000 0 -76498.043 0 -76498.043 0.05665853 152161.55 17100 0 -76498.043 0 -76498.043 0.080492812 152161.55 17200 0 -76498.043 0 -76498.043 0.025167317 152161.55 17300 0 -76498.043 0 -76498.043 -0.023723557 152161.55 17400 0 -76498.043 0 -76498.043 0.047045691 152161.55 17500 0 -76498.043 0 -76498.043 0.0089154038 152161.55 17600 0 -76498.043 0 -76498.043 -0.0024466281 152161.55 17700 0 -76498.043 0 -76498.043 0.0039069925 152161.55 17800 0 -76498.043 0 -76498.043 -0.11608953 152161.56 17900 0 -76498.043 0 -76498.043 0.024061501 152161.55 18000 0 -76498.043 0 -76498.043 -1.9102532e-05 152161.55 18100 0 -76498.043 0 -76498.043 -0.09900165 152161.56 18200 0 -76498.043 0 -76498.043 -0.18102563 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0.0056579902 152161.56 32900 0 -76498.043 0 -76498.043 0.0063059324 152161.56 33000 0 -76498.043 0 -76498.043 -0.0035271672 152161.56 33100 0 -76498.043 0 -76498.043 -0.00082606511 152161.56 33200 0 -76498.043 0 -76498.043 -0.00023229392 152161.56 33300 0 -76498.043 0 -76498.043 0.0087167094 152161.56 33400 0 -76498.043 0 -76498.043 0.070158258 152161.55 33500 0 -76498.043 0 -76498.043 0.040694057 152161.55 33591 0 -76498.043 0 -76498.043 -0.0184234 152161.56 Loop time of 387.808 on 32 procs for 30000 steps with 8640 atoms 81.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.8548198 -76498.0427622 -76498.0427622 Force two-norm initial, final = 333.137 0.00342166 Force max component initial, final = 315.643 0.0027596 Final line search alpha, max atom move = 0.460095 0.00126967 Iterations, force evaluations = 30000 73021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.1 | 266.99 | 287.62 | 138.2 | 68.85 Neigh | 23.624 | 51.187 | 59.94 | 178.9 | 13.20 Comm | 25.977 | 51.167 | 118.36 | 459.6 | 13.19 Output | 0.029489 | 0.029906 | 0.032276 | 0.3 | 0.01 Modify | 0.13271 | 0.19749 | 0.28161 | 10.8 | 0.05 Other | | 18.24 | | | 4.70 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 28000 Dangerous builds = 24360 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33591 0 -76498.043 0 -76498.043 -0.0184234 152161.56 33600 0 -76498.043 0 -76498.043 -0.0021255447 152161.56 33700 0 -76498.043 0 -76498.043 -0.0062344339 152161.56 33800 0 -76498.043 0 -76498.043 0.074550021 152161.55 33900 0 -76498.043 0 -76498.043 0.087373976 152161.55 34000 0 -76498.043 0 -76498.043 0.043760357 152161.55 34100 0 -76498.043 0 -76498.043 -0.0076851329 152161.56 34200 0 -76498.043 0 -76498.043 -0.11673508 152161.56 34300 0 -76498.043 0 -76498.043 0.0098716396 152161.56 34400 0 -76498.043 0 -76498.043 0.031749406 152161.56 34500 0 -76498.043 0 -76498.043 -0.061508039 152161.56 34600 0 -76498.043 0 -76498.043 0.034781197 152161.56 34700 0 -76498.043 0 -76498.043 0.05714208 152161.55 34800 0 -76498.043 0 -76498.043 -0.00069070976 152161.56 34900 0 -76498.043 0 -76498.043 -0.012214837 152161.56 35000 0 -76498.043 0 -76498.043 0.10124834 152161.55 35100 0 -76498.043 0 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0 -76498.043 0 -76498.043 0.025606061 152161.56 40700 0 -76498.043 0 -76498.043 -0.11483228 152161.56 40800 0 -76498.043 0 -76498.043 -0.020474767 152161.56 40900 0 -76498.043 0 -76498.043 -0.0022979208 152161.56 41000 0 -76498.043 0 -76498.043 0.004741827 152161.56 41100 0 -76498.043 0 -76498.043 -0.0015088959 152161.56 41200 0 -76498.043 0 -76498.043 -0.00013158124 152161.56 41300 0 -76498.043 0 -76498.043 -0.027410039 152161.56 41400 0 -76498.043 0 -76498.043 0.13039115 152161.55 41500 0 -76498.043 0 -76498.043 0.35768297 152161.54 41600 0 -76498.043 0 -76498.043 -0.1259152 152161.56 41700 0 -76498.043 0 -76498.043 0.011284511 152161.56 41800 0 -76498.043 0 -76498.043 -0.002235221 152161.56 41900 0 -76498.043 0 -76498.043 -0.023880358 152161.56 42000 0 -76498.043 0 -76498.043 -0.16581765 152161.57 42100 0 -76498.043 0 -76498.043 -0.037847952 152161.56 42200 0 -76498.043 0 -76498.043 0.0065578624 152161.56 42300 0 -76498.043 0 -76498.043 -0.37001372 152161.58 42400 0 -76498.043 0 -76498.043 -0.1120119 152161.56 42500 0 -76498.043 0 -76498.043 0.045791942 152161.55 42535 0 -76498.043 0 -76498.043 -0.0083649948 152161.56 Loop time of 106.419 on 32 procs for 8944 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0427622 -76498.0427623 -76498.0427623 Force two-norm initial, final = 0.00342183 0.00324888 Force max component initial, final = 0.00275919 0.00238118 Final line search alpha, max atom move = 0.000976562 2.32538e-06 Iterations, force evaluations = 8944 22074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.212 | 79.396 | 86.785 | 100.5 | 74.61 Neigh | 3.1069 | 6.7377 | 7.8881 | 64.9 | 6.33 Comm | 6.8342 | 14.699 | 34.967 | 259.6 | 13.81 Output | 0.0087986 | 0.0089613 | 0.0096483 | 0.2 | 0.01 Modify | 0.040028 | 0.064129 | 0.10058 | 7.2 | 0.06 Other | | 5.513 | | | 5.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 3684 Dangerous builds = 2327 print "GAMMA: $a $b ${ener}" GAMMA: 3 2 -76498.0427623463 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 3*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-3y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.35 0 -76373.35 -458.99731 100 0 -76454.2 0 -76454.2 -1334.1612 200 0 -76475.545 0 -76475.545 -2536.2576 300 0 -76490.657 0 -76490.657 -4304.076 400 0 -76495.933 0 -76495.933 -3031.0835 500 0 -76497.656 0 -76497.656 -816.61272 600 0 -76497.736 0 -76497.736 -360.61016 700 0 -76497.746 0 -76497.746 -280.83365 800 0 -76497.767 0 -76497.767 -99.115933 900 0 -76497.795 0 -76497.795 362.4746 1000 0 -76497.796 0 -76497.796 393.2491 1100 0 -76497.8 0 -76497.8 598.4133 1200 0 -76497.8 0 -76497.8 619.86329 1300 0 -76497.8 0 -76497.8 652.0314 1400 0 -76497.8 0 -76497.8 674.29241 1500 0 -76497.8 0 -76497.8 682.24518 1600 0 -76497.8 0 -76497.8 687.90365 1700 0 -76497.801 0 -76497.801 735.25379 1800 0 -76497.801 0 -76497.801 735.52163 1900 0 -76497.801 0 -76497.801 735.80442 2000 0 -76497.801 0 -76497.801 737.82542 2100 0 -76497.801 0 -76497.801 737.64112 2200 0 -76497.801 0 -76497.801 737.63692 2300 0 -76497.801 0 -76497.801 737.63779 2400 0 -76497.801 0 -76497.801 737.63123 2500 0 -76497.801 0 -76497.801 737.62489 2600 0 -76497.801 0 -76497.801 737.62759 2617 0 -76497.801 0 -76497.801 737.62786 Loop time of 40.2555 on 32 procs for 2617 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3504643 -76497.8005719 -76497.8005719 Force two-norm initial, final = 34.0323 9.84256e-05 Force max component initial, final = 3.71591 1.77514e-05 Final line search alpha, max atom move = 1 1.77514e-05 Iterations, force evaluations = 2617 9275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.603 | 33.081 | 36.653 | 79.7 | 82.18 Neigh | 0.004226 | 0.0092066 | 0.011076 | 2.4 | 0.02 Comm | 2.6249 | 5.9066 | 14.487 | 174.1 | 14.67 Output | 0.0024948 | 0.0025835 | 0.0028687 | 0.1 | 0.01 Modify | 0.013101 | 0.023148 | 0.036513 | 5.0 | 0.06 Other | | 1.233 | | | 3.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.2 ave 39700 max 17786 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090182 Ave neighs/atom = 126.178 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2617 0 -76497.801 0 -76497.801 737.62786 2618 0 -76497.801 0 -76497.801 737.62936 Loop time of 0.0271917 on 32 procs for 1 steps with 8640 atoms 47.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8005719 -76497.8005719 -76497.8005719 Force two-norm initial, final = 9.84256e-05 9.17821e-05 Force max component initial, final = 1.77514e-05 1.90812e-05 Final line search alpha, max atom move = 1 1.90812e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079999 | 0.011335 | 0.012612 | 1.5 | 41.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082397 | 0.0020496 | 0.0052841 | 3.4 | 7.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.1467e-06 | 9.2983e-06 | 0.1 | 0.02 Other | | 0.0138 | | | 50.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2618 0 -76497.801 0 -76497.801 737.62936 152119.73 2700 0 -76497.99 0 -76497.99 4.251335 152160.47 2800 0 -76497.99 0 -76497.99 0.30084282 152161.19 2900 0 -76497.99 0 -76497.99 1.8463277 152160.89 3000 0 -76497.99 0 -76497.99 0.54979185 152161.18 3100 0 -76497.991 0 -76497.991 0.043373274 152161.38 3200 0 -76497.991 0 -76497.991 4.264465 152161.22 3300 0 -76497.991 0 -76497.991 -0.81782638 152161.47 3400 0 -76497.991 0 -76497.991 -0.049347867 152161.45 3500 0 -76497.991 0 -76497.991 -0.29590849 152161.43 3600 0 -76497.991 0 -76497.991 0.87689068 152161.44 3700 0 -76497.991 0 -76497.991 0.15478534 152161.49 3800 0 -76497.991 0 -76497.991 0.049124573 152161.52 3900 0 -76497.991 0 -76497.991 0.03345665 152161.52 4000 0 -76497.991 0 -76497.991 -0.18855294 152161.54 4100 0 -76497.991 0 -76497.991 -0.014738262 152161.65 4200 0 -76497.991 0 -76497.991 0.19600818 152161.64 4300 0 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0.054568865 152161.77 22900 0 -76497.991 0 -76497.991 0.12561304 152161.77 23000 0 -76497.991 0 -76497.991 0.093805882 152161.77 23100 0 -76497.991 0 -76497.991 0.030801857 152161.77 23200 0 -76497.991 0 -76497.991 0.077459739 152161.77 23300 0 -76497.991 0 -76497.991 0.06547051 152161.77 23400 0 -76497.991 0 -76497.991 0.11266715 152161.77 23500 0 -76497.991 0 -76497.991 0.070016728 152161.77 23600 0 -76497.991 0 -76497.991 0.1353335 152161.77 23700 0 -76497.991 0 -76497.991 0.022673152 152161.77 23800 0 -76497.991 0 -76497.991 0.054237689 152161.77 23900 0 -76497.991 0 -76497.991 0.05190343 152161.77 24000 0 -76497.991 0 -76497.991 0.046529324 152161.77 24100 0 -76497.991 0 -76497.991 0.06925593 152161.77 24200 0 -76497.991 0 -76497.991 0.14601758 152161.77 24300 0 -76497.991 0 -76497.991 0.068876103 152161.77 24400 0 -76497.991 0 -76497.991 0.10431757 152161.77 24500 0 -76497.991 0 -76497.991 0.071499898 152161.77 24600 0 -76497.991 0 -76497.991 0.25262505 152161.76 24700 0 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152161.77 26600 0 -76497.991 0 -76497.991 0.049803754 152161.77 26700 0 -76497.991 0 -76497.991 0.049414506 152161.77 26800 0 -76497.991 0 -76497.991 0.037830983 152161.77 26900 0 -76497.991 0 -76497.991 0.22952348 152161.76 27000 0 -76497.991 0 -76497.991 0.076553528 152161.77 27100 0 -76497.991 0 -76497.991 0.040306704 152161.77 27200 0 -76497.991 0 -76497.991 0.044234821 152161.77 27300 0 -76497.991 0 -76497.991 0.02128956 152161.78 27400 0 -76497.991 0 -76497.991 0.035716122 152161.77 27500 0 -76497.991 0 -76497.991 0.10057213 152161.77 27600 0 -76497.991 0 -76497.991 0.066092126 152161.77 27700 0 -76497.991 0 -76497.991 0.086147235 152161.77 27800 0 -76497.991 0 -76497.991 0.03507655 152161.78 27900 0 -76497.991 0 -76497.991 0.086261767 152161.77 28000 0 -76497.991 0 -76497.991 0.072045369 152161.77 28100 0 -76497.991 0 -76497.991 0.092448925 152161.77 28200 0 -76497.991 0 -76497.991 0.19334483 152161.77 28300 0 -76497.991 0 -76497.991 0.31896221 152161.76 28400 0 -76497.991 0 -76497.991 0.072677527 152161.77 28500 0 -76497.991 0 -76497.991 0.044150938 152161.78 28600 0 -76497.991 0 -76497.991 -0.0045150103 152161.78 28700 0 -76497.991 0 -76497.991 -0.034525614 152161.78 28746 0 -76497.991 0 -76497.991 -0.12658446 152161.78 Loop time of 351.715 on 32 procs for 26128 steps with 8640 atoms 81.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8005719 -76497.990923 -76497.990923 Force two-norm initial, final = 335.146 0.0239515 Force max component initial, final = 317.48 0.0213883 Final line search alpha, max atom move = 3.06753e-05 6.56093e-07 Iterations, force evaluations = 26128 57397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.72 | 216.07 | 228.51 | 64.5 | 61.43 Neigh | 35.366 | 76.619 | 89.776 | 218.8 | 21.78 Comm | 24.126 | 44.224 | 98.3 | 394.1 | 12.57 Output | 0.025194 | 0.025795 | 0.027635 | 0.3 | 0.01 Modify | 0.1023 | 0.14827 | 0.2139 | 7.9 | 0.04 Other | | 14.63 | | | 4.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 41932 Dangerous builds = 39934 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28746 0 -76497.991 0 -76497.991 -0.12658446 152161.78 28800 0 -76497.991 0 -76497.991 -0.0081103965 152161.78 28900 0 -76497.991 0 -76497.991 -0.0018542757 152161.78 29000 0 -76497.991 0 -76497.991 -0.13748919 152161.79 29100 0 -76497.991 0 -76497.991 0.015385063 152161.78 29200 0 -76497.991 0 -76497.991 -0.0046385743 152161.78 29204 0 -76497.991 0 -76497.991 -0.031244868 152161.78 Loop time of 6.9591 on 32 procs for 458 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.990923 -76497.9909247 -76497.9909247 Force two-norm initial, final = 0.0239683 0.0113131 Force max component initial, final = 0.0214098 0.00783629 Final line search alpha, max atom move = 0.000123841 9.70453e-07 Iterations, force evaluations = 458 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9555 | 5.0738 | 5.5627 | 25.2 | 72.91 Neigh | 0.21769 | 0.47132 | 0.55211 | 17.2 | 6.77 Comm | 0.43277 | 0.94052 | 2.2393 | 65.6 | 13.51 Output | 0.00048423 | 0.00049864 | 0.00053835 | 0.1 | 0.01 Modify | 0.0025287 | 0.0036093 | 0.0049925 | 1.2 | 0.05 Other | | 0.4694 | | | 6.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 258 Dangerous builds = 180 print "GAMMA: $a $b ${ener}" GAMMA: 3 3 -76497.9909247481 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 4*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-4y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.331 0 -76373.331 -528.30711 100 0 -76451.677 0 -76451.677 -1147.721 200 0 -76474.409 0 -76474.409 -2618.5039 300 0 -76490.472 0 -76490.472 -4267.0592 400 0 -76495.666 0 -76495.666 -2982.6174 500 0 -76497.596 0 -76497.596 -567.33666 600 0 -76497.69 0 -76497.69 208.31382 700 0 -76497.698 0 -76497.698 247.92969 800 0 -76497.704 0 -76497.704 405.37127 900 0 -76497.706 0 -76497.706 488.04259 1000 0 -76497.708 0 -76497.708 567.36408 1100 0 -76497.708 0 -76497.708 595.91053 1200 0 -76497.709 0 -76497.709 720.38576 1300 0 -76497.709 0 -76497.709 723.06315 1400 0 -76497.709 0 -76497.709 724.82489 1500 0 -76497.709 0 -76497.709 728.5873 1600 0 -76497.709 0 -76497.709 732.35869 1700 0 -76497.709 0 -76497.709 736.22287 1800 0 -76497.709 0 -76497.709 737.52646 1900 0 -76497.709 0 -76497.709 738.15941 2000 0 -76497.709 0 -76497.709 738.53983 2100 0 -76497.709 0 -76497.709 738.87951 2200 0 -76497.709 0 -76497.709 740.43374 2300 0 -76497.709 0 -76497.709 740.64475 2400 0 -76497.709 0 -76497.709 740.70417 2500 0 -76497.709 0 -76497.709 740.82971 2600 0 -76497.709 0 -76497.709 740.88777 2700 0 -76497.709 0 -76497.709 740.95005 2800 0 -76497.709 0 -76497.709 740.9725 2900 0 -76497.709 0 -76497.709 740.98965 3000 0 -76497.709 0 -76497.709 741.01177 3100 0 -76497.709 0 -76497.709 741.01176 3166 0 -76497.709 0 -76497.709 741.02532 Loop time of 48.3001 on 32 procs for 3166 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3309283 -76497.7093839 -76497.7093839 Force two-norm initial, final = 34.8726 9.93035e-05 Force max component initial, final = 3.71591 9.76762e-06 Final line search alpha, max atom move = 1 9.76762e-06 Iterations, force evaluations = 3166 11164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.433 | 39.808 | 44.064 | 87.4 | 82.42 Neigh | 0.0042191 | 0.009202 | 0.011072 | 2.4 | 0.02 Comm | 3.1597 | 7.0835 | 17.397 | 191.5 | 14.67 Output | 0.0030158 | 0.0030752 | 0.003319 | 0.1 | 0.01 Modify | 0.015976 | 0.028415 | 0.04464 | 5.7 | 0.06 Other | | 1.368 | | | 2.83 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.2 ave 39694 max 17786 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090149 Ave neighs/atom = 126.175 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3166 0 -76497.709 0 -76497.709 741.02532 3167 0 -76497.709 0 -76497.709 741.02555 Loop time of 0.0262083 on 32 procs for 1 steps with 8640 atoms 52.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7093839 -76497.7093839 -76497.7093839 Force two-norm initial, final = 9.93035e-05 8.97167e-05 Force max component initial, final = 9.76762e-06 2.73159e-05 Final line search alpha, max atom move = 1 2.73159e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080183 | 0.011342 | 0.01258 | 1.5 | 43.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085974 | 0.0020496 | 0.0052562 | 3.4 | 7.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 7.7114e-06 | 1.1921e-05 | 0.1 | 0.03 Other | | 0.01281 | | | 48.87 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3167 0 -76497.709 0 -76497.709 741.02555 152119.73 3200 0 -76497.9 0 -76497.9 -0.08570505 152161.46 3300 0 -76497.901 0 -76497.901 0.49336879 152161.37 3400 0 -76497.901 0 -76497.901 -1.5115887 152161.45 3500 0 -76497.901 0 -76497.901 -0.15334207 152161.44 3600 0 -76497.901 0 -76497.901 -0.053160074 152161.39 3700 0 -76497.901 0 -76497.901 -1.3630401 152161.51 3800 0 -76497.901 0 -76497.901 -0.069444375 152161.43 3900 0 -76497.901 0 -76497.901 1.1523409 152161.42 4000 0 -76497.901 0 -76497.901 0.71406544 152161.44 4100 0 -76497.901 0 -76497.901 -0.073084742 152161.49 4200 0 -76497.901 0 -76497.901 -1.6104543 152161.58 4300 0 -76497.901 0 -76497.901 -0.033093627 152161.53 4400 0 -76497.902 0 -76497.902 -0.19839867 152161.57 4500 0 -76497.902 0 -76497.902 0.62697668 152161.53 4600 0 -76497.902 0 -76497.902 0.1266897 152161.61 4700 0 -76497.902 0 -76497.902 0.20430399 152161.61 4800 0 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32600 0 -76497.902 0 -76497.902 -0.047574798 152162.01 32700 0 -76497.902 0 -76497.902 0.029879868 152162.01 32800 0 -76497.902 0 -76497.902 -0.03437784 152162.01 32900 0 -76497.902 0 -76497.902 0.14165103 152162 33000 0 -76497.902 0 -76497.902 -0.028339686 152162.01 33100 0 -76497.902 0 -76497.902 -0.0010200473 152162.01 33167 0 -76497.902 0 -76497.902 -0.00071508798 152162.01 Loop time of 403.733 on 32 procs for 30000 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.7093839 -76497.901936 -76497.901936 Force two-norm initial, final = 336.953 0.00530004 Force max component initial, final = 319.15 0.00416196 Final line search alpha, max atom move = 0.679162 0.00282665 Iterations, force evaluations = 30000 81753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.73 | 296.04 | 322.57 | 184.5 | 73.32 Neigh | 15.146 | 32.838 | 38.455 | 143.4 | 8.13 Comm | 26.003 | 55.051 | 131.73 | 505.6 | 13.64 Output | 0.029341 | 0.029796 | 0.032558 | 0.3 | 0.01 Modify | 0.1382 | 0.24197 | 0.37207 | 15.0 | 0.06 Other | | 19.54 | | | 4.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 17966 Dangerous builds = 12449 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33167 0 -76497.902 0 -76497.902 -0.00071508798 152162.01 33200 0 -76497.902 0 -76497.902 0.048985598 152162 33300 0 -76497.902 0 -76497.902 -0.64062239 152162.04 33400 0 -76497.902 0 -76497.902 -0.0025316447 152162.01 33500 0 -76497.902 0 -76497.902 -0.036301842 152162.01 33600 0 -76497.902 0 -76497.902 -0.0012339862 152162.01 33700 0 -76497.902 0 -76497.902 0.010952825 152162.01 33800 0 -76497.902 0 -76497.902 0.028066309 152162.01 33900 0 -76497.902 0 -76497.902 0.046669374 152162.01 34000 0 -76497.902 0 -76497.902 0.019428393 152162.01 34100 0 -76497.902 0 -76497.902 0.0041927559 152162.01 34200 0 -76497.902 0 -76497.902 0.00064376031 152162.01 34300 0 -76497.902 0 -76497.902 0.00043644722 152162.01 34400 0 -76497.902 0 -76497.902 -0.026350756 152162.01 34500 0 -76497.902 0 -76497.902 -0.01737114 152162.01 34600 0 -76497.902 0 -76497.902 0.015839339 152162.01 34700 0 -76497.902 0 -76497.902 -0.0022300625 152162.01 34800 0 -76497.902 0 -76497.902 -0.32764254 152162.03 34900 0 -76497.902 0 -76497.902 0.033810488 152162.01 35000 0 -76497.902 0 -76497.902 0.014339334 152162.01 35100 0 -76497.902 0 -76497.902 -0.011585534 152162.01 35200 0 -76497.902 0 -76497.902 0.01272621 152162.01 35300 0 -76497.902 0 -76497.902 0.00034573045 152162.01 35400 0 -76497.902 0 -76497.902 0.031804128 152162.01 35500 0 -76497.902 0 -76497.902 -0.011351367 152162.01 35600 0 -76497.902 0 -76497.902 0.14423446 152162 35700 0 -76497.902 0 -76497.902 0.0097586814 152162.01 35800 0 -76497.902 0 -76497.902 -0.04876452 152162.01 35802 0 -76497.902 0 -76497.902 3.7941925e-05 152162.01 Loop time of 31.0137 on 32 procs for 2635 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.901936 -76497.901936 -76497.901936 Force two-norm initial, final = 0.00529808 9.17075e-05 Force max component initial, final = 0.00415954 5.3776e-06 Final line search alpha, max atom move = 1 5.3776e-06 Iterations, force evaluations = 2635 6396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.797 | 23.074 | 25.207 | 54.0 | 74.40 Neigh | 0.96507 | 2.091 | 2.449 | 36.2 | 6.74 Comm | 1.9359 | 4.2543 | 10.278 | 143.1 | 13.72 Output | 0.0025876 | 0.0026672 | 0.0029039 | 0.1 | 0.01 Modify | 0.010206 | 0.017777 | 0.02921 | 4.4 | 0.06 Other | | 1.574 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17905 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 1144 Dangerous builds = 740 print "GAMMA: $a $b ${ener}" GAMMA: 3 4 -76497.9019360046 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 5*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-5y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.459 0 -76373.459 -590.42641 100 0 -76448.43 0 -76448.43 -903.41839 200 0 -76470.233 0 -76470.233 -2739.452 300 0 -76489.909 0 -76489.909 -4233.8436 400 0 -76494.974 0 -76494.974 -3279.4006 500 0 -76497.285 0 -76497.285 -933.2323 600 0 -76497.563 0 -76497.563 206.35317 700 0 -76497.572 0 -76497.572 366.79143 800 0 -76497.575 0 -76497.575 403.05351 900 0 -76497.581 0 -76497.581 665.10371 1000 0 -76497.581 0 -76497.581 680.56475 1100 0 -76497.581 0 -76497.581 690.71064 1200 0 -76497.581 0 -76497.581 721.09649 1300 0 -76497.581 0 -76497.581 726.25961 1400 0 -76497.581 0 -76497.581 729.89112 1500 0 -76497.581 0 -76497.581 741.84023 1600 0 -76497.581 0 -76497.581 742.86362 1700 0 -76497.581 0 -76497.581 743.56195 1800 0 -76497.581 0 -76497.581 744.70114 1900 0 -76497.581 0 -76497.581 744.59378 2000 0 -76497.581 0 -76497.581 744.47554 2038 0 -76497.581 0 -76497.581 744.30989 Loop time of 28.9253 on 32 procs for 2038 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.4590487 -76497.5813479 -76497.5813479 Force two-norm initial, final = 36.0538 8.53656e-05 Force max component initial, final = 3.71591 1.95602e-05 Final line search alpha, max atom move = 1 1.95602e-05 Iterations, force evaluations = 2038 6626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.979 | 23.664 | 26.279 | 67.5 | 81.81 Neigh | 0.0041618 | 0.0091816 | 0.011075 | 2.4 | 0.03 Comm | 1.9058 | 4.2658 | 10.157 | 144.0 | 14.75 Output | 0.0019209 | 0.0019626 | 0.0021257 | 0.1 | 0.01 Modify | 0.0096447 | 0.014968 | 0.022616 | 2.7 | 0.05 Other | | 0.9693 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.6 ave 39719 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090066 Ave neighs/atom = 126.165 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2038 0 -76497.581 0 -76497.581 744.30989 2039 0 -76497.581 0 -76497.581 744.30969 Loop time of 0.0260745 on 32 procs for 1 steps with 8640 atoms 50.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5813479 -76497.5813479 -76497.5813479 Force two-norm initial, final = 8.53656e-05 9.57591e-05 Force max component initial, final = 1.95602e-05 3.45166e-05 Final line search alpha, max atom move = 1 3.45166e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080638 | 0.011358 | 0.012714 | 1.5 | 43.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084186 | 0.0021037 | 0.0051491 | 3.4 | 8.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 9.2015e-06 | 1.502e-05 | 0.1 | 0.04 Other | | 0.0126 | | | 48.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2039 0 -76497.581 0 -76497.581 744.30969 152119.73 2100 0 -76497.774 0 -76497.774 4.5511723 152161.55 2200 0 -76497.775 0 -76497.775 -0.7592127 152161.57 2300 0 -76497.775 0 -76497.775 1.0199512 152161.55 2400 0 -76497.775 0 -76497.775 0.019722267 152161.53 2500 0 -76497.775 0 -76497.775 5.8490659 152161.38 2600 0 -76497.775 0 -76497.775 -0.038248519 152161.71 2700 0 -76497.775 0 -76497.775 -0.18456916 152161.72 2800 0 -76497.775 0 -76497.775 0.21021345 152161.77 2900 0 -76497.775 0 -76497.775 -1.052015 152161.88 3000 0 -76497.776 0 -76497.776 3.7459502 152161.68 3100 0 -76497.776 0 -76497.776 0.043614116 152161.87 3200 0 -76497.776 0 -76497.776 -0.02891681 152161.98 3300 0 -76497.776 0 -76497.776 -2.084444 152162.14 3400 0 -76497.776 0 -76497.776 0.2993172 152161.99 3500 0 -76497.776 0 -76497.776 -0.034071312 152162.02 3600 0 -76497.776 0 -76497.776 -0.47143059 152162.06 3700 0 -76497.776 0 -76497.776 -0.66268512 152162.07 3800 0 -76497.776 0 -76497.776 -0.092249556 152162.05 3900 0 -76497.776 0 -76497.776 0.14860467 152162.07 4000 0 -76497.776 0 -76497.776 0.0084546057 152162.11 4100 0 -76497.776 0 -76497.776 -0.63248896 152162.14 4200 0 -76497.776 0 -76497.776 0.021375997 152162.12 4300 0 -76497.776 0 -76497.776 0.38224455 152162.1 4400 0 -76497.776 0 -76497.776 0.23929114 152162.12 4500 0 -76497.776 0 -76497.776 0.48905257 152162.11 4600 0 -76497.776 0 -76497.776 0.97302343 152162.09 4700 0 -76497.776 0 -76497.776 0.0025295736 152162.24 4800 0 -76497.776 0 -76497.776 0.372344 152162.22 4900 0 -76497.776 0 -76497.776 -0.086413144 152162.24 5000 0 -76497.776 0 -76497.776 0.010900922 152162.23 5100 0 -76497.776 0 -76497.776 0.28481928 152162.22 5200 0 -76497.776 0 -76497.776 -0.060368595 152162.23 5300 0 -76497.776 0 -76497.776 -0.042076113 152162.23 5400 0 -76497.776 0 -76497.776 -0.45948844 152162.25 5500 0 -76497.776 0 -76497.776 0.0016887499 152162.22 5600 0 -76497.776 0 -76497.776 0.17605203 152162.21 5700 0 -76497.776 0 -76497.776 0.38414001 152162.19 5800 0 -76497.776 0 -76497.776 -0.03308597 152162.22 5900 0 -76497.776 0 -76497.776 -0.10925984 152162.22 6000 0 -76497.776 0 -76497.776 -0.1551582 152162.22 6100 0 -76497.776 0 -76497.776 0.0095542733 152162.21 6200 0 -76497.776 0 -76497.776 -0.038932975 152162.21 6300 0 -76497.776 0 -76497.776 0.0042230577 152162.21 6400 0 -76497.776 0 -76497.776 -0.011026342 152162.21 6500 0 -76497.776 0 -76497.776 0.0089637668 152162.21 6600 0 -76497.776 0 -76497.776 0.0062889662 152162.21 6700 0 -76497.776 0 -76497.776 -0.51287707 152162.24 6800 0 -76497.776 0 -76497.776 -0.542953 152162.23 6900 0 -76497.776 0 -76497.776 -0.03320545 152162.21 7000 0 -76497.776 0 -76497.776 0.27268536 152162.19 7100 0 -76497.776 0 -76497.776 0.26349546 152162.19 7200 0 -76497.776 0 -76497.776 0.10188085 152162.2 7300 0 -76497.776 0 -76497.776 0.098864839 152162.2 7400 0 -76497.776 0 -76497.776 0.40370322 152162.19 7500 0 -76497.776 0 -76497.776 0.28859896 152162.19 7600 0 -76497.776 0 -76497.776 0.026780718 152162.21 7700 0 -76497.776 0 -76497.776 -0.14923186 152162.22 7800 0 -76497.776 0 -76497.776 0.020774873 152162.21 7900 0 -76497.776 0 -76497.776 0.0030893863 152162.21 8000 0 -76497.776 0 -76497.776 0.0035592338 152162.21 8100 0 -76497.776 0 -76497.776 0.02880606 152162.21 8200 0 -76497.776 0 -76497.776 -0.10492052 152162.22 8300 0 -76497.776 0 -76497.776 0.061183839 152162.21 8400 0 -76497.776 0 -76497.776 -0.042376921 152162.22 8500 0 -76497.776 0 -76497.776 -0.11829177 152162.22 8600 0 -76497.776 0 -76497.776 -0.025480778 152162.22 8700 0 -76497.776 0 -76497.776 0.082727191 152162.21 8800 0 -76497.776 0 -76497.776 0.0069762559 152162.22 8900 0 -76497.776 0 -76497.776 -0.0096741138 152162.22 9000 0 -76497.776 0 -76497.776 0.0025545156 152162.22 9100 0 -76497.776 0 -76497.776 -0.054361778 152162.22 9200 0 -76497.776 0 -76497.776 -0.0041119069 152162.22 9300 0 -76497.776 0 -76497.776 0.13539226 152162.21 9400 0 -76497.776 0 -76497.776 0.085959068 152162.21 9500 0 -76497.776 0 -76497.776 3.1239225e-05 152162.22 9600 0 -76497.776 0 -76497.776 0.010079393 152162.22 9700 0 -76497.776 0 -76497.776 0.039023274 152162.22 9800 0 -76497.776 0 -76497.776 -0.0064330807 152162.22 9900 0 -76497.776 0 -76497.776 -0.22042522 152162.23 10000 0 -76497.776 0 -76497.776 -0.66077396 152162.25 10100 0 -76497.776 0 -76497.776 -0.067587643 152162.22 10200 0 -76497.776 0 -76497.776 0.0035280372 152162.22 10300 0 -76497.776 0 -76497.776 0.036654992 152162.22 10400 0 -76497.776 0 -76497.776 -0.0032902617 152162.22 10500 0 -76497.776 0 -76497.776 -0.0068053302 152162.22 10600 0 -76497.776 0 -76497.776 -0.061374697 152162.22 10700 0 -76497.776 0 -76497.776 0.0065684174 152162.22 10800 0 -76497.776 0 -76497.776 0.030826163 152162.22 10900 0 -76497.776 0 -76497.776 -0.0010118623 152162.22 11000 0 -76497.776 0 -76497.776 -0.037709186 152162.22 11100 0 -76497.776 0 -76497.776 0.14837464 152162.21 11200 0 -76497.776 0 -76497.776 -0.018845043 152162.22 11300 0 -76497.776 0 -76497.776 0.065839199 152162.22 11400 0 -76497.776 0 -76497.776 0.016597512 152162.22 11500 0 -76497.776 0 -76497.776 0.69127462 152162.18 11600 0 -76497.776 0 -76497.776 -0.065570084 152162.22 11700 0 -76497.776 0 -76497.776 -0.003257725 152162.22 11800 0 -76497.776 0 -76497.776 -0.0075095094 152162.22 11900 0 -76497.776 0 -76497.776 -0.098046021 152162.22 12000 0 -76497.776 0 -76497.776 0.001510475 152162.22 12100 0 -76497.776 0 -76497.776 0.044994777 152162.22 12200 0 -76497.776 0 -76497.776 -0.097914136 152162.22 12300 0 -76497.776 0 -76497.776 -0.0029120749 152162.22 12400 0 -76497.776 0 -76497.776 0.016084211 152162.22 12500 0 -76497.776 0 -76497.776 -0.07583039 152162.22 12600 0 -76497.776 0 -76497.776 0.079148701 152162.21 12700 0 -76497.776 0 -76497.776 0.010557163 152162.22 12800 0 -76497.776 0 -76497.776 0.14418966 152162.21 12900 0 -76497.776 0 -76497.776 0.0013882094 152162.22 13000 0 -76497.776 0 -76497.776 -0.00070517716 152162.22 13100 0 -76497.776 0 -76497.776 0.026392594 152162.22 13200 0 -76497.776 0 -76497.776 -0.010742149 152162.22 13300 0 -76497.776 0 -76497.776 -0.014885847 152162.22 13400 0 -76497.776 0 -76497.776 -0.0013406514 152162.22 13500 0 -76497.776 0 -76497.776 -0.00066427348 152162.22 13600 0 -76497.776 0 -76497.776 0.0081613909 152162.22 13700 0 -76497.776 0 -76497.776 0.054700323 152162.22 13800 0 -76497.776 0 -76497.776 0.010618578 152162.22 13900 0 -76497.776 0 -76497.776 -0.1906091 152162.23 14000 0 -76497.776 0 -76497.776 0.00028710245 152162.22 14100 0 -76497.776 0 -76497.776 -0.21930378 152162.23 14200 0 -76497.776 0 -76497.776 -0.0019443655 152162.22 14300 0 -76497.776 0 -76497.776 0.024999846 152162.22 14400 0 -76497.776 0 -76497.776 0.10155191 152162.21 14500 0 -76497.776 0 -76497.776 -0.0072235993 152162.22 14600 0 -76497.776 0 -76497.776 -0.0013183067 152162.22 14700 0 -76497.776 0 -76497.776 0.011958992 152162.22 14800 0 -76497.776 0 -76497.776 -0.12107037 152162.23 14900 0 -76497.776 0 -76497.776 -0.051951382 152162.22 15000 0 -76497.776 0 -76497.776 -0.0029499998 152162.22 15100 0 -76497.776 0 -76497.776 -0.0042981046 152162.22 15200 0 -76497.776 0 -76497.776 -0.034704693 152162.22 15300 0 -76497.776 0 -76497.776 -0.026845581 152162.22 15400 0 -76497.776 0 -76497.776 -0.0093899957 152162.22 15500 0 -76497.776 0 -76497.776 -0.014439585 152162.22 15600 0 -76497.776 0 -76497.776 0.0054483078 152162.22 15700 0 -76497.776 0 -76497.776 -0.0026897041 152162.22 15800 0 -76497.776 0 -76497.776 0.060346769 152162.22 15900 0 -76497.776 0 -76497.776 -0.11684236 152162.23 16000 0 -76497.776 0 -76497.776 0.19814885 152162.21 16100 0 -76497.776 0 -76497.776 -0.00078557824 152162.22 16200 0 -76497.776 0 -76497.776 -0.21473689 152162.23 16300 0 -76497.776 0 -76497.776 0.046256979 152162.22 16400 0 -76497.776 0 -76497.776 0.10402461 152162.21 16500 0 -76497.776 0 -76497.776 -0.001065037 152162.22 16600 0 -76497.776 0 -76497.776 -0.28908111 152162.23 16700 0 -76497.776 0 -76497.776 0.013273821 152162.22 16800 0 -76497.776 0 -76497.776 0.024513171 152162.22 16900 0 -76497.776 0 -76497.776 -0.0089011579 152162.22 17000 0 -76497.776 0 -76497.776 -0.10616733 152162.22 17100 0 -76497.776 0 -76497.776 0.15176017 152162.21 17200 0 -76497.776 0 -76497.776 0.10039833 152162.21 17300 0 -76497.776 0 -76497.776 0.0033646267 152162.22 17400 0 -76497.776 0 -76497.776 -0.019431719 152162.22 17500 0 -76497.776 0 -76497.776 -0.014443 152162.22 17600 0 -76497.776 0 -76497.776 0.01086093 152162.22 17700 0 -76497.776 0 -76497.776 -0.0035453006 152162.22 17800 0 -76497.776 0 -76497.776 -0.0063490265 152162.22 17900 0 -76497.776 0 -76497.776 0.023040004 152162.22 18000 0 -76497.776 0 -76497.776 0.032191587 152162.22 18100 0 -76497.776 0 -76497.776 0.017143111 152162.22 18200 0 -76497.776 0 -76497.776 0.23601354 152162.21 18300 0 -76497.776 0 -76497.776 -0.056743271 152162.22 18400 0 -76497.776 0 -76497.776 -0.013445569 152162.22 18500 0 -76497.776 0 -76497.776 -0.0078108187 152162.22 18600 0 -76497.776 0 -76497.776 0.012814931 152162.22 18700 0 -76497.776 0 -76497.776 -0.023218188 152162.22 18800 0 -76497.776 0 -76497.776 -0.0097564249 152162.22 18900 0 -76497.776 0 -76497.776 -0.27561301 152162.23 19000 0 -76497.776 0 -76497.776 -0.0071988481 152162.22 19100 0 -76497.776 0 -76497.776 -0.0038294071 152162.22 19200 0 -76497.776 0 -76497.776 0.037678896 152162.22 19300 0 -76497.776 0 -76497.776 0.027716442 152162.22 19400 0 -76497.776 0 -76497.776 0.15286904 152162.21 19500 0 -76497.776 0 -76497.776 -0.0018703597 152162.22 19600 0 -76497.776 0 -76497.776 -0.0019325323 152162.22 19700 0 -76497.776 0 -76497.776 -0.045738089 152162.22 19800 0 -76497.776 0 -76497.776 0.00044027338 152162.22 19900 0 -76497.776 0 -76497.776 0.0040226828 152162.22 20000 0 -76497.776 0 -76497.776 -0.02807318 152162.22 20100 0 -76497.776 0 -76497.776 0.0052683725 152162.22 20200 0 -76497.776 0 -76497.776 0.0061590417 152162.22 20300 0 -76497.776 0 -76497.776 -0.17547554 152162.23 20400 0 -76497.776 0 -76497.776 -0.0011640284 152162.22 20500 0 -76497.776 0 -76497.776 0.00097315466 152162.22 20600 0 -76497.776 0 -76497.776 0.00042637735 152162.22 20700 0 -76497.776 0 -76497.776 -0.00069986036 152162.22 20800 0 -76497.776 0 -76497.776 -0.0074197115 152162.22 20900 0 -76497.776 0 -76497.776 0.0062736404 152162.23 21000 0 -76497.776 0 -76497.776 0.0015431838 152162.22 21100 0 -76497.776 0 -76497.776 0.011482607 152162.22 21200 0 -76497.776 0 -76497.776 0.023807843 152162.22 21300 0 -76497.776 0 -76497.776 -0.016735088 152162.22 21400 0 -76497.776 0 -76497.776 0.00040916693 152162.22 21500 0 -76497.776 0 -76497.776 -0.038309757 152162.22 21600 0 -76497.776 0 -76497.776 -0.0032932662 152162.22 21700 0 -76497.776 0 -76497.776 -0.003129574 152162.22 21800 0 -76497.776 0 -76497.776 0.25028523 152162.22 21838 0 -76497.776 0 -76497.776 0.00015841436 152162.22 Loop time of 276.132 on 32 procs for 19799 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5813479 -76497.7758658 -76497.7758658 Force two-norm initial, final = 338.569 9.28736e-05 Force max component initial, final = 320.664 3.65948e-05 Final line search alpha, max atom move = 1 3.65948e-05 Iterations, force evaluations = 19799 55837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.79 | 202.56 | 220.38 | 152.1 | 73.36 Neigh | 10.176 | 22.429 | 26.271 | 118.5 | 8.12 Comm | 17.626 | 37.518 | 88.635 | 417.6 | 13.59 Output | 0.019233 | 0.019556 | 0.021072 | 0.2 | 0.01 Modify | 0.091981 | 0.17451 | 0.28266 | 14.3 | 0.06 Other | | 13.43 | | | 4.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 12286 Dangerous builds = 8541 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21838 0 -76497.776 0 -76497.776 0.00015841436 152162.22 21900 0 -76497.776 0 -76497.776 0.00036359651 152162.22 21991 0 -76497.776 0 -76497.776 -0.00025687166 152162.22 Loop time of 1.73991 on 32 procs for 153 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7758658 -76497.7758658 -76497.7758658 Force two-norm initial, final = 9.28703e-05 8.39501e-05 Force max component initial, final = 3.65893e-05 4.28121e-05 Final line search alpha, max atom move = 1 4.28121e-05 Iterations, force evaluations = 153 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97904 | 1.2817 | 1.4049 | 13.4 | 73.66 Neigh | 0.039891 | 0.087841 | 0.10277 | 7.4 | 5.05 Comm | 0.10702 | 0.23467 | 0.5576 | 33.5 | 13.49 Output | 9.0837e-05 | 9.7036e-05 | 0.000103 | 0.0 | 0.01 Modify | 0.0006454 | 0.0011513 | 0.0018847 | 1.1 | 0.07 Other | | 0.1345 | | | 7.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 48 Dangerous builds = 32 print "GAMMA: $a $b ${ener}" GAMMA: 3 5 -76497.7758657834 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 6*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-6y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.398 0 -76373.398 -621.16822 100 0 -76457.467 0 -76457.467 -2581.3007 200 0 -76489.7 0 -76489.7 -4313.8691 300 0 -76492.886 0 -76492.886 -3496.4925 400 0 -76493.616 0 -76493.616 -2999.5768 500 0 -76495.55 0 -76495.55 -847.11717 600 0 -76496.162 0 -76496.162 794.89027 700 0 -76496.19 0 -76496.19 890.02097 800 0 -76496.194 0 -76496.194 869.52123 900 0 -76496.195 0 -76496.195 861.20378 1000 0 -76496.197 0 -76496.197 855.59959 1100 0 -76496.199 0 -76496.199 852.74544 1200 0 -76496.199 0 -76496.199 852.64932 1300 0 -76496.2 0 -76496.2 848.34652 1400 0 -76496.2 0 -76496.2 848.48961 1500 0 -76496.2 0 -76496.2 848.00418 1600 0 -76496.2 0 -76496.2 847.17841 1700 0 -76496.2 0 -76496.2 845.04875 1800 0 -76496.2 0 -76496.2 845.02882 1900 0 -76496.2 0 -76496.2 845.16135 2000 0 -76496.2 0 -76496.2 845.41778 2100 0 -76496.2 0 -76496.2 845.59949 2200 0 -76496.2 0 -76496.2 845.67939 2300 0 -76496.2 0 -76496.2 845.9376 2400 0 -76496.2 0 -76496.2 846.00648 2500 0 -76496.2 0 -76496.2 846.06055 2582 0 -76496.2 0 -76496.2 846.09248 Loop time of 41.4484 on 32 procs for 2582 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3975734 -76496.1998631 -76496.1998631 Force two-norm initial, final = 37.4154 6.84197e-05 Force max component initial, final = 3.71591 1.25443e-05 Final line search alpha, max atom move = 1 1.25443e-05 Iterations, force evaluations = 2582 9597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.577 | 34.057 | 37.813 | 80.4 | 82.17 Neigh | 0.0033288 | 0.007317 | 0.0088649 | 2.1 | 0.02 Comm | 2.6218 | 6.0025 | 14.479 | 175.2 | 14.48 Output | 0.0023766 | 0.0024226 | 0.0025887 | 0.1 | 0.01 Modify | 0.014491 | 0.019126 | 0.024909 | 2.1 | 0.05 Other | | 1.361 | | | 3.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2539.12 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.3 ave 39735 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090474 Ave neighs/atom = 126.212 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2582 0 -76496.2 0 -76496.2 846.09248 2583 0 -76496.2 0 -76496.2 846.09251 Loop time of 0.0274793 on 32 procs for 1 steps with 8640 atoms 50.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.1998631 -76496.1998631 -76496.1998631 Force two-norm initial, final = 6.84197e-05 8.76659e-05 Force max component initial, final = 1.25443e-05 3.84114e-05 Final line search alpha, max atom move = 1 3.84114e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008004 | 0.011277 | 0.012474 | 1.5 | 41.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081706 | 0.0019681 | 0.0051601 | 3.5 | 7.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.0781e-06 | 1.2159e-05 | 0.1 | 0.03 Other | | 0.01423 | | | 51.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2534.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2583 0 -76496.2 0 -76496.2 846.09251 152119.73 2600 0 -76496.417 0 -76496.417 82.652205 152162.31 2700 0 -76496.419 0 -76496.419 -2.6804993 152166.78 2800 0 -76496.419 0 -76496.419 -0.25682264 152166.6 2900 0 -76496.419 0 -76496.419 -2.9405444 152167.35 3000 0 -76496.42 0 -76496.42 -0.2217317 152166.75 3100 0 -76496.42 0 -76496.42 -1.3302699 152166.93 3200 0 -76496.42 0 -76496.42 14.063915 152166.07 3300 0 -76496.42 0 -76496.42 0.16891133 152166.86 3400 0 -76496.421 0 -76496.421 -0.38017201 152166.91 3500 0 -76496.421 0 -76496.421 0.061900507 152167.05 3600 0 -76496.421 0 -76496.421 -0.34570231 152167.11 3700 0 -76496.421 0 -76496.421 0.27236945 152167.1 3800 0 -76496.421 0 -76496.421 2.3473188 152167.03 3900 0 -76496.421 0 -76496.421 2.1743821 152167.04 4000 0 -76496.422 0 -76496.422 -0.22976788 152167.22 4100 0 -76496.422 0 -76496.422 -2.8806751 152167.79 4200 0 -76496.423 0 -76496.423 -0.089053317 152167.62 4300 0 -76496.423 0 -76496.423 0.45861213 152167.57 4400 0 -76496.423 0 -76496.423 1.9492915 152167.5 4500 0 -76496.423 0 -76496.423 0.69408001 152167.57 4600 0 -76496.423 0 -76496.423 0.53861427 152167.6 4700 0 -76496.423 0 -76496.423 2.2167796 152167.51 4800 0 -76496.423 0 -76496.423 0.011444607 152167.63 4900 0 -76496.423 0 -76496.423 -1.1028799 152167.7 5000 0 -76496.423 0 -76496.423 0.069945157 152167.65 5100 0 -76496.423 0 -76496.423 0.37874756 152167.63 5200 0 -76496.424 0 -76496.424 5.9976842 152167.39 5300 0 -76496.424 0 -76496.424 -0.025550564 152167.69 5400 0 -76496.424 0 -76496.424 2.1115868 152167.62 5500 0 -76496.424 0 -76496.424 -0.38920787 152167.71 5600 0 -76496.424 0 -76496.424 -0.064860363 152167.72 5700 0 -76496.424 0 -76496.424 0.025339609 152167.71 5800 0 -76496.424 0 -76496.424 0.050706721 152167.71 5900 0 -76496.424 0 -76496.424 -2.1371079 152167.78 6000 0 -76496.424 0 -76496.424 2.9065968 152167.5 6100 0 -76496.424 0 -76496.424 0.71719562 152167.58 6200 0 -76496.424 0 -76496.424 0.085027525 152167.62 6300 0 -76496.424 0 -76496.424 0.29026011 152167.63 6400 0 -76496.424 0 -76496.424 0.3107111 152167.64 6500 0 -76496.424 0 -76496.424 0.11815233 152167.68 6600 0 -76496.424 0 -76496.424 0.208373 152167.69 6700 0 -76496.424 0 -76496.424 0.40208893 152167.68 6800 0 -76496.424 0 -76496.424 -0.7348317 152167.74 6900 0 -76496.424 0 -76496.424 -0.64366545 152167.73 7000 0 -76496.424 0 -76496.424 -1.150683 152167.76 7100 0 -76496.424 0 -76496.424 -0.25684419 152167.72 7200 0 -76496.424 0 -76496.424 0.027420607 152167.7 7300 0 -76496.424 0 -76496.424 -0.018301909 152167.7 7400 0 -76496.424 0 -76496.424 -0.10666581 152167.71 7500 0 -76496.424 0 -76496.424 0.56492945 152167.67 7600 0 -76496.424 0 -76496.424 0.047140363 152167.7 7700 0 -76496.424 0 -76496.424 0.033799611 152167.7 7800 0 -76496.424 0 -76496.424 -0.69434501 152167.74 7900 0 -76496.424 0 -76496.424 0.11498875 152167.7 8000 0 -76496.424 0 -76496.424 -0.0026337861 152167.7 8100 0 -76496.424 0 -76496.424 -0.8837933 152167.75 8200 0 -76496.424 0 -76496.424 -0.060398568 152167.71 8300 0 -76496.424 0 -76496.424 0.0082861648 152167.7 8400 0 -76496.424 0 -76496.424 -0.18860562 152167.71 8500 0 -76496.424 0 -76496.424 -0.038937997 152167.7 8600 0 -76496.424 0 -76496.424 0.15382118 152167.7 8700 0 -76496.424 0 -76496.424 0.094292781 152167.7 8800 0 -76496.424 0 -76496.424 0.051586539 152167.7 8900 0 -76496.424 0 -76496.424 0.17498599 152167.7 9000 0 -76496.424 0 -76496.424 -0.24197181 152167.72 9100 0 -76496.424 0 -76496.424 -0.02016587 152167.71 9200 0 -76496.424 0 -76496.424 -0.46863049 152167.74 9300 0 -76496.424 0 -76496.424 -2.0862849 152167.82 9400 0 -76496.424 0 -76496.424 0.015524899 152167.7 9500 0 -76496.424 0 -76496.424 0.0051009136 152167.7 9600 0 -76496.424 0 -76496.424 0.011489108 152167.71 9700 0 -76496.424 0 -76496.424 0.074695605 152167.7 9800 0 -76496.424 0 -76496.424 0.039648244 152167.7 9900 0 -76496.424 0 -76496.424 3.1149981e-05 152167.7 10000 0 -76496.424 0 -76496.424 0.002959886 152167.71 10100 0 -76496.424 0 -76496.424 -0.041143842 152167.69 10200 0 -76496.424 0 -76496.424 -0.014077021 152167.71 10300 0 -76496.424 0 -76496.424 -0.19170165 152167.72 10400 0 -76496.424 0 -76496.424 0.0033542174 152167.71 10500 0 -76496.424 0 -76496.424 -0.083882655 152167.71 10600 0 -76496.424 0 -76496.424 0.0072388369 152167.71 10700 0 -76496.424 0 -76496.424 -0.02934793 152167.71 10800 0 -76496.424 0 -76496.424 -0.007362682 152167.71 10900 0 -76496.424 0 -76496.424 -0.13970031 152167.71 11000 0 -76496.424 0 -76496.424 0.015827736 152167.71 11100 0 -76496.424 0 -76496.424 -0.014856422 152167.71 11200 0 -76496.424 0 -76496.424 0.060843179 152167.7 11300 0 -76496.424 0 -76496.424 0.057950464 152167.7 11400 0 -76496.424 0 -76496.424 0.010700562 152167.71 11500 0 -76496.424 0 -76496.424 0.49628641 152167.68 11600 0 -76496.424 0 -76496.424 0.020290492 152167.71 11700 0 -76496.424 0 -76496.424 -0.29259126 152167.72 11800 0 -76496.424 0 -76496.424 -0.0004601998 152167.71 11900 0 -76496.424 0 -76496.424 -0.12328769 152167.71 12000 0 -76496.424 0 -76496.424 -0.10185626 152167.71 12100 0 -76496.424 0 -76496.424 0.062078981 152167.7 12200 0 -76496.424 0 -76496.424 -0.0017627146 152167.71 12300 0 -76496.424 0 -76496.424 -0.16262062 152167.72 12400 0 -76496.424 0 -76496.424 -0.052733304 152167.71 12500 0 -76496.424 0 -76496.424 0.002890521 152167.71 12600 0 -76496.424 0 -76496.424 -0.0067397881 152167.71 12700 0 -76496.424 0 -76496.424 -0.0038549893 152167.71 12800 0 -76496.424 0 -76496.424 0.0058865101 152167.71 12900 0 -76496.424 0 -76496.424 -0.0011786539 152167.71 13000 0 -76496.424 0 -76496.424 -4.15155 152167.97 13100 0 -76496.424 0 -76496.424 -0.035414148 152167.71 13200 0 -76496.424 0 -76496.424 0.026743328 152167.71 13300 0 -76496.424 0 -76496.424 -0.00079949187 152167.71 13400 0 -76496.424 0 -76496.424 -0.015859651 152167.71 13500 0 -76496.424 0 -76496.424 -0.0016337977 152167.71 13600 0 -76496.424 0 -76496.424 0.13820044 152167.7 13700 0 -76496.424 0 -76496.424 -0.033890434 152167.71 13800 0 -76496.424 0 -76496.424 -0.001782918 152167.71 13900 0 -76496.424 0 -76496.424 -0.10272998 152167.71 14000 0 -76496.424 0 -76496.424 -0.012041281 152167.71 14100 0 -76496.424 0 -76496.424 0.028532726 152167.71 14200 0 -76496.424 0 -76496.424 -0.00076369102 152167.71 14300 0 -76496.424 0 -76496.424 -0.024581503 152167.71 14400 0 -76496.424 0 -76496.424 -0.0061920597 152167.71 14500 0 -76496.424 0 -76496.424 -0.0057745181 152167.71 14600 0 -76496.424 0 -76496.424 -0.14316825 152167.72 14700 0 -76496.424 0 -76496.424 0.025516069 152167.71 14800 0 -76496.424 0 -76496.424 0.0010327357 152167.71 14900 0 -76496.424 0 -76496.424 0.0089891375 152167.71 15000 0 -76496.424 0 -76496.424 0.079933907 152167.71 15100 0 -76496.424 0 -76496.424 -0.00095605633 152167.71 15200 0 -76496.424 0 -76496.424 0.011101855 152167.71 15300 0 -76496.424 0 -76496.424 -0.0014297209 152167.71 15400 0 -76496.424 0 -76496.424 -0.0012366831 152167.71 15500 0 -76496.424 0 -76496.424 0.011125797 152167.71 15600 0 -76496.424 0 -76496.424 -0.14289414 152167.72 15700 0 -76496.424 0 -76496.424 -0.00088362479 152167.71 15800 0 -76496.424 0 -76496.424 0.15301332 152167.7 15900 0 -76496.424 0 -76496.424 0.0010383153 152167.71 16000 0 -76496.424 0 -76496.424 -0.07977432 152167.71 16100 0 -76496.424 0 -76496.424 0.0085166934 152167.71 16200 0 -76496.424 0 -76496.424 -0.0057220343 152167.71 16300 0 -76496.424 0 -76496.424 0.025712327 152167.71 16400 0 -76496.424 0 -76496.424 0.0025766621 152167.71 16500 0 -76496.424 0 -76496.424 -0.12935701 152167.72 16600 0 -76496.424 0 -76496.424 -0.024081391 152167.71 16700 0 -76496.424 0 -76496.424 0.014777123 152167.71 16800 0 -76496.424 0 -76496.424 0.041283152 152167.71 16891 0 -76496.424 0 -76496.424 -0.010054473 152167.71 Loop time of 206.034 on 32 procs for 14308 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.1998631 -76496.4244695 -76496.4244695 Force two-norm initial, final = 362.358 0.0017168 Force max component initial, final = 346.626 0.00104972 Final line search alpha, max atom move = 0.00390625 4.10045e-06 Iterations, force evaluations = 14308 41200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.66 | 149.24 | 162.5 | 125.4 | 72.43 Neigh | 8.6118 | 18.696 | 22.325 | 106.8 | 9.07 Comm | 13.216 | 27.455 | 64.429 | 351.4 | 13.33 Output | 0.014121 | 0.014319 | 0.015382 | 0.2 | 0.01 Modify | 0.057905 | 0.08333 | 0.12153 | 5.8 | 0.04 Other | | 10.55 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532.88 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 10380 Dangerous builds = 7710 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16891 0 -76496.424 0 -76496.424 -0.010054473 152167.71 16900 0 -76496.424 0 -76496.424 0.0069289363 152167.71 17000 0 -76496.424 0 -76496.424 -0.0066074829 152167.71 17100 0 -76496.424 0 -76496.424 0.01063621 152167.71 17200 0 -76496.424 0 -76496.424 -0.001142534 152167.71 17300 0 -76496.424 0 -76496.424 -0.0065577303 152167.71 17400 0 -76496.424 0 -76496.424 -0.0068551457 152167.71 17500 0 -76496.424 0 -76496.424 0.031760097 152167.71 17600 0 -76496.424 0 -76496.424 -0.0051249349 152167.71 17700 0 -76496.424 0 -76496.424 -0.008617023 152167.71 17736 0 -76496.424 0 -76496.424 -0.0001336218 152167.71 Loop time of 10.0772 on 32 procs for 845 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.4244695 -76496.4244708 -76496.4244708 Force two-norm initial, final = 0.00171678 8.4311e-05 Force max component initial, final = 0.00104953 3.24447e-05 Final line search alpha, max atom move = 1 3.24447e-05 Iterations, force evaluations = 845 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7611 | 7.3947 | 8.056 | 30.2 | 73.38 Neigh | 0.32185 | 0.699 | 0.83457 | 20.7 | 6.94 Comm | 0.64118 | 1.3533 | 3.2284 | 80.2 | 13.43 Output | 0.00084877 | 0.00089519 | 0.00096607 | 0.1 | 0.01 Modify | 0.0028193 | 0.0051068 | 0.0074592 | 2.3 | 0.05 Other | | 0.6242 | | | 6.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532.88 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 388 Dangerous builds = 263 print "GAMMA: $a $b ${ener}" GAMMA: 3 6 -76496.4244707587 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 7*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-7y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.613 0 -76372.613 -494.84833 100 0 -76462.465 0 -76462.465 -2775.6441 200 0 -76490.199 0 -76490.199 -4393.5671 300 0 -76493.412 0 -76493.412 -3608.0882 400 0 -76495.211 0 -76495.211 -2091.3995 500 0 -76496.61 0 -76496.61 491.84601 600 0 -76496.698 0 -76496.698 875.3417 700 0 -76496.709 0 -76496.709 853.11856 800 0 -76496.712 0 -76496.712 853.61182 900 0 -76496.726 0 -76496.726 836.95675 1000 0 -76496.726 0 -76496.726 838.8552 1100 0 -76496.727 0 -76496.727 839.3616 1200 0 -76496.727 0 -76496.727 838.94783 1300 0 -76496.727 0 -76496.727 835.0435 1400 0 -76496.727 0 -76496.727 834.4746 1500 0 -76496.727 0 -76496.727 833.73373 1600 0 -76496.727 0 -76496.727 832.60451 1700 0 -76496.727 0 -76496.727 832.23989 1800 0 -76496.727 0 -76496.727 832.0035 1900 0 -76496.727 0 -76496.727 832.22613 2000 0 -76496.727 0 -76496.727 832.21149 2100 0 -76496.727 0 -76496.727 832.32022 2200 0 -76496.727 0 -76496.727 832.13324 2300 0 -76496.727 0 -76496.727 832.15574 2400 0 -76496.727 0 -76496.727 832.14453 2500 0 -76496.727 0 -76496.727 832.13871 2600 0 -76496.727 0 -76496.727 832.09516 2700 0 -76496.727 0 -76496.727 832.11616 2800 0 -76496.727 0 -76496.727 832.09676 2900 0 -76496.727 0 -76496.727 832.07855 3000 0 -76496.727 0 -76496.727 832.0635 3035 0 -76496.727 0 -76496.727 832.05641 Loop time of 47.7095 on 32 procs for 3035 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.6127076 -76496.7273065 -76496.7273065 Force two-norm initial, final = 38.4821 9.76635e-05 Force max component initial, final = 3.71591 1.25891e-05 Final line search alpha, max atom move = 1 1.25891e-05 Iterations, force evaluations = 3035 11094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.284 | 39.276 | 43.667 | 86.3 | 82.32 Neigh | 0.003325 | 0.0073163 | 0.0088618 | 2.1 | 0.02 Comm | 2.9327 | 6.8682 | 16.789 | 189.1 | 14.40 Output | 0.0028203 | 0.0029663 | 0.0031991 | 0.1 | 0.01 Modify | 0.016681 | 0.02381 | 0.029029 | 2.2 | 0.05 Other | | 1.532 | | | 3.21 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.5 ave 39731 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090385 Ave neighs/atom = 126.202 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3035 0 -76496.727 0 -76496.727 832.05641 3037 0 -76496.727 0 -76496.727 832.05611 Loop time of 0.0336796 on 32 procs for 2 steps with 8640 atoms 61.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.7273065 -76496.7273065 -76496.7273065 Force two-norm initial, final = 9.76635e-05 6.10823e-05 Force max component initial, final = 1.25891e-05 8.14722e-06 Final line search alpha, max atom move = 1 8.14722e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013045 | 0.018269 | 0.020207 | 1.9 | 54.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013692 | 0.0031699 | 0.008178 | 4.3 | 9.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.1936e-05 | 1.812e-05 | 0.1 | 0.04 Other | | 0.01223 | | | 36.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.75 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39753 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3037 0 -76496.727 0 -76496.727 832.05611 152119.73 3100 0 -76496.94 0 -76496.94 -1.3503608 152166.11 3200 0 -76496.94 0 -76496.94 -3.1274739 152166.17 3300 0 -76496.941 0 -76496.941 -2.8074345 152166.13 3400 0 -76496.941 0 -76496.941 0.86194725 152165.93 3500 0 -76496.941 0 -76496.941 0.57894998 152165.98 3600 0 -76496.941 0 -76496.941 0.16559283 152166.09 3700 0 -76496.941 0 -76496.941 0.13969965 152166.04 3800 0 -76496.941 0 -76496.941 2.2033714 152165.87 3900 0 -76496.941 0 -76496.941 4.0524592 152165.93 4000 0 -76496.942 0 -76496.942 -0.41450563 152166.25 4100 0 -76496.942 0 -76496.942 -0.17519166 152166.17 4200 0 -76496.942 0 -76496.942 0.15565773 152166.36 4300 0 -76496.943 0 -76496.943 0.40270778 152166.54 4400 0 -76496.943 0 -76496.943 3.214292 152166.42 4500 0 -76496.943 0 -76496.943 -0.20559337 152166.61 4600 0 -76496.943 0 -76496.943 0.063895154 152166.59 4700 0 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152167.3 30700 0 -76496.946 0 -76496.946 0.01376809 152167.3 30800 0 -76496.946 0 -76496.946 -0.026596663 152167.31 30900 0 -76496.946 0 -76496.946 -0.092722278 152167.31 31000 0 -76496.946 0 -76496.946 0.024436013 152167.3 31100 0 -76496.946 0 -76496.946 -0.0022645864 152167.3 31200 0 -76496.946 0 -76496.946 0.039676457 152167.3 31300 0 -76496.946 0 -76496.946 0.071163125 152167.3 31400 0 -76496.946 0 -76496.946 -0.015678299 152167.3 31500 0 -76496.946 0 -76496.946 -0.018074458 152167.3 31600 0 -76496.946 0 -76496.946 -0.004594109 152167.3 31700 0 -76496.946 0 -76496.946 -0.013831492 152167.3 31800 0 -76496.946 0 -76496.946 -0.011464261 152167.3 31900 0 -76496.946 0 -76496.946 -0.012850605 152167.3 32000 0 -76496.946 0 -76496.946 -0.024883634 152167.31 32100 0 -76496.946 0 -76496.946 -0.0002588939 152167.3 32200 0 -76496.946 0 -76496.946 -0.00046018274 152167.3 32300 0 -76496.946 0 -76496.946 0.00073215076 152167.3 32400 0 -76496.946 0 -76496.946 0.01695669 152167.3 32500 0 -76496.946 0 -76496.946 0.0066738438 152167.3 32600 0 -76496.946 0 -76496.946 -0.0097355591 152167.3 32700 0 -76496.946 0 -76496.946 0.0028403865 152167.3 32800 0 -76496.946 0 -76496.946 -0.00792197 152167.3 32900 0 -76496.946 0 -76496.946 -0.10542941 152167.31 33000 0 -76496.946 0 -76496.946 -0.16227998 152167.31 33037 0 -76496.946 0 -76496.946 -0.038539344 152167.31 Loop time of 399.132 on 32 procs for 30000 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.7273065 -76496.9460723 -76496.9460723 Force two-norm initial, final = 357.024 0.00907052 Force max component initial, final = 341.414 0.00879183 Final line search alpha, max atom move = 0.701688 0.00616912 Iterations, force evaluations = 30000 81006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.84 | 292.76 | 317.85 | 181.5 | 73.35 Neigh | 15.321 | 33.218 | 39.711 | 142.2 | 8.32 Comm | 25.818 | 52.709 | 125.14 | 501.9 | 13.21 Output | 0.036604 | 0.038493 | 0.040942 | 0.3 | 0.01 Modify | 0.11276 | 0.20004 | 0.30084 | 14.2 | 0.05 Other | | 20.21 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 18460 Dangerous builds = 12991 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33037 0 -76496.946 0 -76496.946 -0.038539344 152167.31 33100 0 -76496.946 0 -76496.946 -0.67898825 152167.34 33200 0 -76496.946 0 -76496.946 0.15592947 152167.3 33300 0 -76496.946 0 -76496.946 -0.0026175154 152167.3 33400 0 -76496.946 0 -76496.946 0.10949885 152167.3 33500 0 -76496.946 0 -76496.946 0.035824104 152167.3 33600 0 -76496.946 0 -76496.946 0.035336373 152167.3 33700 0 -76496.946 0 -76496.946 0.0010244483 152167.3 33800 0 -76496.946 0 -76496.946 0.087681472 152167.3 33900 0 -76496.946 0 -76496.946 -0.0068174859 152167.3 34000 0 -76496.946 0 -76496.946 -0.016468859 152167.3 34100 0 -76496.946 0 -76496.946 -0.025760569 152167.31 34200 0 -76496.946 0 -76496.946 0.054032225 152167.3 34300 0 -76496.946 0 -76496.946 0.033727179 152167.3 34400 0 -76496.946 0 -76496.946 -0.04153782 152167.31 34500 0 -76496.946 0 -76496.946 0.0003388856 152167.3 34600 0 -76496.946 0 -76496.946 -0.065746394 152167.31 34700 0 -76496.946 0 -76496.946 0.0052068292 152167.3 34800 0 -76496.946 0 -76496.946 0.025280957 152167.3 34900 0 -76496.946 0 -76496.946 0.0019754532 152167.3 35000 0 -76496.946 0 -76496.946 -0.019268798 152167.31 35100 0 -76496.946 0 -76496.946 -0.0022633008 152167.3 35200 0 -76496.946 0 -76496.946 -0.0011510193 152167.3 35300 0 -76496.946 0 -76496.946 0.01860116 152167.3 35400 0 -76496.946 0 -76496.946 -0.014632697 152167.3 35500 0 -76496.946 0 -76496.946 -0.0011603205 152167.3 35600 0 -76496.946 0 -76496.946 -0.02120958 152167.31 35700 0 -76496.946 0 -76496.946 -0.025557112 152167.31 35800 0 -76496.946 0 -76496.946 0.045456629 152167.3 35900 0 -76496.946 0 -76496.946 -0.013966517 152167.3 36000 0 -76496.946 0 -76496.946 0.012026027 152167.3 36100 0 -76496.946 0 -76496.946 -0.13444026 152167.31 36200 0 -76496.946 0 -76496.946 -0.00083455307 152167.3 36300 0 -76496.946 0 -76496.946 -0.0013185494 152167.3 36400 0 -76496.946 0 -76496.946 -0.074768768 152167.31 36500 0 -76496.946 0 -76496.946 0.0045752663 152167.3 36600 0 -76496.946 0 -76496.946 0.0031024359 152167.3 36700 0 -76496.946 0 -76496.946 0.00089419713 152167.3 36800 0 -76496.946 0 -76496.946 -0.00581999 152167.3 36900 0 -76496.946 0 -76496.946 -0.025993811 152167.31 37000 0 -76496.946 0 -76496.946 9.0240027e-06 152167.3 37100 0 -76496.946 0 -76496.946 -0.012190024 152167.3 37200 0 -76496.946 0 -76496.946 0.0085636131 152167.3 37300 0 -76496.946 0 -76496.946 0.0039740355 152167.3 37400 0 -76496.946 0 -76496.946 -0.004713902 152167.3 37500 0 -76496.946 0 -76496.946 0.0036163557 152167.3 37600 0 -76496.946 0 -76496.946 -0.057147783 152167.31 37700 0 -76496.946 0 -76496.946 0.0048930398 152167.3 37800 0 -76496.946 0 -76496.946 -0.0025208347 152167.3 37900 0 -76496.946 0 -76496.946 -0.14169377 152167.31 38000 0 -76496.946 0 -76496.946 -0.00017870589 152167.3 38100 0 -76496.946 0 -76496.946 -0.024846465 152167.31 38200 0 -76496.946 0 -76496.946 -0.071465414 152167.31 38300 0 -76496.946 0 -76496.946 0.025983356 152167.3 38400 0 -76496.946 0 -76496.946 0.0019913876 152167.3 38500 0 -76496.946 0 -76496.946 -0.0028392201 152167.3 38600 0 -76496.946 0 -76496.946 -0.0041883231 152167.3 38700 0 -76496.946 0 -76496.946 0.018630785 152167.3 38800 0 -76496.946 0 -76496.946 0.054613718 152167.3 38900 0 -76496.946 0 -76496.946 -0.01977896 152167.31 39000 0 -76496.946 0 -76496.946 0.25738265 152167.29 39100 0 -76496.946 0 -76496.946 -0.051491318 152167.31 39200 0 -76496.946 0 -76496.946 -0.007951718 152167.3 39300 0 -76496.946 0 -76496.946 -0.0014991329 152167.3 39400 0 -76496.946 0 -76496.946 0.035366895 152167.3 39500 0 -76496.946 0 -76496.946 -0.0010013105 152167.3 39600 0 -76496.946 0 -76496.946 0.0013737253 152167.3 39700 0 -76496.946 0 -76496.946 -0.10656423 152167.31 39800 0 -76496.946 0 -76496.946 0.011309005 152167.3 39871 0 -76496.946 0 -76496.946 -9.5347609e-05 152167.3 Loop time of 83.21 on 32 procs for 6834 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.9460723 -76496.9460728 -76496.9460728 Force two-norm initial, final = 0.00906528 9.57813e-05 Force max component initial, final = 0.0087865 2.78808e-05 Final line search alpha, max atom move = 1 2.78808e-05 Iterations, force evaluations = 6834 17236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.882 | 62.006 | 67.822 | 88.9 | 74.52 Neigh | 2.4917 | 5.4022 | 6.4568 | 57.3 | 6.49 Comm | 5.3366 | 11.215 | 26.459 | 228.8 | 13.48 Output | 0.0067277 | 0.0068607 | 0.0074551 | 0.1 | 0.01 Modify | 0.024762 | 0.035856 | 0.047891 | 3.8 | 0.04 Other | | 4.545 | | | 5.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2520.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 3002 Dangerous builds = 1946 print "GAMMA: $a $b ${ener}" GAMMA: 3 7 -76496.9460728025 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 8*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-8y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.462 0 -76370.462 -269.60804 100 0 -76471.795 0 -76471.795 -3225.6074 200 0 -76492.258 0 -76492.258 -4222.7527 300 0 -76493.898 0 -76493.898 -3688.4561 400 0 -76496.753 0 -76496.753 -515.02614 500 0 -76497.171 0 -76497.171 816.15478 600 0 -76497.189 0 -76497.189 783.16441 700 0 -76497.197 0 -76497.197 795.79193 800 0 -76497.22 0 -76497.22 820.95823 900 0 -76497.222 0 -76497.222 823.80281 1000 0 -76497.223 0 -76497.223 826.08453 1100 0 -76497.223 0 -76497.223 825.59034 1200 0 -76497.224 0 -76497.224 826.38851 1300 0 -76497.224 0 -76497.224 826.69684 1400 0 -76497.224 0 -76497.224 828.14776 1500 0 -76497.225 0 -76497.225 827.15645 1600 0 -76497.225 0 -76497.225 826.91257 1700 0 -76497.225 0 -76497.225 826.87639 1800 0 -76497.225 0 -76497.225 826.6581 1900 0 -76497.225 0 -76497.225 825.83882 2000 0 -76497.225 0 -76497.225 825.88625 2100 0 -76497.225 0 -76497.225 825.22761 2200 0 -76497.225 0 -76497.225 825.34856 2300 0 -76497.225 0 -76497.225 825.26372 2400 0 -76497.225 0 -76497.225 825.25254 2500 0 -76497.225 0 -76497.225 825.19807 2600 0 -76497.225 0 -76497.225 825.25501 2700 0 -76497.225 0 -76497.225 825.18221 2800 0 -76497.225 0 -76497.225 825.1242 2900 0 -76497.225 0 -76497.225 825.09491 3000 0 -76497.225 0 -76497.225 825.10965 3100 0 -76497.225 0 -76497.225 825.10386 3200 0 -76497.225 0 -76497.225 825.05693 3300 0 -76497.225 0 -76497.225 825.01761 3400 0 -76497.225 0 -76497.225 825.01653 3500 0 -76497.225 0 -76497.225 825.03488 3600 0 -76497.225 0 -76497.225 825.02277 3700 0 -76497.225 0 -76497.225 825.04824 3800 0 -76497.225 0 -76497.225 825.02078 3900 0 -76497.225 0 -76497.225 825.02633 4000 0 -76497.225 0 -76497.225 825.02205 4027 0 -76497.225 0 -76497.225 825.03062 Loop time of 64.6281 on 32 procs for 4027 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.4624585 -76497.2248406 -76497.2248406 Force two-norm initial, final = 40.8364 9.63951e-05 Force max component initial, final = 3.71591 1.49475e-05 Final line search alpha, max atom move = 1 1.49475e-05 Iterations, force evaluations = 4027 14961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.246 | 53.049 | 58.835 | 100.0 | 82.08 Neigh | 0.0024979 | 0.005501 | 0.00669 | 1.9 | 0.01 Comm | 4.1661 | 9.3579 | 22.778 | 218.0 | 14.48 Output | 0.0038612 | 0.0039823 | 0.004221 | 0.1 | 0.01 Modify | 0.022185 | 0.030652 | 0.043699 | 3.1 | 0.05 Other | | 2.182 | | | 3.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2598.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39724 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4027 0 -76497.225 0 -76497.225 825.03062 4029 0 -76497.225 0 -76497.225 825.02932 Loop time of 0.0339751 on 32 procs for 2 steps with 8640 atoms 59.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.2248406 -76497.2248406 -76497.2248406 Force two-norm initial, final = 9.63951e-05 4.55099e-05 Force max component initial, final = 1.49475e-05 6.81925e-06 Final line search alpha, max atom move = 1 6.81925e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013001 | 0.018238 | 0.020152 | 1.9 | 53.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013592 | 0.0031214 | 0.0081053 | 4.4 | 9.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 1.1951e-05 | 1.812e-05 | 0.1 | 0.04 Other | | 0.0126 | | | 37.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.5 ave 2955 max 1546 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4029 0 -76497.225 0 -76497.225 825.02932 152119.73 4100 0 -76497.435 0 -76497.435 -12.811348 152165.84 4200 0 -76497.436 0 -76497.436 2.5620364 152165.36 4300 0 -76497.436 0 -76497.436 1.4860836 152165.55 4400 0 -76497.436 0 -76497.436 2.0799907 152165.96 4500 0 -76497.436 0 -76497.436 13.835596 152164.6 4600 0 -76497.436 0 -76497.436 0.64337032 152165.65 4700 0 -76497.437 0 -76497.437 -0.15517423 152165.71 4800 0 -76497.437 0 -76497.437 -5.6937327 152166.02 4900 0 -76497.437 0 -76497.437 1.8107625 152165.63 5000 0 -76497.437 0 -76497.437 0.12782062 152165.73 5100 0 -76497.437 0 -76497.437 -0.51443237 152165.79 5200 0 -76497.437 0 -76497.437 -0.84992476 152165.81 5300 0 -76497.437 0 -76497.437 0.29719745 152165.86 5400 0 -76497.437 0 -76497.437 -0.90571748 152165.94 5500 0 -76497.437 0 -76497.437 0.37821085 152166.04 5600 0 -76497.437 0 -76497.437 1.2242584 152166 5700 0 -76497.437 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152166.37 33200 0 -76497.438 0 -76497.438 -0.0031142535 152166.37 33300 0 -76497.438 0 -76497.438 0.077225914 152166.36 33400 0 -76497.438 0 -76497.438 0.014577375 152166.37 33500 0 -76497.438 0 -76497.438 -0.15023859 152166.38 33600 0 -76497.438 0 -76497.438 0.11209909 152166.36 33700 0 -76497.438 0 -76497.438 0.047233317 152166.36 33800 0 -76497.438 0 -76497.438 -0.088340466 152166.37 33900 0 -76497.438 0 -76497.438 -0.011221684 152166.37 34000 0 -76497.438 0 -76497.438 0.00019954886 152166.37 34029 0 -76497.438 0 -76497.438 -0.11608988 152166.37 Loop time of 413.945 on 32 procs for 30000 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.2248406 -76497.4382279 -76497.4382279 Force two-norm initial, final = 355.02 0.0283354 Force max component initial, final = 339.34 0.0277387 Final line search alpha, max atom move = 0.0703194 0.00195057 Iterations, force evaluations = 30000 83901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.49 | 302.9 | 329.17 | 186.6 | 73.17 Neigh | 15.745 | 34.231 | 40.972 | 144.5 | 8.27 Comm | 26.434 | 55.258 | 130.98 | 509.8 | 13.35 Output | 0.030135 | 0.030543 | 0.032816 | 0.3 | 0.01 Modify | 0.11647 | 0.20664 | 0.32 | 14.2 | 0.05 Other | | 21.32 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.25 ave 2955 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 19044 Dangerous builds = 13330 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34029 0 -76497.438 0 -76497.438 -0.11608988 152166.37 34100 0 -76497.438 0 -76497.438 -0.026806707 152166.37 34200 0 -76497.438 0 -76497.438 -0.068315803 152166.37 34300 0 -76497.438 0 -76497.438 -0.13493282 152166.37 34400 0 -76497.438 0 -76497.438 0.0037419773 152166.37 34500 0 -76497.438 0 -76497.438 -0.0037929664 152166.37 34600 0 -76497.438 0 -76497.438 0.0069628287 152166.37 34700 0 -76497.438 0 -76497.438 -0.00044348456 152166.37 34800 0 -76497.438 0 -76497.438 -0.004791549 152166.37 34900 0 -76497.438 0 -76497.438 -0.015072203 152166.37 35000 0 -76497.438 0 -76497.438 -0.008489914 152166.37 35100 0 -76497.438 0 -76497.438 0.0023399078 152166.37 35200 0 -76497.438 0 -76497.438 -0.0071940122 152166.37 35300 0 -76497.438 0 -76497.438 -0.00036143764 152166.37 35400 0 -76497.438 0 -76497.438 -0.0026764449 152166.37 35500 0 -76497.438 0 -76497.438 -0.040185447 152166.37 35600 0 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152166.35 41100 0 -76497.438 0 -76497.438 -0.093074133 152166.37 41200 0 -76497.438 0 -76497.438 -0.51011858 152166.4 41300 0 -76497.438 0 -76497.438 0.097114512 152166.36 41400 0 -76497.438 0 -76497.438 0.00077770823 152166.37 41500 0 -76497.438 0 -76497.438 -0.019746875 152166.37 41600 0 -76497.438 0 -76497.438 0.010266704 152166.37 41700 0 -76497.438 0 -76497.438 0.008258724 152166.37 41800 0 -76497.438 0 -76497.438 -0.013936129 152166.37 41900 0 -76497.438 0 -76497.438 0.01996141 152166.37 42000 0 -76497.438 0 -76497.438 -0.052339308 152166.37 42100 0 -76497.438 0 -76497.438 -0.0090489098 152166.37 42200 0 -76497.438 0 -76497.438 -0.018992638 152166.37 42300 0 -76497.438 0 -76497.438 -0.15771535 152166.38 42400 0 -76497.438 0 -76497.438 -0.052521678 152166.37 42500 0 -76497.438 0 -76497.438 0.01557436 152166.37 42600 0 -76497.438 0 -76497.438 -0.11951269 152166.38 42700 0 -76497.438 0 -76497.438 0.080414452 152166.36 42800 0 -76497.438 0 -76497.438 0.060646145 152166.37 42900 0 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-76497.438 0.062703431 152166.37 44800 0 -76497.438 0 -76497.438 -0.0043378879 152166.37 44900 0 -76497.438 0 -76497.438 -0.013704147 152166.37 45000 0 -76497.438 0 -76497.438 0.012825459 152166.37 45100 0 -76497.438 0 -76497.438 5.0697802e-05 152166.37 45200 0 -76497.438 0 -76497.438 -0.0044770415 152166.37 45300 0 -76497.438 0 -76497.438 0.011043119 152166.37 45400 0 -76497.438 0 -76497.438 0.021066039 152166.37 45500 0 -76497.438 0 -76497.438 -0.082305416 152166.38 45600 0 -76497.438 0 -76497.438 -0.023212407 152166.37 45700 0 -76497.438 0 -76497.438 -0.43094985 152166.4 45800 0 -76497.438 0 -76497.438 0.0026659086 152166.37 45900 0 -76497.438 0 -76497.438 0.0033322407 152166.37 46000 0 -76497.438 0 -76497.438 -0.012885913 152166.37 46100 0 -76497.438 0 -76497.438 -0.0034098771 152166.37 46200 0 -76497.438 0 -76497.438 0.027179678 152166.37 46237 0 -76497.438 0 -76497.438 -0.00025192564 152166.37 Loop time of 150.067 on 32 procs for 12208 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.4382279 -76497.4382296 -76497.4382296 Force two-norm initial, final = 0.028364 9.53117e-05 Force max component initial, final = 0.0277686 3.07422e-05 Final line search alpha, max atom move = 1 3.07422e-05 Iterations, force evaluations = 12208 30970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.363 | 111.32 | 121.27 | 117.5 | 74.18 Neigh | 4.9204 | 10.7 | 12.809 | 80.8 | 7.13 Comm | 9.5005 | 20.053 | 47.787 | 311.7 | 13.36 Output | 0.011909 | 0.012114 | 0.01312 | 0.2 | 0.01 Modify | 0.042478 | 0.076421 | 0.11324 | 9.0 | 0.05 Other | | 7.908 | | | 5.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2508.25 ave 2955 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 5952 Dangerous builds = 3875 print "GAMMA: $a $b ${ener}" GAMMA: 3 8 -76497.4382295966 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 9*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 0.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-9y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76366.115 0 -76366.115 117.50234 100 0 -76477.102 0 -76477.102 -3417.4838 200 0 -76493.61 0 -76493.61 -4121.2979 300 0 -76495.442 0 -76495.442 -2976.122 400 0 -76497.494 0 -76497.494 261.22454 500 0 -76497.582 0 -76497.582 444.99566 600 0 -76497.605 0 -76497.605 479.90453 700 0 -76497.614 0 -76497.614 495.92384 800 0 -76497.672 0 -76497.672 683.16679 900 0 -76497.676 0 -76497.676 719.13282 1000 0 -76497.68 0 -76497.68 728.94195 1100 0 -76497.684 0 -76497.684 756.17073 1200 0 -76497.685 0 -76497.685 766.65892 1300 0 -76497.687 0 -76497.687 813.23648 1400 0 -76497.687 0 -76497.687 813.82966 1500 0 -76497.687 0 -76497.687 814.65648 1600 0 -76497.687 0 -76497.687 815.40734 1700 0 -76497.687 0 -76497.687 816.38167 1800 0 -76497.688 0 -76497.688 821.80878 1900 0 -76497.688 0 -76497.688 821.54492 2000 0 -76497.688 0 -76497.688 821.55589 2100 0 -76497.688 0 -76497.688 821.41793 2200 0 -76497.688 0 -76497.688 821.31969 2300 0 -76497.688 0 -76497.688 821.21957 2400 0 -76497.688 0 -76497.688 820.71185 2500 0 -76497.688 0 -76497.688 820.74456 2581 0 -76497.688 0 -76497.688 820.39044 Loop time of 52.7894 on 32 procs for 2581 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76366.1147272 -76497.6876292 -76497.6876292 Force two-norm initial, final = 47.2847 9.52935e-05 Force max component initial, final = 3.73198 2.61728e-05 Final line search alpha, max atom move = 1 2.61728e-05 Iterations, force evaluations = 2581 12284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.403 | 43.509 | 48.193 | 90.8 | 82.42 Neigh | 0.002491 | 0.0054577 | 0.0067701 | 1.9 | 0.01 Comm | 3.4319 | 7.6192 | 18.462 | 198.3 | 14.43 Output | 0.0024188 | 0.0024923 | 0.0027189 | 0.1 | 0.00 Modify | 0.019438 | 0.02583 | 0.034797 | 2.7 | 0.05 Other | | 1.628 | | | 3.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497.38 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39732 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090367 Ave neighs/atom = 126.2 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2581 0 -76497.688 0 -76497.688 820.39044 2583 0 -76497.688 0 -76497.688 820.38993 Loop time of 0.0336947 on 32 procs for 2 steps with 8640 atoms 63.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6876292 -76497.6876292 -76497.6876292 Force two-norm initial, final = 9.52935e-05 7.15499e-05 Force max component initial, final = 2.61728e-05 2.34888e-05 Final line search alpha, max atom move = 1 2.34888e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013207 | 0.018433 | 0.020388 | 1.9 | 54.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013611 | 0.0031598 | 0.008091 | 4.3 | 9.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.1459e-05 | 2.1219e-05 | 0.1 | 0.03 Other | | 0.01209 | | | 35.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497.88 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2583 0 -76497.688 0 -76497.688 820.38993 152119.73 2600 0 -76497.896 0 -76497.896 4.2743469 152164.12 2700 0 -76497.897 0 -76497.897 -1.087953 152165.33 2800 0 -76497.898 0 -76497.898 -0.37515682 152165.32 2900 0 -76497.898 0 -76497.898 0.69093942 152165.36 3000 0 -76497.898 0 -76497.898 -0.74796797 152165.94 3100 0 -76497.899 0 -76497.899 -0.32784995 152165.52 3200 0 -76497.899 0 -76497.899 -0.0011659293 152165.63 3300 0 -76497.899 0 -76497.899 -0.38282552 152165.6 3400 0 -76497.899 0 -76497.899 -0.096270513 152165.61 3500 0 -76497.899 0 -76497.899 0.1668896 152165.62 3600 0 -76497.899 0 -76497.899 0.11986447 152165.83 3700 0 -76497.899 0 -76497.899 -0.18559784 152165.87 3800 0 -76497.899 0 -76497.899 -0.24358179 152165.83 3900 0 -76497.899 0 -76497.899 -0.0046404426 152165.9 4000 0 -76497.899 0 -76497.899 0.040089443 152165.86 4100 0 -76497.899 0 -76497.899 2.146913 152165.85 4200 0 -76497.899 0 -76497.899 2.6602775 152165.83 4300 0 -76497.899 0 -76497.899 0.098344523 152165.96 4400 0 -76497.899 0 -76497.899 -0.028573346 152165.96 4500 0 -76497.899 0 -76497.899 -2.4356888 152166.09 4600 0 -76497.899 0 -76497.899 0.46768181 152165.93 4700 0 -76497.899 0 -76497.899 0.35313791 152165.94 4800 0 -76497.899 0 -76497.899 -0.42379661 152165.98 4900 0 -76497.9 0 -76497.9 8.7680877 152165.47 5000 0 -76497.9 0 -76497.9 0.089029074 152166.05 5100 0 -76497.9 0 -76497.9 0.042527704 152166.05 5200 0 -76497.9 0 -76497.9 0.0017580454 152166.06 5300 0 -76497.9 0 -76497.9 -0.0096965756 152166.05 5400 0 -76497.9 0 -76497.9 0.51196333 152166 5500 0 -76497.9 0 -76497.9 -0.08189548 152166 5600 0 -76497.9 0 -76497.9 0.057183946 152165.99 5700 0 -76497.9 0 -76497.9 0.005264203 152166 5800 0 -76497.9 0 -76497.9 0.39040245 152165.97 5900 0 -76497.9 0 -76497.9 -0.0061530516 152166 6000 0 -76497.9 0 -76497.9 0.40334892 152165.97 6100 0 -76497.9 0 -76497.9 0.48705092 152165.96 6200 0 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-0.00097291019 152166 23000 0 -76497.9 0 -76497.9 0.015102773 152166 23100 0 -76497.9 0 -76497.9 -0.0072926677 152166 23200 0 -76497.9 0 -76497.9 -0.010284925 152166 23300 0 -76497.9 0 -76497.9 -0.066565326 152166 23400 0 -76497.9 0 -76497.9 -1.5757858e-05 152166 23500 0 -76497.9 0 -76497.9 0.063763528 152165.99 23600 0 -76497.9 0 -76497.9 -0.21002095 152166.01 23700 0 -76497.9 0 -76497.9 -0.0071456875 152166 23800 0 -76497.9 0 -76497.9 0.0033113585 152166 23900 0 -76497.9 0 -76497.9 0.0079045712 152166 24000 0 -76497.9 0 -76497.9 -0.0022641211 152166 24100 0 -76497.9 0 -76497.9 -0.022440282 152166 24200 0 -76497.9 0 -76497.9 -0.0056543597 152166 24300 0 -76497.9 0 -76497.9 -0.017674738 152166 24400 0 -76497.9 0 -76497.9 -0.0059620048 152166 24500 0 -76497.9 0 -76497.9 -0.022573695 152166 24600 0 -76497.9 0 -76497.9 0.025063485 152166 24700 0 -76497.9 0 -76497.9 0.00061112166 152166 24800 0 -76497.9 0 -76497.9 0.039221593 152166 24900 0 -76497.9 0 -76497.9 -0.0016140485 152166 25000 0 -76497.9 0 -76497.9 -0.011982973 152166 25100 0 -76497.9 0 -76497.9 -0.0094441616 152166 25200 0 -76497.9 0 -76497.9 0.078298364 152165.99 25300 0 -76497.9 0 -76497.9 0.015196784 152166 25400 0 -76497.9 0 -76497.9 0.0038242243 152166 25500 0 -76497.9 0 -76497.9 -0.00089722373 152166 25600 0 -76497.9 0 -76497.9 -0.00057856741 152166 25700 0 -76497.9 0 -76497.9 0.052938494 152165.99 25800 0 -76497.9 0 -76497.9 0.030620545 152166 25900 0 -76497.9 0 -76497.9 0.030969798 152166 26000 0 -76497.9 0 -76497.9 -0.0047988631 152166 26100 0 -76497.9 0 -76497.9 0.020309963 152166 26200 0 -76497.9 0 -76497.9 -0.012125775 152166 26300 0 -76497.9 0 -76497.9 0.033292396 152166 26400 0 -76497.9 0 -76497.9 -0.034279034 152166 26500 0 -76497.9 0 -76497.9 0.0028095592 152166 26600 0 -76497.9 0 -76497.9 -0.031863774 152166 26700 0 -76497.9 0 -76497.9 0.01798471 152166 26800 0 -76497.9 0 -76497.9 0.0096622677 152166 26900 0 -76497.9 0 -76497.9 -0.30930296 152166.01 27000 0 -76497.9 0 -76497.9 0.0044810982 152166 27100 0 -76497.9 0 -76497.9 -0.006500711 152166 27200 0 -76497.9 0 -76497.9 0.010738551 152166 27300 0 -76497.9 0 -76497.9 0.028613677 152166 27400 0 -76497.9 0 -76497.9 0.070257681 152165.99 27500 0 -76497.9 0 -76497.9 -0.0019406684 152166 27600 0 -76497.9 0 -76497.9 -0.014499225 152166 27700 0 -76497.9 0 -76497.9 0.0029966648 152166 27800 0 -76497.9 0 -76497.9 0.012410645 152166 27900 0 -76497.9 0 -76497.9 0.0085435462 152166 28000 0 -76497.9 0 -76497.9 0.13718899 152165.99 28100 0 -76497.9 0 -76497.9 -0.0047766649 152166 28200 0 -76497.9 0 -76497.9 0.10049249 152165.99 28300 0 -76497.9 0 -76497.9 0.0042102178 152166 28400 0 -76497.9 0 -76497.9 -0.21233216 152166.01 28500 0 -76497.9 0 -76497.9 -0.00864521 152166 28600 0 -76497.9 0 -76497.9 0.1299684 152165.99 28700 0 -76497.9 0 -76497.9 0.0023487697 152166 28800 0 -76497.9 0 -76497.9 0.0028581556 152166 28900 0 -76497.9 0 -76497.9 0.038144681 152165.99 29000 0 -76497.9 0 -76497.9 0.0017310077 152166 29100 0 -76497.9 0 -76497.9 0.075379181 152165.99 29200 0 -76497.9 0 -76497.9 0.05104615 152165.99 29300 0 -76497.9 0 -76497.9 0.068779716 152165.99 29400 0 -76497.9 0 -76497.9 -0.00012635095 152166 29500 0 -76497.9 0 -76497.9 0.041046253 152165.99 29600 0 -76497.9 0 -76497.9 -0.091132498 152166 29700 0 -76497.9 0 -76497.9 -0.090298414 152166 29800 0 -76497.9 0 -76497.9 0.059878478 152165.99 29900 0 -76497.9 0 -76497.9 0.0011467143 152166 30000 0 -76497.9 0 -76497.9 -0.041119724 152166 30100 0 -76497.9 0 -76497.9 -0.0065455431 152166 30200 0 -76497.9 0 -76497.9 0.078243093 152165.99 30300 0 -76497.9 0 -76497.9 0.00013076191 152166 30400 0 -76497.9 0 -76497.9 -0.054369673 152166 30500 0 -76497.9 0 -76497.9 0.010226394 152166 30600 0 -76497.9 0 -76497.9 0.00066128154 152166 30700 0 -76497.9 0 -76497.9 -0.028443873 152166 30800 0 -76497.9 0 -76497.9 -0.0055649694 152166 30900 0 -76497.9 0 -76497.9 0.020152343 152166 31000 0 -76497.9 0 -76497.9 -0.0033493797 152166 31100 0 -76497.9 0 -76497.9 0.33778939 152165.98 31200 0 -76497.9 0 -76497.9 -0.0037167329 152166 31300 0 -76497.9 0 -76497.9 -0.021427823 152166 31400 0 -76497.9 0 -76497.9 0.44262531 152165.97 31500 0 -76497.9 0 -76497.9 0.085066727 152165.99 31600 0 -76497.9 0 -76497.9 -0.17458599 152166.01 31700 0 -76497.9 0 -76497.9 0.012112844 152166 31800 0 -76497.9 0 -76497.9 0.011068437 152166 31900 0 -76497.9 0 -76497.9 -0.00056077816 152166 32000 0 -76497.9 0 -76497.9 0.0035930281 152166 32100 0 -76497.9 0 -76497.9 5.8600841e-05 152166 32200 0 -76497.9 0 -76497.9 0.0019997813 152166 32300 0 -76497.9 0 -76497.9 -0.04699491 152166 32400 0 -76497.9 0 -76497.9 0.0059893659 152166 32500 0 -76497.9 0 -76497.9 -0.013396627 152166 32583 0 -76497.9 0 -76497.9 0.0057480916 152166 Loop time of 394.27 on 32 procs for 30000 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.6876292 -76497.9000155 -76497.9000155 Force two-norm initial, final = 354.215 0.00113155 Force max component initial, final = 338.393 0.000688901 Final line search alpha, max atom move = 1 0.000688901 Iterations, force evaluations = 30000 76017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.54 | 277.28 | 299.35 | 155.0 | 70.33 Neigh | 20.976 | 45.567 | 54.634 | 168.0 | 11.56 Comm | 25.694 | 51.579 | 119.78 | 474.8 | 13.08 Output | 0.029243 | 0.029788 | 0.032007 | 0.3 | 0.01 Modify | 0.10584 | 0.16349 | 0.23323 | 9.2 | 0.04 Other | | 19.65 | | | 4.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2493.12 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 25398 Dangerous builds = 21129 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32583 0 -76497.9 0 -76497.9 0.0057480916 152166 32600 0 -76497.9 0 -76497.9 -0.007752101 152166 32700 0 -76497.9 0 -76497.9 0.0015447991 152166 32800 0 -76497.9 0 -76497.9 0.073773805 152165.99 32900 0 -76497.9 0 -76497.9 -0.22990499 152166.01 33000 0 -76497.9 0 -76497.9 -0.0044710229 152166 33100 0 -76497.9 0 -76497.9 0.011153779 152166 33200 0 -76497.9 0 -76497.9 -0.023318968 152166 33300 0 -76497.9 0 -76497.9 -0.038498915 152166 33400 0 -76497.9 0 -76497.9 -0.0054509123 152166 33500 0 -76497.9 0 -76497.9 0.019151998 152166 33600 0 -76497.9 0 -76497.9 0.0042605329 152166 33700 0 -76497.9 0 -76497.9 -0.024865337 152166 33800 0 -76497.9 0 -76497.9 0.0079690003 152166 33900 0 -76497.9 0 -76497.9 0.18194917 152165.99 34000 0 -76497.9 0 -76497.9 0.01541223 152166 34100 0 -76497.9 0 -76497.9 -0.0025985044 152166 34200 0 -76497.9 0 -76497.9 0.012163729 152166 34300 0 -76497.9 0 -76497.9 0.0056022714 152166 34400 0 -76497.9 0 -76497.9 -0.00069112311 152166 34500 0 -76497.9 0 -76497.9 -0.025771626 152166 34600 0 -76497.9 0 -76497.9 0.0023223244 152166 34700 0 -76497.9 0 -76497.9 -0.041500208 152166 34800 0 -76497.9 0 -76497.9 -0.0076257213 152166 34900 0 -76497.9 0 -76497.9 -0.0039221664 152166 35000 0 -76497.9 0 -76497.9 -0.071617791 152166 35100 0 -76497.9 0 -76497.9 0.0015560404 152166 35200 0 -76497.9 0 -76497.9 0.0065238499 152166 35300 0 -76497.9 0 -76497.9 0.076992698 152165.99 35400 0 -76497.9 0 -76497.9 6.0947508e-06 152166 35500 0 -76497.9 0 -76497.9 -0.011005924 152166 35600 0 -76497.9 0 -76497.9 0.00099609383 152166 35700 0 -76497.9 0 -76497.9 -0.018434848 152166 35800 0 -76497.9 0 -76497.9 0.10663621 152165.99 35900 0 -76497.9 0 -76497.9 0.0016229556 152166 36000 0 -76497.9 0 -76497.9 -0.012277035 152166 36100 0 -76497.9 0 -76497.9 0.061318942 152165.99 36200 0 -76497.9 0 -76497.9 0.029225869 152166 36300 0 -76497.9 0 -76497.9 -0.00091127461 152166 36400 0 -76497.9 0 -76497.9 -0.034341691 152166 36500 0 -76497.9 0 -76497.9 -0.079789046 152166 36600 0 -76497.9 0 -76497.9 -0.00041763906 152166 36700 0 -76497.9 0 -76497.9 -0.0036091918 152166 36800 0 -76497.9 0 -76497.9 -0.034448147 152166 36900 0 -76497.9 0 -76497.9 -0.039299013 152166 37000 0 -76497.9 0 -76497.9 0.011182331 152166 37100 0 -76497.9 0 -76497.9 0.04945548 152165.99 37200 0 -76497.9 0 -76497.9 -0.012525457 152166 37300 0 -76497.9 0 -76497.9 0.087208251 152165.99 37400 0 -76497.9 0 -76497.9 -0.006795929 152166 37500 0 -76497.9 0 -76497.9 0.013365452 152166 37600 0 -76497.9 0 -76497.9 0.001323428 152166 37700 0 -76497.9 0 -76497.9 0.013354594 152166 37800 0 -76497.9 0 -76497.9 -0.071403566 152166 37900 0 -76497.9 0 -76497.9 -0.0052556747 152166 38000 0 -76497.9 0 -76497.9 -0.0025688251 152166 38100 0 -76497.9 0 -76497.9 0.14498262 152165.99 38200 0 -76497.9 0 -76497.9 -0.037389051 152166 38300 0 -76497.9 0 -76497.9 -0.0034754438 152166 38400 0 -76497.9 0 -76497.9 0.051192812 152165.99 38500 0 -76497.9 0 -76497.9 -0.026125661 152166 38600 0 -76497.9 0 -76497.9 0.071777124 152165.99 38700 0 -76497.9 0 -76497.9 0.0015063743 152166 38800 0 -76497.9 0 -76497.9 0.15914776 152165.99 38900 0 -76497.9 0 -76497.9 0.020501444 152166 39000 0 -76497.9 0 -76497.9 0.0048289166 152166 39100 0 -76497.9 0 -76497.9 0.0037962259 152166 39200 0 -76497.9 0 -76497.9 -0.0050089719 152166 39300 0 -76497.9 0 -76497.9 -0.0095989041 152166 39400 0 -76497.9 0 -76497.9 0.0004310907 152166 39500 0 -76497.9 0 -76497.9 0.0012484235 152166 39600 0 -76497.9 0 -76497.9 0.0087875545 152166 39700 0 -76497.9 0 -76497.9 -0.064423983 152166 39800 0 -76497.9 0 -76497.9 -0.096923739 152166 39900 0 -76497.9 0 -76497.9 0.15342208 152165.99 40000 0 -76497.9 0 -76497.9 -0.0068167195 152166 40100 0 -76497.9 0 -76497.9 -0.0044238113 152166 40200 0 -76497.9 0 -76497.9 -0.51717918 152166.02 40300 0 -76497.9 0 -76497.9 5.7320194e-05 152166 40400 0 -76497.9 0 -76497.9 0.071883782 152165.99 40500 0 -76497.9 0 -76497.9 -0.0044724957 152166 40600 0 -76497.9 0 -76497.9 -0.041023717 152166 40700 0 -76497.9 0 -76497.9 -0.23938497 152166.01 40800 0 -76497.9 0 -76497.9 0.010462677 152166 40900 0 -76497.9 0 -76497.9 0.046324163 152165.99 41000 0 -76497.9 0 -76497.9 -0.014299252 152166 41100 0 -76497.9 0 -76497.9 0.18453688 152165.99 41200 0 -76497.9 0 -76497.9 -0.010409764 152166 41300 0 -76497.9 0 -76497.9 0.021283478 152166 41400 0 -76497.9 0 -76497.9 0.0081072042 152166 41500 0 -76497.9 0 -76497.9 -0.053711358 152166 41600 0 -76497.9 0 -76497.9 -0.040363573 152166 41700 0 -76497.9 0 -76497.9 -0.0047140512 152166 41800 0 -76497.9 0 -76497.9 -0.0015683257 152166 41891 0 -76497.9 0 -76497.9 -7.620385e-05 152166 Loop time of 113.203 on 32 procs for 9308 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.9000155 -76497.9000167 -76497.9000167 Force two-norm initial, final = 0.00113131 9.55812e-05 Force max component initial, final = 0.000688491 3.45236e-05 Final line search alpha, max atom move = 1 3.45236e-05 Iterations, force evaluations = 9308 23420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.126 | 84.134 | 92.115 | 103.3 | 74.32 Neigh | 3.5027 | 7.6112 | 9.1226 | 68.7 | 6.72 Comm | 7.1985 | 15.307 | 35.872 | 266.7 | 13.52 Output | 0.00893 | 0.0091449 | 0.0098779 | 0.2 | 0.01 Modify | 0.032506 | 0.047257 | 0.065968 | 4.1 | 0.04 Other | | 6.095 | | | 5.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2493.12 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 4240 Dangerous builds = 2729 print "GAMMA: $a $b ${ener}" GAMMA: 3 9 -76497.9000167129 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 10*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-10y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76358.832 0 -76358.832 562.14972 100 0 -76479.183 0 -76479.183 -3427.7681 200 0 -76494.199 0 -76494.199 -4146.9638 300 0 -76496.964 0 -76496.964 -1786.1621 400 0 -76497.992 0 -76497.992 417.48577 500 0 -76498.027 0 -76498.027 437.90566 600 0 -76498.044 0 -76498.044 443.88582 700 0 -76498.081 0 -76498.081 543.32935 800 0 -76498.083 0 -76498.083 554.98682 900 0 -76498.09 0 -76498.09 592.05565 1000 0 -76498.095 0 -76498.095 608.17072 1100 0 -76498.106 0 -76498.106 681.48008 1200 0 -76498.109 0 -76498.109 705.26906 1300 0 -76498.115 0 -76498.115 788.43037 1400 0 -76498.115 0 -76498.115 791.72114 1500 0 -76498.115 0 -76498.115 795.63262 1600 0 -76498.115 0 -76498.115 795.57681 1700 0 -76498.115 0 -76498.115 795.57681 1800 0 -76498.115 0 -76498.115 795.57681 1900 0 -76498.115 0 -76498.115 795.57681 2000 0 -76498.115 0 -76498.115 795.57681 2100 0 -76498.115 0 -76498.115 795.57681 2200 0 -76498.115 0 -76498.115 795.57681 2300 0 -76498.115 0 -76498.115 795.57681 2400 0 -76498.115 0 -76498.115 795.57681 2500 0 -76498.115 0 -76498.115 795.57681 2600 0 -76498.115 0 -76498.115 795.57681 2700 0 -76498.115 0 -76498.115 795.57681 2800 0 -76498.115 0 -76498.115 795.57681 2900 0 -76498.115 0 -76498.115 795.57681 3000 0 -76498.115 0 -76498.115 795.57681 3100 0 -76498.115 0 -76498.115 795.57681 3200 0 -76498.115 0 -76498.115 795.57681 3300 0 -76498.115 0 -76498.115 795.57681 3400 0 -76498.115 0 -76498.115 795.57681 3500 0 -76498.115 0 -76498.115 795.57681 3600 0 -76498.115 0 -76498.115 795.57681 3700 0 -76498.115 0 -76498.115 795.57681 3800 0 -76498.115 0 -76498.115 795.57681 3900 0 -76498.115 0 -76498.115 795.57681 4000 0 -76498.115 0 -76498.115 795.57681 4100 0 -76498.115 0 -76498.115 795.57681 4200 0 -76498.115 0 -76498.115 795.57681 4300 0 -76498.115 0 -76498.115 795.57681 4400 0 -76498.115 0 -76498.115 795.57681 4500 0 -76498.115 0 -76498.115 795.57681 4600 0 -76498.115 0 -76498.115 795.57681 4700 0 -76498.115 0 -76498.115 795.57681 4800 0 -76498.115 0 -76498.115 795.57681 4900 0 -76498.115 0 -76498.115 795.57681 5000 0 -76498.115 0 -76498.115 795.57681 5100 0 -76498.115 0 -76498.115 795.57681 5200 0 -76498.115 0 -76498.115 795.57681 5300 0 -76498.115 0 -76498.115 795.57681 5400 0 -76498.115 0 -76498.115 795.57681 5500 0 -76498.115 0 -76498.115 795.57681 5600 0 -76498.115 0 -76498.115 795.57681 5700 0 -76498.115 0 -76498.115 795.57681 5800 0 -76498.115 0 -76498.115 795.57681 5900 0 -76498.115 0 -76498.115 795.57681 6000 0 -76498.115 0 -76498.115 795.57681 6100 0 -76498.115 0 -76498.115 795.57681 6200 0 -76498.115 0 -76498.115 795.57681 6300 0 -76498.115 0 -76498.115 795.57681 6400 0 -76498.115 0 -76498.115 795.57681 6500 0 -76498.115 0 -76498.115 795.57681 6600 0 -76498.115 0 -76498.115 795.57681 6700 0 -76498.115 0 -76498.115 795.57681 6800 0 -76498.115 0 -76498.115 795.57681 6900 0 -76498.115 0 -76498.115 795.57681 7000 0 -76498.115 0 -76498.115 795.57681 7100 0 -76498.115 0 -76498.115 795.57681 7200 0 -76498.115 0 -76498.115 795.57681 7300 0 -76498.115 0 -76498.115 795.57681 7400 0 -76498.115 0 -76498.115 795.57681 7500 0 -76498.115 0 -76498.115 795.57681 7600 0 -76498.115 0 -76498.115 795.57681 7700 0 -76498.115 0 -76498.115 795.57681 7800 0 -76498.115 0 -76498.115 795.57681 7900 0 -76498.115 0 -76498.115 795.57681 8000 0 -76498.115 0 -76498.115 795.57681 8100 0 -76498.115 0 -76498.115 795.57681 8200 0 -76498.115 0 -76498.115 795.57681 8300 0 -76498.115 0 -76498.115 795.57681 8400 0 -76498.115 0 -76498.115 795.57681 8500 0 -76498.115 0 -76498.115 795.57681 8600 0 -76498.115 0 -76498.115 795.57681 8700 0 -76498.115 0 -76498.115 795.57681 8800 0 -76498.115 0 -76498.115 795.57681 8900 0 -76498.115 0 -76498.115 795.57681 9000 0 -76498.115 0 -76498.115 795.57681 9100 0 -76498.115 0 -76498.115 795.57681 9200 0 -76498.115 0 -76498.115 795.57681 9300 0 -76498.115 0 -76498.115 795.57681 9400 0 -76498.115 0 -76498.115 795.57681 9500 0 -76498.115 0 -76498.115 795.57681 9600 0 -76498.115 0 -76498.115 795.57681 9700 0 -76498.115 0 -76498.115 795.57681 9800 0 -76498.115 0 -76498.115 795.57681 9900 0 -76498.115 0 -76498.115 795.57681 10000 0 -76498.115 0 -76498.115 795.57681 10100 0 -76498.115 0 -76498.115 795.57681 10200 0 -76498.115 0 -76498.115 795.57681 10300 0 -76498.115 0 -76498.115 795.57681 10400 0 -76498.115 0 -76498.115 795.57681 10500 0 -76498.115 0 -76498.115 795.57681 10600 0 -76498.115 0 -76498.115 795.57681 10700 0 -76498.115 0 -76498.115 795.57681 10800 0 -76498.115 0 -76498.115 795.57681 10900 0 -76498.115 0 -76498.115 795.57681 11000 0 -76498.115 0 -76498.115 795.57681 11100 0 -76498.115 0 -76498.115 795.57681 11200 0 -76498.115 0 -76498.115 795.57681 11300 0 -76498.115 0 -76498.115 795.57681 11400 0 -76498.115 0 -76498.115 795.57681 11500 0 -76498.115 0 -76498.115 795.57681 11600 0 -76498.115 0 -76498.115 795.57681 11700 0 -76498.115 0 -76498.115 795.57681 11800 0 -76498.115 0 -76498.115 795.57681 11822 0 -76498.115 0 -76498.115 795.57681 Loop time of 429.538 on 32 procs for 11822 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76358.8320994 -76498.1150094 -76498.1150094 Force two-norm initial, final = 58.3958 0.0395053 Force max component initial, final = 4.57945 0.0126805 Final line search alpha, max atom move = 0.012322 0.00015625 Iterations, force evaluations = 11822 100004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.45 | 353.43 | 393.17 | 258.5 | 82.28 Neigh | 0.001651 | 0.0036437 | 0.004498 | 1.5 | 0.00 Comm | 27.634 | 62.783 | 150.2 | 554.3 | 14.62 Output | 0.01153 | 0.011815 | 0.012634 | 0.2 | 0.00 Modify | 0.13779 | 0.21486 | 0.2788 | 8.5 | 0.05 Other | | 13.1 | | | 3.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34059.8 ave 39708 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089912 Ave neighs/atom = 126.147 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 11822 0 -76498.115 0 -76498.115 795.57681 11900 0 -76498.115 0 -76498.115 795.57681 12000 0 -76498.115 0 -76498.115 795.57681 12100 0 -76498.115 0 -76498.115 795.57681 12200 0 -76498.115 0 -76498.115 795.57681 12300 0 -76498.115 0 -76498.115 795.57681 12400 0 -76498.115 0 -76498.115 795.57681 12500 0 -76498.115 0 -76498.115 795.57681 12600 0 -76498.115 0 -76498.115 795.57681 12700 0 -76498.115 0 -76498.115 795.57681 12800 0 -76498.115 0 -76498.115 795.57681 12900 0 -76498.115 0 -76498.115 795.57681 13000 0 -76498.115 0 -76498.115 795.57681 13100 0 -76498.115 0 -76498.115 795.57681 13200 0 -76498.115 0 -76498.115 795.57681 13300 0 -76498.115 0 -76498.115 795.57681 13400 0 -76498.115 0 -76498.115 795.57681 13500 0 -76498.115 0 -76498.115 795.57681 13600 0 -76498.115 0 -76498.115 795.57681 13700 0 -76498.115 0 -76498.115 795.57681 13800 0 -76498.115 0 -76498.115 795.57681 13900 0 -76498.115 0 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18700 0 -76498.115 0 -76498.115 795.57681 18800 0 -76498.115 0 -76498.115 795.57681 18900 0 -76498.115 0 -76498.115 795.57681 19000 0 -76498.115 0 -76498.115 795.57681 19100 0 -76498.115 0 -76498.115 795.57681 19200 0 -76498.115 0 -76498.115 795.57681 19300 0 -76498.115 0 -76498.115 795.57681 19400 0 -76498.115 0 -76498.115 795.57681 19500 0 -76498.115 0 -76498.115 795.57681 19600 0 -76498.115 0 -76498.115 795.57681 19700 0 -76498.115 0 -76498.115 795.57681 19800 0 -76498.115 0 -76498.115 795.57681 19900 0 -76498.115 0 -76498.115 795.57681 20000 0 -76498.115 0 -76498.115 795.57681 20100 0 -76498.115 0 -76498.115 795.57681 20200 0 -76498.115 0 -76498.115 795.57681 20300 0 -76498.115 0 -76498.115 795.57681 20400 0 -76498.115 0 -76498.115 795.57681 20500 0 -76498.115 0 -76498.115 795.57681 20600 0 -76498.115 0 -76498.115 795.57681 20700 0 -76498.115 0 -76498.115 795.57681 20800 0 -76498.115 0 -76498.115 795.57681 20900 0 -76498.115 0 -76498.115 795.57681 21000 0 -76498.115 0 -76498.115 795.57681 21100 0 -76498.115 0 -76498.115 795.57681 21200 0 -76498.115 0 -76498.115 795.57681 21300 0 -76498.115 0 -76498.115 795.57681 21400 0 -76498.115 0 -76498.115 795.57681 21500 0 -76498.115 0 -76498.115 795.57681 21600 0 -76498.115 0 -76498.115 795.57681 21700 0 -76498.115 0 -76498.115 795.57681 21800 0 -76498.115 0 -76498.115 795.57681 21900 0 -76498.115 0 -76498.115 795.57681 22000 0 -76498.115 0 -76498.115 795.57681 22100 0 -76498.115 0 -76498.115 795.57681 22200 0 -76498.115 0 -76498.115 795.57681 22300 0 -76498.115 0 -76498.115 795.57681 22400 0 -76498.115 0 -76498.115 795.57681 22500 0 -76498.115 0 -76498.115 795.57681 22600 0 -76498.115 0 -76498.115 795.57681 22700 0 -76498.115 0 -76498.115 795.57681 22800 0 -76498.115 0 -76498.115 795.57681 22900 0 -76498.115 0 -76498.115 795.57681 22934 0 -76498.115 0 -76498.115 795.57681 Loop time of 425.865 on 32 procs for 11112 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76498.1150094 -76498.1150094 -76498.1150094 Force two-norm initial, final = 0.0395053 0.0395053 Force max component initial, final = 0.0126805 0.0126805 Final line search alpha, max atom move = 0.012322 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.84 | 350.61 | 389.47 | 254.8 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.294 | 62.318 | 151.02 | 557.3 | 14.63 Output | 0.01096 | 0.011178 | 0.012054 | 0.2 | 0.00 Modify | 0.13688 | 0.20966 | 0.31981 | 12.1 | 0.05 Other | | 12.71 | | | 2.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39743 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22934 0 -76498.115 0 -76498.115 795.57681 152119.73 23000 0 -76498.325 0 -76498.325 -1.4853953 152163.54 23100 0 -76498.325 0 -76498.325 -4.7540482 152163.9 23200 0 -76498.325 0 -76498.325 4.3761546 152163.28 23300 0 -76498.326 0 -76498.326 0.00017169123 152163.51 23400 0 -76498.326 0 -76498.326 0.764024 152163.45 23500 0 -76498.326 0 -76498.326 12.852713 152162.87 23600 0 -76498.326 0 -76498.326 0.67263555 152163.48 23700 0 -76498.326 0 -76498.326 0.24469433 152163.51 23800 0 -76498.326 0 -76498.326 0.016183879 152163.52 23900 0 -76498.326 0 -76498.326 -0.3186949 152163.53 24000 0 -76498.326 0 -76498.326 0.010880786 152163.53 24100 0 -76498.326 0 -76498.326 -0.017448799 152163.55 24200 0 -76498.326 0 -76498.326 1.9746287 152163.45 24300 0 -76498.326 0 -76498.326 -1.6103595 152163.65 24400 0 -76498.326 0 -76498.326 0.47959372 152163.53 24500 0 -76498.326 0 -76498.326 0.31028167 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-0.03406755 152163.74 37500 0 -76498.327 0 -76498.327 -0.41035905 152163.76 37600 0 -76498.327 0 -76498.327 -0.0060608011 152163.74 37700 0 -76498.327 0 -76498.327 3.5456263e-05 152163.74 37800 0 -76498.327 0 -76498.327 0.069008883 152163.74 37900 0 -76498.327 0 -76498.327 -0.0002195914 152163.74 38000 0 -76498.327 0 -76498.327 0.00068296599 152163.74 38100 0 -76498.327 0 -76498.327 -0.026675894 152163.74 38200 0 -76498.327 0 -76498.327 0.2014114 152163.73 38300 0 -76498.327 0 -76498.327 -0.0029109759 152163.74 38400 0 -76498.327 0 -76498.327 -0.00055022933 152163.74 38500 0 -76498.327 0 -76498.327 -0.0092144538 152163.74 38600 0 -76498.327 0 -76498.327 0.002916596 152163.74 38700 0 -76498.327 0 -76498.327 0.10636076 152163.74 38800 0 -76498.327 0 -76498.327 0.14434714 152163.73 38900 0 -76498.327 0 -76498.327 -0.089577321 152163.75 39000 0 -76498.327 0 -76498.327 0.0015590495 152163.74 39100 0 -76498.327 0 -76498.327 0.072722624 152163.74 39200 0 -76498.327 0 -76498.327 0.02310709 152163.74 39300 0 -76498.327 0 -76498.327 0.033369084 152163.74 39400 0 -76498.327 0 -76498.327 0.0011689192 152163.74 39500 0 -76498.327 0 -76498.327 0.058549326 152163.74 39600 0 -76498.327 0 -76498.327 0.0016366739 152163.74 39700 0 -76498.327 0 -76498.327 0.034072971 152163.74 39800 0 -76498.327 0 -76498.327 -0.12062902 152163.75 39865 0 -76498.327 0 -76498.327 0.020384939 152163.74 Loop time of 238.777 on 32 procs for 16931 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.1150094 -76498.3267554 -76498.3267554 Force two-norm initial, final = 353.08 0.0112145 Force max component initial, final = 336.644 0.00957394 Final line search alpha, max atom move = 0.000142134 1.36078e-06 Iterations, force evaluations = 16931 47948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.05 | 173.63 | 188.75 | 137.8 | 72.72 Neigh | 9.5135 | 20.742 | 24.853 | 113.7 | 8.69 Comm | 15.454 | 31.991 | 75.225 | 381.3 | 13.40 Output | 0.016448 | 0.016792 | 0.018116 | 0.2 | 0.01 Modify | 0.067812 | 0.098373 | 0.14995 | 7.5 | 0.04 Other | | 12.29 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2504.12 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 11552 Dangerous builds = 8298 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39865 0 -76498.327 0 -76498.327 0.020384939 152163.74 39900 0 -76498.327 0 -76498.327 -0.0017363601 152163.74 40000 0 -76498.327 0 -76498.327 0.014098319 152163.74 40100 0 -76498.327 0 -76498.327 0.010045463 152163.74 40200 0 -76498.327 0 -76498.327 -0.010877963 152163.74 40300 0 -76498.327 0 -76498.327 0.0081844328 152163.74 40400 0 -76498.327 0 -76498.327 0.014704908 152163.74 40500 0 -76498.327 0 -76498.327 -0.031583136 152163.74 40600 0 -76498.327 0 -76498.327 -0.081703289 152163.74 40700 0 -76498.327 0 -76498.327 0.070868768 152163.74 40800 0 -76498.327 0 -76498.327 0.00018125138 152163.74 40900 0 -76498.327 0 -76498.327 -0.0010814588 152163.74 41000 0 -76498.327 0 -76498.327 -0.025158251 152163.74 41100 0 -76498.327 0 -76498.327 0.011196412 152163.74 41200 0 -76498.327 0 -76498.327 0.0018491107 152163.74 41300 0 -76498.327 0 -76498.327 0.03617683 152163.74 41400 0 -76498.327 0 -76498.327 0.0095191732 152163.74 41500 0 -76498.327 0 -76498.327 -0.023951932 152163.74 41600 0 -76498.327 0 -76498.327 0.10585378 152163.74 41700 0 -76498.327 0 -76498.327 0.020841973 152163.74 41747 0 -76455.626 0 -76455.626 -400.20929 152163.74 Loop time of 24.2274 on 32 procs for 1882 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.3267554 -76498.3267561 -76455.6262459 Force two-norm initial, final = 0.0112226 67.4197 Force max component initial, final = 0.00958415 46.8657 Final line search alpha, max atom move = 4.75742e-05 0.0022296 Iterations, force evaluations = 1882 4997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.928 | 17.979 | 19.632 | 47.3 | 74.21 Neigh | 0.76753 | 1.6731 | 2.0056 | 32.3 | 6.91 Comm | 1.5254 | 3.2639 | 7.7737 | 124.4 | 13.47 Output | 0.0017879 | 0.0018489 | 0.0021305 | 0.1 | 0.01 Modify | 0.0069623 | 0.010583 | 0.015819 | 2.5 | 0.04 Other | | 1.299 | | | 5.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2504.12 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34056.6 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089810 Ave neighs/atom = 126.135 Neighbor list builds = 932 Dangerous builds = 607 print "GAMMA: $a $b ${ener}" GAMMA: 3 10 -76455.6262459199 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 11*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-11y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76348.765 0 -76348.765 1008.6763 100 0 -76483.104 0 -76483.104 -3724.79 200 0 -76495.739 0 -76495.739 -3774.9886 300 0 -76498.187 0 -76498.187 -263.00877 400 0 -76498.228 0 -76498.228 -214.65955 500 0 -76498.332 0 -76498.332 -49.285514 600 0 -76498.426 0 -76498.426 271.43841 700 0 -76498.463 0 -76498.463 428.57694 800 0 -76498.482 0 -76498.482 475.21632 900 0 -76498.488 0 -76498.488 506.68672 1000 0 -76498.495 0 -76498.495 559.46576 1100 0 -76498.497 0 -76498.497 579.74127 1200 0 -76498.498 0 -76498.498 593.55616 1300 0 -76498.5 0 -76498.5 613.60412 1400 0 -76498.501 0 -76498.501 632.24616 1500 0 -76498.502 0 -76498.502 641.82477 1600 0 -76498.503 0 -76498.503 642.38047 1700 0 -76498.507 0 -76498.507 717.26687 1800 0 -76498.507 0 -76498.507 723.9778 1900 0 -76498.508 0 -76498.508 728.92606 2000 0 -76498.508 0 -76498.508 738.73592 2100 0 -76498.509 0 -76498.509 809.74665 2200 0 -76498.509 0 -76498.509 809.68182 2300 0 -76498.509 0 -76498.509 809.95759 2400 0 -76498.509 0 -76498.509 810.23557 2500 0 -76498.509 0 -76498.509 810.26237 2600 0 -76498.509 0 -76498.509 810.4861 2700 0 -76498.509 0 -76498.509 810.66849 2800 0 -76498.509 0 -76498.509 810.66298 2900 0 -76498.509 0 -76498.509 811.011 3000 0 -76498.509 0 -76498.509 810.93126 3100 0 -76498.509 0 -76498.509 810.78149 3200 0 -76498.509 0 -76498.509 810.88879 3300 0 -76498.509 0 -76498.509 810.95052 3400 0 -76498.509 0 -76498.509 810.93865 3500 0 -76498.509 0 -76498.509 810.96696 3600 0 -76498.509 0 -76498.509 811.15715 3700 0 -76498.509 0 -76498.509 811.03647 3800 0 -76498.509 0 -76498.509 811.03585 3900 0 -76498.509 0 -76498.509 811.08583 4000 0 -76498.509 0 -76498.509 811.06623 4100 0 -76498.509 0 -76498.509 811.23783 4200 0 -76498.509 0 -76498.509 811.00829 4300 0 -76498.509 0 -76498.509 811.05792 4400 0 -76498.509 0 -76498.509 811.06711 4500 0 -76498.509 0 -76498.509 811.04986 4600 0 -76498.509 0 -76498.509 811.05026 4700 0 -76498.509 0 -76498.509 811.04148 4800 0 -76498.509 0 -76498.509 811.04201 4885 0 -76498.509 0 -76498.509 811.04647 Loop time of 87.3206 on 32 procs for 4885 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76348.7645262 -76498.5089536 -76498.5089536 Force two-norm initial, final = 71.9597 9.54263e-05 Force max component initial, final = 6.24383 1.55755e-05 Final line search alpha, max atom move = 1 1.55755e-05 Iterations, force evaluations = 4885 20290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.649 | 71.612 | 79.518 | 116.2 | 82.01 Neigh | 0.001646 | 0.0036429 | 0.0044949 | 1.5 | 0.00 Comm | 5.7374 | 12.716 | 30.316 | 249.4 | 14.56 Output | 0.0046513 | 0.0047435 | 0.0050941 | 0.1 | 0.01 Modify | 0.028034 | 0.041749 | 0.053266 | 3.8 | 0.05 Other | | 2.942 | | | 3.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34059 ave 39713 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4885 0 -76498.509 0 -76498.509 811.04647 4887 0 -76498.509 0 -76498.509 811.04623 Loop time of 0.0339377 on 32 procs for 2 steps with 8640 atoms 64.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.5089536 -76498.5089536 -76498.5089536 Force two-norm initial, final = 9.54263e-05 9.05559e-05 Force max component initial, final = 1.55755e-05 1.80517e-05 Final line search alpha, max atom move = 1 1.80517e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01316 | 0.018256 | 0.020272 | 1.9 | 53.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013292 | 0.0031884 | 0.0079651 | 4.2 | 9.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 1.1459e-05 | 2.1935e-05 | 0.1 | 0.03 Other | | 0.01248 | | | 36.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2521.75 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39751 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4887 0 -76498.509 0 -76498.509 811.04623 152119.73 4900 0 -76498.712 0 -76498.712 -86.394216 152169.54 5000 0 -76498.716 0 -76498.716 -1.0065118 152165.43 5100 0 -76498.717 0 -76498.717 -0.24799902 152164.79 5200 0 -76498.717 0 -76498.717 -0.21244108 152164.97 5300 0 -76498.717 0 -76498.717 5.1884235 152164.54 5400 0 -76498.717 0 -76498.717 1.2490389 152164.93 5500 0 -76498.717 0 -76498.717 0.073791359 152165.04 5600 0 -76498.717 0 -76498.717 -0.82918325 152165.06 5700 0 -76498.718 0 -76498.718 -0.24282502 152165.13 5800 0 -76498.718 0 -76498.718 0.10312872 152165.11 5900 0 -76498.718 0 -76498.718 3.1934676 152164.97 6000 0 -76498.718 0 -76498.718 -0.42756895 152165.17 6100 0 -76498.718 0 -76498.718 0.031145777 152165.15 6200 0 -76498.718 0 -76498.718 -6.1730534 152165.46 6300 0 -76498.718 0 -76498.718 -0.0080338182 152165.18 6400 0 -76498.718 0 -76498.718 2.607958 152165.05 6500 0 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-76498.719 0.027541725 152165.4 30600 0 -76498.719 0 -76498.719 -0.027749831 152165.4 30700 0 -76498.719 0 -76498.719 -0.0019145408 152165.4 30800 0 -76498.719 0 -76498.719 0.10958638 152165.39 30900 0 -76498.719 0 -76498.719 0.0025069092 152165.4 31000 0 -76498.719 0 -76498.719 -0.17244945 152165.41 31100 0 -76498.719 0 -76498.719 0.025484796 152165.4 31200 0 -76498.719 0 -76498.719 -0.0077768059 152165.4 31300 0 -76498.719 0 -76498.719 0.014583394 152165.4 31400 0 -76498.719 0 -76498.719 -0.054434819 152165.4 31500 0 -76498.719 0 -76498.719 -0.025625497 152165.4 31600 0 -76498.719 0 -76498.719 0.0054976981 152165.4 31700 0 -76498.719 0 -76498.719 -0.0022777877 152165.4 31800 0 -76498.719 0 -76498.719 0.0046437589 152165.4 31900 0 -76498.719 0 -76498.719 0.0052996064 152165.4 32000 0 -76498.719 0 -76498.719 0.073627245 152165.4 32100 0 -76498.719 0 -76498.719 0.0072504251 152165.4 32200 0 -76498.719 0 -76498.719 0.017243842 152165.4 32300 0 -76498.719 0 -76498.719 0.0021523047 152165.4 32400 0 -76498.719 0 -76498.719 -0.0019527651 152165.4 32500 0 -76498.719 0 -76498.719 -0.0027843765 152165.4 32600 0 -76498.719 0 -76498.719 -0.0064679359 152165.4 32700 0 -76498.719 0 -76498.719 0.0056064404 152165.4 32800 0 -76498.719 0 -76498.719 -0.05089245 152165.4 32900 0 -76498.719 0 -76498.719 -0.21922559 152165.41 33000 0 -76498.719 0 -76498.719 0.0050344572 152165.4 33100 0 -76498.719 0 -76498.719 -0.12693836 152165.41 33200 0 -76498.719 0 -76498.719 -0.0013384843 152165.4 33300 0 -76498.719 0 -76498.719 0.0098433058 152165.4 33400 0 -76498.719 0 -76498.719 0.073043884 152165.4 33500 0 -76498.719 0 -76498.719 0.097549528 152165.4 33600 0 -76498.719 0 -76498.719 0.00034470155 152165.4 33700 0 -76498.719 0 -76498.719 0.0060514686 152165.4 33800 0 -76498.719 0 -76498.719 0.0016082703 152165.4 33900 0 -76498.719 0 -76498.719 -0.0062319127 152165.4 34000 0 -76498.719 0 -76498.719 -0.0084655141 152165.4 34100 0 -76498.719 0 -76498.719 0.00022366577 152165.4 34200 0 -76498.719 0 -76498.719 0.0075529905 152165.4 34300 0 -76498.719 0 -76498.719 -0.0024250698 152165.4 34400 0 -76498.719 0 -76498.719 0.00019529831 152165.4 34500 0 -76498.719 0 -76498.719 -0.023185808 152165.4 34600 0 -76498.719 0 -76498.719 -0.017966146 152165.4 34700 0 -76498.719 0 -76498.719 -0.0015628883 152165.4 34800 0 -76498.719 0 -76498.719 -0.0008513037 152165.4 34887 0 -76498.719 0 -76498.719 0.0042607207 152165.4 Loop time of 362.97 on 32 procs for 30000 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.5089536 -76498.7186837 -76498.7186837 Force two-norm initial, final = 352.041 0.0017548 Force max component initial, final = 336.017 0.00169399 Final line search alpha, max atom move = 1 0.00169399 Iterations, force evaluations = 30000 74008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.3 | 267.02 | 291.31 | 176.6 | 73.56 Neigh | 12.588 | 27.466 | 32.885 | 130.9 | 7.57 Comm | 23.434 | 49.036 | 113.47 | 465.8 | 13.51 Output | 0.029477 | 0.029998 | 0.032322 | 0.3 | 0.01 Modify | 0.10358 | 0.15548 | 0.24154 | 10.1 | 0.04 Other | | 19.26 | | | 5.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.75 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 15284 Dangerous builds = 10195 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34887 0 -76498.719 0 -76498.719 0.0042607207 152165.4 34900 0 -76498.719 0 -76498.719 -0.71722897 152165.44 35000 0 -76498.719 0 -76498.719 -0.0016057339 152165.4 35100 0 -76498.719 0 -76498.719 -0.0077763263 152165.4 35200 0 -76498.719 0 -76498.719 0.020545916 152165.4 35300 0 -76498.719 0 -76498.719 -3.4208563e-05 152165.4 Loop time of 4.41017 on 32 procs for 413 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.7186837 -76498.7186838 -76498.7186838 Force two-norm initial, final = 0.00175381 9.81549e-05 Force max component initial, final = 0.00169298 2.13898e-05 Final line search alpha, max atom move = 1 2.13898e-05 Iterations, force evaluations = 413 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5256 | 3.32 | 3.6489 | 21.7 | 75.28 Neigh | 0.095733 | 0.20847 | 0.24949 | 11.4 | 4.73 Comm | 0.27271 | 0.59528 | 1.4056 | 53.1 | 13.50 Output | 0.00037885 | 0.00040264 | 0.00044227 | 0.1 | 0.01 Modify | 0.001312 | 0.002003 | 0.0030143 | 1.1 | 0.05 Other | | 0.284 | | | 6.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518.75 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 116 Dangerous builds = 72 print "GAMMA: $a $b ${ener}" GAMMA: 3 11 -76498.7186837558 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 12*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-12y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76336.297 0 -76336.297 1463.3876 100 0 -76486.056 0 -76486.056 -3883.2051 200 0 -76496.537 0 -76496.537 -3576.6159 300 0 -76498.333 0 -76498.333 -961.49983 400 0 -76498.583 0 -76498.583 -503.69805 500 0 -76498.724 0 -76498.724 -137.16418 600 0 -76498.771 0 -76498.771 -1.3652535 700 0 -76498.783 0 -76498.783 48.442893 800 0 -76498.862 0 -76498.862 654.9574 900 0 -76498.863 0 -76498.863 711.34621 1000 0 -76498.864 0 -76498.864 717.31276 1100 0 -76498.864 0 -76498.864 729.65057 1200 0 -76498.864 0 -76498.864 738.27136 1300 0 -76498.864 0 -76498.864 745.91658 1400 0 -76498.864 0 -76498.864 776.85099 1500 0 -76498.864 0 -76498.864 780.67466 1600 0 -76498.864 0 -76498.864 783.47876 1700 0 -76498.864 0 -76498.864 786.51368 1800 0 -76498.865 0 -76498.865 790.21656 1900 0 -76498.865 0 -76498.865 815.60812 2000 0 -76498.865 0 -76498.865 815.17586 2100 0 -76498.865 0 -76498.865 813.65852 2200 0 -76498.865 0 -76498.865 812.08697 2300 0 -76498.865 0 -76498.865 811.71396 2400 0 -76498.865 0 -76498.865 811.03133 2500 0 -76498.865 0 -76498.865 810.1355 2600 0 -76498.865 0 -76498.865 809.64744 2700 0 -76498.865 0 -76498.865 806.86949 2800 0 -76498.865 0 -76498.865 806.79443 2900 0 -76498.865 0 -76498.865 803.72912 3000 0 -76498.865 0 -76498.865 804.15282 3100 0 -76498.865 0 -76498.865 804.85207 3124 0 -76498.865 0 -76498.865 804.97674 Loop time of 64.7154 on 32 procs for 3124 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76336.2974641 -76498.8646148 -76498.8646148 Force two-norm initial, final = 86.4804 8.40476e-05 Force max component initial, final = 8.12882 2.3339e-05 Final line search alpha, max atom move = 1 2.3339e-05 Iterations, force evaluations = 3124 15074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.428 | 53.239 | 59.047 | 99.9 | 82.27 Neigh | 0.0016501 | 0.0036466 | 0.0044899 | 1.5 | 0.01 Comm | 4.3165 | 9.3979 | 22.422 | 214.9 | 14.52 Output | 0.0030019 | 0.0031114 | 0.0033474 | 0.1 | 0.00 Modify | 0.020717 | 0.030808 | 0.041263 | 3.4 | 0.05 Other | | 2.041 | | | 3.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34056.8 ave 39722 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089816 Ave neighs/atom = 126.136 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3124 0 -76498.865 0 -76498.865 804.97674 3126 0 -76498.865 0 -76498.865 804.97662 Loop time of 0.034331 on 32 procs for 2 steps with 8640 atoms 62.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.8646148 -76498.8646148 -76498.8646148 Force two-norm initial, final = 8.40476e-05 7.21332e-05 Force max component initial, final = 2.3339e-05 2.43358e-05 Final line search alpha, max atom move = 1 2.43358e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013143 | 0.018277 | 0.020411 | 1.9 | 53.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013609 | 0.0033108 | 0.0081286 | 4.1 | 9.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 1.1571e-05 | 1.9789e-05 | 0.1 | 0.03 Other | | 0.01273 | | | 37.09 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2536 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.6 ave 39753 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090450 Ave neighs/atom = 126.209 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3126 0 -76498.865 0 -76498.865 804.97662 152119.73 3200 0 -76499.071 0 -76499.071 13.946257 152163.62 3300 0 -76499.071 0 -76499.071 10.584632 152164 3400 0 -76499.071 0 -76499.071 -0.49445478 152164.66 3500 0 -76499.072 0 -76499.072 -0.7450914 152164.66 3600 0 -76499.072 0 -76499.072 0.026838873 152164.64 3700 0 -76499.072 0 -76499.072 -1.0260666 152164.9 3800 0 -76499.072 0 -76499.072 -0.29906667 152164.8 3900 0 -76499.072 0 -76499.072 -0.074298702 152164.85 4000 0 -76499.072 0 -76499.072 0.68412995 152164.83 4100 0 -76499.072 0 -76499.072 0.29527296 152164.85 4200 0 -76499.072 0 -76499.072 -2.9195568 152164.88 4300 0 -76499.072 0 -76499.072 0.23986776 152164.94 4400 0 -76499.072 0 -76499.072 -0.19794477 152164.96 4500 0 -76499.072 0 -76499.072 -0.031360452 152164.98 4600 0 -76499.072 0 -76499.072 -0.14533724 152164.99 4700 0 -76499.072 0 -76499.072 -0.029254416 152165.01 4800 0 -76499.073 0 -76499.073 -5.0063207 152165.5 4900 0 -76499.073 0 -76499.073 -0.24240906 152165.29 5000 0 -76499.073 0 -76499.073 -0.34498135 152165.29 5100 0 -76499.073 0 -76499.073 -0.56590313 152165.31 5200 0 -76499.073 0 -76499.073 0.238901 152165.26 5300 0 -76499.073 0 -76499.073 -0.03337456 152165.28 5400 0 -76499.073 0 -76499.073 0.99232839 152165.23 5500 0 -76499.073 0 -76499.073 0.55604923 152165.25 5600 0 -76499.073 0 -76499.073 -0.092246931 152165.28 5700 0 -76499.073 0 -76499.073 0.53590083 152165.25 5800 0 -76499.073 0 -76499.073 0.065521254 152165.27 5900 0 -76499.073 0 -76499.073 0.58655361 152165.24 6000 0 -76499.073 0 -76499.073 0.53077892 152165.25 6100 0 -76499.073 0 -76499.073 0.80691706 152165.23 6200 0 -76499.073 0 -76499.073 -0.79943298 152165.32 6300 0 -76499.073 0 -76499.073 -0.041663609 152165.28 6400 0 -76499.073 0 -76499.073 0.091541924 152165.25 6500 0 -76499.073 0 -76499.073 0.0015946425 152165.27 6600 0 -76499.073 0 -76499.073 -1.123161 152165.33 6700 0 -76499.073 0 -76499.073 -0.00017387108 152165.27 6800 0 -76499.073 0 -76499.073 -0.046353109 152165.27 6900 0 -76499.073 0 -76499.073 -0.81987188 152165.32 7000 0 -76499.073 0 -76499.073 1.2628657 152165.2 7100 0 -76499.073 0 -76499.073 -0.35293852 152165.29 7200 0 -76499.073 0 -76499.073 -0.052880769 152165.27 7300 0 -76499.073 0 -76499.073 0.10863563 152165.26 7400 0 -76499.073 0 -76499.073 -0.34077943 152165.29 7500 0 -76499.073 0 -76499.073 -0.52559686 152165.3 7600 0 -76499.073 0 -76499.073 -0.17162418 152165.28 7700 0 -76499.073 0 -76499.073 -0.22519271 152165.28 7800 0 -76499.073 0 -76499.073 -0.26864575 152165.28 7900 0 -76499.073 0 -76499.073 -0.076165786 152165.27 8000 0 -76499.073 0 -76499.073 -0.034810774 152165.27 8100 0 -76499.073 0 -76499.073 -0.0042535944 152165.27 8200 0 -76499.073 0 -76499.073 1.0149026 152165.22 8300 0 -76499.073 0 -76499.073 -0.0026230769 152165.27 8400 0 -76499.073 0 -76499.073 2.2092517 152165.15 8500 0 -76499.073 0 -76499.073 -0.1545654 152165.28 8600 0 -76499.073 0 -76499.073 0.25335741 152165.25 8700 0 -76499.073 0 -76499.073 0.059847235 152165.27 8800 0 -76499.073 0 -76499.073 -0.084027406 152165.27 8900 0 -76499.073 0 -76499.073 0.059347823 152165.27 9000 0 -76499.073 0 -76499.073 -0.14723368 152165.28 9100 0 -76499.073 0 -76499.073 0.011404426 152165.27 9200 0 -76499.073 0 -76499.073 -0.70442152 152165.33 9300 0 -76499.073 0 -76499.073 0.013281473 152165.27 9400 0 -76499.073 0 -76499.073 0.0026335818 152165.27 9500 0 -76499.073 0 -76499.073 3.0754674 152165.1 9600 0 -76499.073 0 -76499.073 0.015237992 152165.27 9700 0 -76499.073 0 -76499.073 0.53670428 152165.24 9800 0 -76499.073 0 -76499.073 -0.061361799 152165.27 9900 0 -76499.073 0 -76499.073 0.076296713 152165.26 10000 0 -76499.073 0 -76499.073 -7.7017168 152165.7 10100 0 -76499.073 0 -76499.073 -0.31037098 152165.29 10200 0 -76499.073 0 -76499.073 -0.058505198 152165.27 10300 0 -76499.073 0 -76499.073 -0.038000487 152165.27 10400 0 -76499.073 0 -76499.073 -0.096011317 152165.28 10500 0 -76499.073 0 -76499.073 -0.32253463 152165.29 10600 0 -76499.073 0 -76499.073 -0.057106904 152165.27 10700 0 -76499.073 0 -76499.073 -0.26353526 152165.29 10800 0 -76499.073 0 -76499.073 -0.050412818 152165.27 10900 0 -76499.073 0 -76499.073 -0.039805623 152165.27 11000 0 -76499.073 0 -76499.073 -0.28794716 152165.29 11100 0 -76499.073 0 -76499.073 -0.1565214 152165.28 11200 0 -76499.073 0 -76499.073 -0.19895183 152165.28 11300 0 -76499.073 0 -76499.073 -0.17351383 152165.28 11400 0 -76499.073 0 -76499.073 -0.37697341 152165.29 11500 0 -76499.073 0 -76499.073 -0.35658414 152165.29 11600 0 -76499.073 0 -76499.073 -0.11911421 152165.28 11700 0 -76499.073 0 -76499.073 -0.27581735 152165.29 11800 0 -76499.073 0 -76499.073 -0.13386247 152165.28 11900 0 -76499.073 0 -76499.073 -0.18006371 152165.28 12000 0 -76499.073 0 -76499.073 -0.15843053 152165.28 12100 0 -76499.073 0 -76499.073 -0.063763764 152165.27 12200 0 -76499.073 0 -76499.073 -0.17733184 152165.28 12300 0 -76499.073 0 -76499.073 -0.15557551 152165.28 12400 0 -76499.073 0 -76499.073 -0.054348499 152165.27 12500 0 -76499.073 0 -76499.073 -0.3505414 152165.29 12600 0 -76499.073 0 -76499.073 -0.034768622 152165.27 12700 0 -76499.073 0 -76499.073 -0.073527311 152165.27 12800 0 -76499.073 0 -76499.073 -0.069461867 152165.27 12900 0 -76499.073 0 -76499.073 -0.05977957 152165.27 13000 0 -76499.073 0 -76499.073 -0.18310934 152165.28 13100 0 -76499.073 0 -76499.073 -0.080003014 152165.27 13200 0 -76499.073 0 -76499.073 -0.15549527 152165.28 13300 0 -76499.073 0 -76499.073 -0.13284964 152165.28 13400 0 -76499.073 0 -76499.073 -0.086499578 152165.28 13500 0 -76499.073 0 -76499.073 -0.057265813 152165.27 13600 0 -76499.073 0 -76499.073 -0.094905331 152165.28 13700 0 -76499.073 0 -76499.073 -0.10124435 152165.28 13800 0 -76499.073 0 -76499.073 -0.47543929 152165.3 13900 0 -76499.073 0 -76499.073 0.099697506 152165.27 14000 0 -76499.073 0 -76499.073 -0.026777588 152165.27 14100 0 -76499.073 0 -76499.073 0.073742726 152165.27 14200 0 -76499.073 0 -76499.073 -0.13351123 152165.28 14300 0 -76499.073 0 -76499.073 -0.0035957381 152165.27 14400 0 -76499.073 0 -76499.073 -0.095856852 152165.28 14500 0 -76499.073 0 -76499.073 -0.0020048558 152165.27 14600 0 -76499.073 0 -76499.073 0.079666459 152165.27 14700 0 -76499.073 0 -76499.073 -0.079751002 152165.27 14800 0 -76499.073 0 -76499.073 -1.8718617 152165.36 14900 0 -76499.073 0 -76499.073 -0.012049716 152165.27 15000 0 -76499.073 0 -76499.073 -0.0058222066 152165.27 15100 0 -76499.073 0 -76499.073 -0.013658048 152165.27 15200 0 -76499.073 0 -76499.073 -0.040369816 152165.27 15252 0 -76499.073 0 -76499.073 -0.0069799615 152165.27 Loop time of 169.425 on 32 procs for 12126 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.8646148 -76499.0729086 -76499.0729086 Force two-norm initial, final = 350.874 0.00790018 Force max component initial, final = 334.695 0.0056995 Final line search alpha, max atom move = 0.000225972 1.28793e-06 Iterations, force evaluations = 12126 31710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.486 | 116.48 | 124.83 | 89.3 | 68.75 Neigh | 10.353 | 22.609 | 27.039 | 118.9 | 13.34 Comm | 11.285 | 22.017 | 49.641 | 296.3 | 13.00 Output | 0.011785 | 0.011984 | 0.012899 | 0.2 | 0.01 Modify | 0.04613 | 0.06865 | 0.10317 | 6.5 | 0.04 Other | | 8.239 | | | 4.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 12574 Dangerous builds = 10174 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15252 0 -76499.073 0 -76499.073 -0.0069799615 152165.27 15300 0 -76499.073 0 -76499.073 -0.033118269 152165.27 15400 0 -76499.073 0 -76499.073 0.041123314 152165.26 15500 0 -76499.073 0 -76499.073 0.0016992025 152165.27 15600 0 -76499.073 0 -76499.073 -0.0069672515 152165.27 15700 0 -76499.073 0 -76499.073 -0.0048270063 152165.27 15765 0 -76499.073 0 -76499.073 0.017667862 152165.27 Loop time of 6.46324 on 32 procs for 513 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.0729086 -76499.0729087 -76499.0729087 Force two-norm initial, final = 0.00790303 0.00688129 Force max component initial, final = 0.00570554 0.0066511 Final line search alpha, max atom move = 0.000245248 1.63117e-06 Iterations, force evaluations = 513 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7095 | 4.7666 | 5.2156 | 24.1 | 73.75 Neigh | 0.19907 | 0.43497 | 0.52053 | 16.5 | 6.73 Comm | 0.41307 | 0.872 | 2.0057 | 61.5 | 13.49 Output | 0.00049806 | 0.00051791 | 0.00055695 | 0.1 | 0.01 Modify | 0.0019562 | 0.0027973 | 0.0041974 | 1.2 | 0.04 Other | | 0.3864 | | | 5.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2532.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 242 Dangerous builds = 157 print "GAMMA: $a $b ${ener}" GAMMA: 3 12 -76499.0729086878 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 13*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-13y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76321.724 0 -76321.724 1963.0029 100 0 -76488.39 0 -76488.39 -3864.3344 200 0 -76497.961 0 -76497.961 -2224.9957 300 0 -76498.465 0 -76498.465 -1547.0326 400 0 -76498.644 0 -76498.644 -1238.208 500 0 -76498.787 0 -76498.787 -993.96763 600 0 -76498.917 0 -76498.917 -714.23446 700 0 -76498.965 0 -76498.965 -581.07105 800 0 -76499.075 0 -76499.075 -206.76009 900 0 -76499.133 0 -76499.133 83.974309 1000 0 -76499.17 0 -76499.17 402.01023 1100 0 -76499.174 0 -76499.174 447.77394 1200 0 -76499.178 0 -76499.178 512.58422 1300 0 -76499.179 0 -76499.179 538.38735 1400 0 -76499.183 0 -76499.183 640.93331 1500 0 -76499.184 0 -76499.184 655.99318 1600 0 -76499.184 0 -76499.184 699.17187 1700 0 -76499.185 0 -76499.185 715.12263 1800 0 -76499.185 0 -76499.185 741.09705 1900 0 -76499.185 0 -76499.185 759.04 2000 0 -76499.185 0 -76499.185 767.02748 2100 0 -76499.185 0 -76499.185 774.453 2200 0 -76499.185 0 -76499.185 777.71248 2300 0 -76499.185 0 -76499.185 780.21045 2400 0 -76499.185 0 -76499.185 788.62917 2500 0 -76499.185 0 -76499.185 791.36116 2600 0 -76499.185 0 -76499.185 799.3761 2700 0 -76499.185 0 -76499.185 798.92974 2800 0 -76499.185 0 -76499.185 798.80374 2900 0 -76499.185 0 -76499.185 798.70723 3000 0 -76499.185 0 -76499.185 798.65414 3100 0 -76499.185 0 -76499.185 798.49414 3200 0 -76499.185 0 -76499.185 798.31955 3300 0 -76499.185 0 -76499.185 798.41381 3301 0 -76499.185 0 -76499.185 798.41038 Loop time of 62.0658 on 32 procs for 3301 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76321.723647 -76499.1852271 -76499.1852271 Force two-norm initial, final = 101.38 9.38744e-05 Force max component initial, final = 10.3621 1.62299e-05 Final line search alpha, max atom move = 1 1.62299e-05 Iterations, force evaluations = 3301 14485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.741 | 50.953 | 56.579 | 97.6 | 82.09 Neigh | 0.0016489 | 0.0036464 | 0.0044911 | 1.5 | 0.01 Comm | 4.0829 | 9.0068 | 21.429 | 208.6 | 14.51 Output | 0.0031376 | 0.003232 | 0.0034521 | 0.1 | 0.01 Modify | 0.019664 | 0.029883 | 0.040807 | 3.6 | 0.05 Other | | 2.069 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.88 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34054.5 ave 39721 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3301 0 -76499.185 0 -76499.185 798.41038 3302 0 -76499.185 0 -76499.185 798.41328 Loop time of 0.0257134 on 32 procs for 1 steps with 8640 atoms 55.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.1852271 -76499.1852271 -76499.1852271 Force two-norm initial, final = 9.38744e-05 8.56947e-05 Force max component initial, final = 1.62299e-05 1.49027e-05 Final line search alpha, max atom move = 1 1.49027e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080459 | 0.011229 | 0.012487 | 1.5 | 43.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081491 | 0.0019792 | 0.005007 | 3.3 | 7.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.251e-06 | 9.7752e-06 | 0.1 | 0.02 Other | | 0.0125 | | | 48.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2555.88 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3302 0 -76499.185 0 -76499.185 798.41328 152119.73 3400 0 -76499.39 0 -76499.39 -9.8962332 152164.7 3500 0 -76499.39 0 -76499.39 -0.21570817 152164.38 3600 0 -76499.391 0 -76499.391 0.46076037 152164.21 3700 0 -76499.391 0 -76499.391 -0.050307952 152164.31 3800 0 -76499.391 0 -76499.391 0.12243836 152164.31 3900 0 -76499.391 0 -76499.391 -1.051019 152164.4 4000 0 -76499.391 0 -76499.391 -0.23136943 152164.35 4100 0 -76499.391 0 -76499.391 -2.111245 152164.5 4200 0 -76499.391 0 -76499.391 0.12336835 152164.38 4300 0 -76499.391 0 -76499.391 1.4272989 152164.36 4400 0 -76499.391 0 -76499.391 1.9199509 152164.47 4500 0 -76499.391 0 -76499.391 -1.5336812 152164.67 4600 0 -76499.391 0 -76499.391 0.58200346 152164.56 4700 0 -76499.391 0 -76499.391 0.28324339 152164.61 4800 0 -76499.392 0 -76499.392 -0.02608155 152164.98 4900 0 -76499.392 0 -76499.392 -0.31844767 152164.97 5000 0 -76499.392 0 -76499.392 -1.3751818 152165.04 5100 0 -76499.392 0 -76499.392 -0.1094626 152164.97 5200 0 -76499.392 0 -76499.392 -0.10952609 152164.97 5300 0 -76499.392 0 -76499.392 0.102185 152164.95 5400 0 -76499.392 0 -76499.392 0.011653629 152164.96 5500 0 -76499.392 0 -76499.392 -0.32477909 152164.98 5600 0 -76499.392 0 -76499.392 -0.0059295301 152164.96 5700 0 -76499.392 0 -76499.392 -0.85502804 152165 5800 0 -76499.392 0 -76499.392 0.93990683 152164.89 5900 0 -76499.392 0 -76499.392 -0.043459319 152164.88 6000 0 -76499.392 0 -76499.392 -0.43541237 152164.9 6100 0 -76499.392 0 -76499.392 -0.12710639 152164.89 6200 0 -76499.392 0 -76499.392 0.18000187 152164.87 6300 0 -76499.392 0 -76499.392 0.12440651 152164.87 6400 0 -76499.392 0 -76499.392 -0.29876399 152164.9 6500 0 -76499.392 0 -76499.392 0.42862731 152164.87 6600 0 -76499.392 0 -76499.392 0.28293615 152164.87 6700 0 -76499.392 0 -76499.392 -0.2584157 152164.91 6800 0 -76499.392 0 -76499.392 -0.18725725 152164.9 6900 0 -76499.392 0 -76499.392 -0.011160929 152164.89 7000 0 -76499.392 0 -76499.392 0.54656656 152164.86 7100 0 -76499.392 0 -76499.392 -0.033101548 152164.95 7200 0 -76499.392 0 -76499.392 0.41924489 152164.93 7300 0 -76499.392 0 -76499.392 -0.10777608 152164.96 7400 0 -76499.392 0 -76499.392 -0.027298717 152164.96 7500 0 -76499.392 0 -76499.392 -0.097048124 152164.96 7600 0 -76499.392 0 -76499.392 0.015431083 152164.95 7700 0 -76499.392 0 -76499.392 -0.0091272275 152164.95 7800 0 -76499.392 0 -76499.392 -0.061380909 152164.95 7900 0 -76499.392 0 -76499.392 -0.002322119 152164.95 8000 0 -76499.392 0 -76499.392 0.16262071 152164.94 8100 0 -76499.392 0 -76499.392 0.001329731 152164.95 8200 0 -76499.392 0 -76499.392 0.010168177 152164.95 8300 0 -76499.392 0 -76499.392 0.040823801 152164.95 8400 0 -76499.392 0 -76499.392 -0.0075356834 152164.95 8500 0 -76499.392 0 -76499.392 -0.19412145 152164.95 8600 0 -76499.392 0 -76499.392 -0.23399971 152164.96 8700 0 -76499.392 0 -76499.392 0.014540644 152164.94 8800 0 -76499.392 0 -76499.392 0.14170335 152164.93 8900 0 -76499.392 0 -76499.392 0.065581372 152164.94 9000 0 -76499.392 0 -76499.392 0.069018627 152164.88 9100 0 -76499.392 0 -76499.392 -0.1558994 152164.89 9200 0 -76499.392 0 -76499.392 -0.15017962 152164.9 9300 0 -76499.392 0 -76499.392 -0.048528094 152164.9 9400 0 -76499.392 0 -76499.392 -0.95099758 152164.94 9500 0 -76499.392 0 -76499.392 0.0047096855 152164.89 9600 0 -76499.392 0 -76499.392 0.0053756536 152164.89 9700 0 -76499.392 0 -76499.392 -0.013505654 152164.9 9800 0 -76499.392 0 -76499.392 -0.13531248 152164.91 9900 0 -76499.392 0 -76499.392 -0.12036006 152164.91 10000 0 -76499.392 0 -76499.392 0.0091949795 152164.9 10100 0 -76499.392 0 -76499.392 -0.0076193071 152164.9 10200 0 -76499.392 0 -76499.392 0.002240129 152164.9 10300 0 -76499.392 0 -76499.392 0.079221675 152164.9 10400 0 -76499.392 0 -76499.392 0.020855164 152164.9 10500 0 -76499.392 0 -76499.392 0.057062227 152164.9 10600 0 -76499.392 0 -76499.392 0.023343406 152164.9 10700 0 -76499.392 0 -76499.392 0.12348748 152164.9 10800 0 -76499.392 0 -76499.392 0.18383944 152164.9 10900 0 -76499.392 0 -76499.392 -0.0057679066 152164.91 11000 0 -76499.392 0 -76499.392 0.11577872 152164.9 11100 0 -76499.392 0 -76499.392 -0.0022405015 152164.91 11200 0 -76499.392 0 -76499.392 -0.13353314 152164.92 11300 0 -76499.392 0 -76499.392 0.043889928 152164.91 11400 0 -76499.392 0 -76499.392 0.00029204076 152164.92 11500 0 -76499.392 0 -76499.392 -0.0013781279 152164.92 11600 0 -76499.392 0 -76499.392 -0.017701444 152164.92 11700 0 -76499.392 0 -76499.392 -0.84964827 152164.96 11800 0 -76499.392 0 -76499.392 -0.0082260037 152164.92 11900 0 -76499.392 0 -76499.392 0.0040383086 152164.92 12000 0 -76499.392 0 -76499.392 -0.0046482395 152164.92 12100 0 -76499.392 0 -76499.392 -0.0035672789 152164.92 12200 0 -76499.392 0 -76499.392 -0.0024508955 152164.92 12300 0 -76499.392 0 -76499.392 -0.0012901315 152164.92 12400 0 -76499.392 0 -76499.392 0.06903366 152164.92 12500 0 -76499.392 0 -76499.392 -0.00042919403 152164.92 12600 0 -76499.392 0 -76499.392 0.060364845 152164.92 12700 0 -76499.392 0 -76499.392 0.0081921145 152164.92 12800 0 -76499.392 0 -76499.392 -0.044260086 152164.92 12900 0 -76499.392 0 -76499.392 -0.046960752 152164.92 13000 0 -76499.392 0 -76499.392 0.055606564 152164.92 13100 0 -76499.392 0 -76499.392 0.0059220641 152164.92 13200 0 -76499.392 0 -76499.392 -0.00010385988 152164.92 13300 0 -76499.392 0 -76499.392 -0.0029882307 152164.92 13400 0 -76499.392 0 -76499.392 0.0012063489 152164.92 13500 0 -76499.392 0 -76499.392 -0.044850527 152164.93 13600 0 -76499.392 0 -76499.392 0.0073514881 152164.92 13700 0 -76499.392 0 -76499.392 0.0026861038 152164.92 13800 0 -76499.392 0 -76499.392 -0.015158207 152164.92 13900 0 -76499.392 0 -76499.392 -0.01379304 152164.92 14000 0 -76499.392 0 -76499.392 -0.0056728088 152164.92 14100 0 -76499.392 0 -76499.392 0.0020927781 152164.92 14200 0 -76499.392 0 -76499.392 0.0010949369 152164.93 14300 0 -76499.392 0 -76499.392 0.042359984 152164.92 14400 0 -76499.392 0 -76499.392 -0.017262853 152164.93 14500 0 -76499.392 0 -76499.392 -0.0031909683 152164.93 14600 0 -76499.392 0 -76499.392 -0.040742273 152164.93 14700 0 -76499.392 0 -76499.392 -0.0019347436 152164.93 14800 0 -76499.392 0 -76499.392 -0.00058905903 152164.93 14900 0 -76499.392 0 -76499.392 0.38594632 152164.9 15000 0 -76499.392 0 -76499.392 -0.019201152 152164.93 15100 0 -76499.392 0 -76499.392 -0.11460566 152164.93 15200 0 -76499.392 0 -76499.392 -0.00019176136 152164.93 15300 0 -76499.392 0 -76499.392 -0.029769113 152164.93 15400 0 -76499.392 0 -76499.392 0.0021666788 152164.93 15500 0 -76499.392 0 -76499.392 -0.0014824363 152164.93 15600 0 -76499.392 0 -76499.392 0.0099617231 152164.93 15700 0 -76499.392 0 -76499.392 0.0047021414 152164.93 15800 0 -76499.392 0 -76499.392 0.0026092882 152164.93 15900 0 -76499.392 0 -76499.392 0.0058584337 152164.93 16000 0 -76499.392 0 -76499.392 -0.00044656377 152164.93 16100 0 -76499.392 0 -76499.392 -0.029677485 152164.93 16200 0 -76499.392 0 -76499.392 0.00047543262 152164.93 16300 0 -76499.392 0 -76499.392 -0.00083733412 152164.93 16400 0 -76499.392 0 -76499.392 -0.005367806 152164.93 16500 0 -76499.392 0 -76499.392 0.084193384 152164.92 16600 0 -76499.392 0 -76499.392 0.031122962 152164.92 16700 0 -76499.392 0 -76499.392 0.014979298 152164.93 16800 0 -76499.392 0 -76499.392 -0.041659033 152164.94 16900 0 -76499.392 0 -76499.392 0.013466817 152164.94 17000 0 -76499.392 0 -76499.392 -0.0047657336 152164.94 17100 0 -76499.392 0 -76499.392 -0.055374507 152164.94 17200 0 -76499.392 0 -76499.392 0.021254896 152164.94 17300 0 -76499.392 0 -76499.392 0.020284923 152164.94 17400 0 -76499.392 0 -76499.392 -0.010835299 152164.94 17500 0 -76499.392 0 -76499.392 0.00033832116 152164.94 17600 0 -76499.392 0 -76499.392 -0.0016283411 152164.94 17700 0 -76499.392 0 -76499.392 0.074226224 152164.93 17800 0 -76499.392 0 -76499.392 -0.070867767 152164.94 17900 0 -76499.392 0 -76499.392 -0.071617249 152164.94 18000 0 -76499.392 0 -76499.392 -0.049842274 152164.94 18100 0 -76499.392 0 -76499.392 0.002043781 152164.94 18200 0 -76499.392 0 -76499.392 -0.066014446 152164.94 18300 0 -76499.392 0 -76499.392 -0.0085231264 152164.94 18400 0 -76499.392 0 -76499.392 0.0064802312 152164.93 18500 0 -76499.392 0 -76499.392 0.64787431 152164.9 18600 0 -76499.392 0 -76499.392 0.091813724 152164.93 18700 0 -76499.392 0 -76499.392 0.32616922 152164.92 18800 0 -76499.392 0 -76499.392 -0.014287267 152164.94 18900 0 -76499.392 0 -76499.392 0.0027716217 152164.93 19000 0 -76499.392 0 -76499.392 -0.0005568381 152164.93 19100 0 -76499.392 0 -76499.392 -0.0015506441 152164.93 19200 0 -76499.392 0 -76499.392 -0.0058765009 152164.93 19300 0 -76499.392 0 -76499.392 -0.0024185626 152164.93 19400 0 -76499.392 0 -76499.392 -0.028251481 152164.94 19500 0 -76499.392 0 -76499.392 0.016076608 152164.93 19600 0 -76499.392 0 -76499.392 0.0079819226 152164.93 19700 0 -76499.392 0 -76499.392 -0.00019314663 152164.93 19800 0 -76499.392 0 -76499.392 -0.024461672 152164.93 19900 0 -76499.392 0 -76499.392 -0.0015378377 152164.93 20000 0 -76499.392 0 -76499.392 0.24361746 152164.92 20100 0 -76499.392 0 -76499.392 0.049988388 152164.93 20200 0 -76499.392 0 -76499.392 -0.012000327 152164.93 20300 0 -76499.392 0 -76499.392 0.021139196 152164.93 20400 0 -76499.392 0 -76499.392 -0.033242795 152164.93 20500 0 -76499.392 0 -76499.392 -0.20296169 152164.94 20600 0 -76499.392 0 -76499.392 -0.22827113 152164.94 20700 0 -76499.392 0 -76499.392 0.044256678 152164.93 20800 0 -76499.392 0 -76499.392 -0.0021690981 152164.93 20900 0 -76499.392 0 -76499.392 -0.0042591451 152164.92 21000 0 -76499.392 0 -76499.392 -0.012947974 152164.93 21100 0 -76499.392 0 -76499.392 -0.0006048787 152164.93 21120 0 -76499.392 0 -76499.392 -0.017407299 152164.93 Loop time of 250.571 on 32 procs for 17818 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.1852271 -76499.3919489 -76499.3919489 Force two-norm initial, final = 349.512 0.00546437 Force max component initial, final = 333.138 0.00439357 Final line search alpha, max atom move = 0.000439228 1.92978e-06 Iterations, force evaluations = 17818 50803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.02 | 183.21 | 199.06 | 140.7 | 73.12 Neigh | 9.5403 | 20.858 | 24.914 | 114.3 | 8.32 Comm | 16.101 | 33.514 | 78.088 | 385.4 | 13.38 Output | 0.017323 | 0.01761 | 0.018883 | 0.2 | 0.01 Modify | 0.072455 | 0.11192 | 0.16706 | 7.9 | 0.04 Other | | 12.86 | | | 5.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2554.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34077 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 11578 Dangerous builds = 8181 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21120 0 -76499.392 0 -76499.392 -0.017407299 152164.93 21200 0 -76499.392 0 -76499.392 -0.029329297 152164.93 21300 0 -76499.392 0 -76499.392 -0.029013023 152164.93 21400 0 -76499.392 0 -76499.392 -0.01450141 152164.93 21500 0 -76499.392 0 -76499.392 -0.021331878 152164.93 21600 0 -76499.392 0 -76499.392 0.36447518 152164.91 21700 0 -76499.392 0 -76499.392 0.00011801295 152164.93 21800 0 -76499.392 0 -76499.392 0.013395165 152164.93 21900 0 -76499.392 0 -76499.392 -0.0087378272 152164.93 22000 0 -76499.392 0 -76499.392 0.16807988 152164.92 22100 0 -76499.392 0 -76499.392 0.00010505998 152164.93 22200 0 -76499.392 0 -76499.392 0.0020802371 152164.93 22300 0 -76499.392 0 -76499.392 -0.00053474309 152164.93 22400 0 -76499.392 0 -76499.392 -0.0015713271 152164.93 22500 0 -76499.392 0 -76499.392 0.00027370449 152164.93 22600 0 -76499.392 0 -76499.392 -0.024148641 152164.93 22700 0 -76499.392 0 -76499.392 -0.00026359616 152164.93 22800 0 -76499.392 0 -76499.392 0.045088727 152164.93 22900 0 -76499.392 0 -76499.392 0.02866201 152164.93 23000 0 -76499.392 0 -76499.392 -0.0047892044 152164.93 23100 0 -76499.392 0 -76499.392 -0.020374735 152164.93 23200 0 -76499.392 0 -76499.392 0.0066990927 152164.93 23300 0 -76499.392 0 -76499.392 -0.0001455437 152164.93 23400 0 -76499.392 0 -76499.392 -0.019355079 152164.93 23500 0 -76499.392 0 -76499.392 6.9606006e-06 152164.93 23600 0 -76499.392 0 -76499.392 0.045424099 152164.93 23700 0 -76499.392 0 -76499.392 0.0092090056 152164.93 23800 0 -76499.392 0 -76499.392 -0.10791878 152164.94 23900 0 -76499.392 0 -76499.392 -0.00055460988 152164.93 24000 0 -76499.392 0 -76499.392 -0.00093492168 152164.93 24100 0 -76499.392 0 -76499.392 0.0014636466 152164.93 24200 0 -76499.392 0 -76499.392 0.00031985125 152164.93 24300 0 -76499.392 0 -76499.392 -0.0020357137 152164.93 24400 0 -76499.392 0 -76499.392 -0.083250237 152164.93 24456 0 -76499.392 0 -76499.392 0.00030558397 152164.93 Loop time of 39.7643 on 32 procs for 3336 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3919489 -76499.3919496 -76499.3919496 Force two-norm initial, final = 0.0054646 8.26682e-05 Force max component initial, final = 0.00439284 4.301e-05 Final line search alpha, max atom move = 1 4.301e-05 Iterations, force evaluations = 3336 8261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.981 | 29.625 | 32.423 | 61.1 | 74.50 Neigh | 1.1419 | 2.4973 | 2.9826 | 39.6 | 6.28 Comm | 2.4951 | 5.4036 | 12.583 | 155.5 | 13.59 Output | 0.010486 | 0.010974 | 0.012748 | 0.6 | 0.03 Modify | 0.011908 | 0.018107 | 0.02636 | 3.2 | 0.05 Other | | 2.209 | | | 5.56 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2554.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34077 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 1386 Dangerous builds = 888 print "GAMMA: $a $b ${ener}" GAMMA: 3 13 -76499.3919495747 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 14*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-14y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76305.804 0 -76305.804 2518.9199 100 0 -76490.244 0 -76490.244 -3899.0711 200 0 -76498.148 0 -76498.148 -2914.9462 300 0 -76498.361 0 -76498.361 -2522.3129 400 0 -76498.524 0 -76498.524 -2237.0931 500 0 -76499.082 0 -76499.082 -1204.1218 600 0 -76499.367 0 -76499.367 -307.55663 700 0 -76499.38 0 -76499.38 -251.36274 800 0 -76499.416 0 -76499.416 -49.168696 900 0 -76499.435 0 -76499.435 94.670601 1000 0 -76499.465 0 -76499.465 456.39257 1100 0 -76499.467 0 -76499.467 513.43967 1200 0 -76499.471 0 -76499.471 658.42006 1300 0 -76499.471 0 -76499.471 672.51751 1400 0 -76499.471 0 -76499.471 692.45268 1500 0 -76499.472 0 -76499.472 710.02422 1600 0 -76499.472 0 -76499.472 792.84548 1700 0 -76499.472 0 -76499.472 793.34174 1800 0 -76499.472 0 -76499.472 793.59686 1900 0 -76499.472 0 -76499.472 793.87615 2000 0 -76499.472 0 -76499.472 793.88961 2100 0 -76499.472 0 -76499.472 793.85245 2200 0 -76499.472 0 -76499.472 793.86975 2300 0 -76499.472 0 -76499.472 794.62616 2400 0 -76499.472 0 -76499.472 794.68496 2500 0 -76499.472 0 -76499.472 794.71481 2600 0 -76499.472 0 -76499.472 794.76541 2700 0 -76499.472 0 -76499.472 794.90399 2800 0 -76499.472 0 -76499.472 794.90014 2900 0 -76499.472 0 -76499.472 795.05817 3000 0 -76499.472 0 -76499.472 795.08007 3100 0 -76499.472 0 -76499.472 795.09511 3200 0 -76499.472 0 -76499.472 795.01501 3213 0 -76499.472 0 -76499.472 795.02596 Loop time of 51.8891 on 32 procs for 3213 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76305.8040673 -76499.4720546 -76499.4720546 Force two-norm initial, final = 115.497 9.40323e-05 Force max component initial, final = 12.7484 1.17484e-05 Final line search alpha, max atom move = 1 1.17484e-05 Iterations, force evaluations = 3213 12148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.87 | 42.72 | 47.318 | 89.1 | 82.33 Neigh | 0.0016751 | 0.003665 | 0.0044951 | 1.5 | 0.01 Comm | 3.335 | 7.4755 | 18.12 | 194.2 | 14.41 Output | 0.0030935 | 0.0031821 | 0.0034518 | 0.1 | 0.01 Modify | 0.017228 | 0.0259 | 0.039809 | 3.8 | 0.05 Other | | 1.661 | | | 3.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34050.8 ave 39721 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089624 Ave neighs/atom = 126.114 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3213 0 -76499.472 0 -76499.472 795.02596 3215 0 -76499.472 0 -76499.472 795.02468 Loop time of 0.0347922 on 32 procs for 2 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.4720546 -76499.4720546 -76499.4720546 Force two-norm initial, final = 9.40323e-05 5.86033e-05 Force max component initial, final = 1.17484e-05 1.11878e-05 Final line search alpha, max atom move = 1 1.11878e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013097 | 0.018194 | 0.020195 | 1.9 | 52.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013666 | 0.0032056 | 0.0080123 | 4.2 | 9.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 1.131e-05 | 1.9312e-05 | 0.1 | 0.03 Other | | 0.01338 | | | 38.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39754 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3215 0 -76499.472 0 -76499.472 795.02468 152119.73 3300 0 -76499.676 0 -76499.676 -0.056967647 152163.94 3400 0 -76499.676 0 -76499.676 16.726009 152163.05 3500 0 -76499.676 0 -76499.676 0.033528112 152163.97 3600 0 -76499.676 0 -76499.676 -30.476964 152165.32 3700 0 -76499.677 0 -76499.677 0.51435792 152164.1 3800 0 -76499.677 0 -76499.677 2.4573096 152164.17 3900 0 -76499.677 0 -76499.677 -0.19744838 152164.31 4000 0 -76499.677 0 -76499.677 0.45811554 152164.44 4100 0 -76499.677 0 -76499.677 -0.38997187 152164.47 4200 0 -76499.677 0 -76499.677 0.13549406 152164.45 4300 0 -76499.677 0 -76499.677 1.0666977 152164.44 4400 0 -76499.677 0 -76499.677 0.055657552 152164.52 4500 0 -76499.677 0 -76499.677 -0.079493435 152164.55 4600 0 -76499.677 0 -76499.677 -0.29444264 152164.57 4700 0 -76499.677 0 -76499.677 1.4954528 152164.48 4800 0 -76499.677 0 -76499.677 -0.23193247 152164.57 4900 0 -76499.677 0 -76499.677 -0.15194531 152164.58 5000 0 -76499.677 0 -76499.677 1.3455883 152164.5 5100 0 -76499.677 0 -76499.677 -0.21991628 152164.59 5200 0 -76499.677 0 -76499.677 0.11934985 152164.58 5300 0 -76499.677 0 -76499.677 -0.041757587 152164.6 5400 0 -76499.677 0 -76499.677 -0.024427726 152164.61 5500 0 -76499.677 0 -76499.677 -7.6680334 152165.03 5600 0 -76499.677 0 -76499.677 0.12821233 152164.65 5700 0 -76499.677 0 -76499.677 -0.33051381 152164.75 5800 0 -76499.677 0 -76499.677 -0.014452783 152164.67 5900 0 -76499.677 0 -76499.677 0.3173371 152164.65 6000 0 -76499.677 0 -76499.677 -0.086681371 152164.68 6100 0 -76499.677 0 -76499.677 -0.057768582 152164.71 6200 0 -76499.677 0 -76499.677 -0.14718264 152164.71 6300 0 -76499.677 0 -76499.677 -0.02722596 152164.72 6400 0 -76499.677 0 -76499.677 -1.0719607 152164.78 6500 0 -76499.677 0 -76499.677 -0.015477732 152164.72 6600 0 -76499.677 0 -76499.677 -0.056491165 152164.73 6700 0 -76499.677 0 -76499.677 -0.018351943 152164.73 6800 0 -76499.677 0 -76499.677 -0.62304198 152164.77 6900 0 -76499.677 0 -76499.677 -0.50319608 152164.75 7000 0 -76499.677 0 -76499.677 0.0030256676 152164.81 7100 0 -76499.677 0 -76499.677 -0.2793863 152164.82 7200 0 -76499.677 0 -76499.677 0.23204722 152164.8 7300 0 -76499.677 0 -76499.677 -2.2445339 152164.93 7400 0 -76499.678 0 -76499.678 -0.0072657718 152164.8 7500 0 -76499.678 0 -76499.678 0.023027558 152164.8 7600 0 -76499.678 0 -76499.678 -0.22701826 152164.78 7700 0 -76499.678 0 -76499.678 -0.038040453 152164.79 7800 0 -76499.678 0 -76499.678 0.62605549 152164.76 7900 0 -76499.678 0 -76499.678 -0.068963747 152164.79 8000 0 -76499.678 0 -76499.678 0.095610088 152164.79 8100 0 -76499.678 0 -76499.678 0.018238085 152164.79 8200 0 -76499.678 0 -76499.678 0.037832138 152164.78 8300 0 -76499.678 0 -76499.678 -0.010410962 152164.76 8400 0 -76499.678 0 -76499.678 0.019106818 152164.76 8500 0 -76499.678 0 -76499.678 0.02036076 152164.76 8600 0 -76499.678 0 -76499.678 -0.19683292 152164.77 8700 0 -76499.678 0 -76499.678 0.019259883 152164.76 8800 0 -76499.678 0 -76499.678 -0.028431459 152164.76 8900 0 -76499.678 0 -76499.678 -0.0055884882 152164.76 9000 0 -76499.678 0 -76499.678 0.0086968625 152164.76 9100 0 -76499.678 0 -76499.678 0.02221754 152164.77 9200 0 -76499.678 0 -76499.678 -0.10783138 152164.78 9300 0 -76499.678 0 -76499.678 -0.0053506701 152164.77 9400 0 -76499.678 0 -76499.678 0.043123828 152164.77 9500 0 -76499.678 0 -76499.678 0.012798458 152164.77 9600 0 -76499.678 0 -76499.678 -0.0030618826 152164.78 9700 0 -76499.678 0 -76499.678 -0.010556093 152164.78 9800 0 -76499.678 0 -76499.678 0.019119057 152164.78 9900 0 -76499.678 0 -76499.678 0.11880967 152164.77 10000 0 -76499.678 0 -76499.678 0.040445156 152164.78 10100 0 -76499.678 0 -76499.678 0.042914982 152164.78 10200 0 -76499.678 0 -76499.678 0.0036854389 152164.78 10300 0 -76499.678 0 -76499.678 0.014439702 152164.78 10400 0 -76499.678 0 -76499.678 0.0622132 152164.8 10416 0 -76499.678 0 -76499.678 0.011643386 152164.8 Loop time of 114.465 on 32 procs for 7201 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.4720546 -76499.67757 -76499.67757 Force two-norm initial, final = 348.591 0.00770379 Force max component initial, final = 332.173 0.00613622 Final line search alpha, max atom move = 0.000243469 1.49398e-06 Iterations, force evaluations = 7201 22767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.201 | 82.319 | 89.263 | 89.7 | 71.92 Neigh | 5.049 | 10.968 | 13.078 | 82.7 | 9.58 Comm | 7.3756 | 15.288 | 35.095 | 254.3 | 13.36 Output | 0.0070436 | 0.0071672 | 0.0077703 | 0.1 | 0.01 Modify | 0.033769 | 0.04947 | 0.074177 | 5.5 | 0.04 Other | | 5.834 | | | 5.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 6080 Dangerous builds = 4551 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10416 0 -76499.678 0 -76499.678 0.011643386 152164.8 10500 0 -76499.678 0 -76499.678 0.11042417 152164.8 10600 0 -76499.678 0 -76499.678 0.0027484505 152164.8 10700 0 -76499.678 0 -76499.678 0.06394865 152164.8 10800 0 -76499.678 0 -76499.678 0.074258414 152164.8 10900 0 -76499.678 0 -76499.678 0.0061719835 152164.8 11000 0 -76499.678 0 -76499.678 0.00025929111 152164.8 11100 0 -76499.678 0 -76499.678 0.00047948844 152164.8 11200 0 -76499.678 0 -76499.678 0.052529171 152164.8 11300 0 -76499.678 0 -76499.678 -0.029087152 152164.8 11400 0 -76499.678 0 -76499.678 -0.003667984 152164.8 11500 0 -76499.678 0 -76499.678 0.011058727 152164.8 11600 0 -76499.678 0 -76499.678 -0.00067920121 152164.8 11700 0 -76499.678 0 -76499.678 0.015080026 152164.8 11800 0 -76499.678 0 -76499.678 0.010438969 152164.8 11900 0 -76499.678 0 -76499.678 -0.021705659 152164.8 12000 0 -76499.678 0 -76499.678 0.14473469 152164.79 12100 0 -76499.678 0 -76499.678 -0.0043465669 152164.8 12200 0 -76499.678 0 -76499.678 -0.088919445 152164.81 12300 0 -76499.678 0 -76499.678 -0.027536569 152164.8 12400 0 -76499.678 0 -76499.678 -0.0069121202 152164.8 12500 0 -76499.678 0 -76499.678 0.030504945 152164.8 12600 0 -76499.678 0 -76499.678 -0.14752389 152164.81 12700 0 -76499.678 0 -76499.678 -0.011188601 152164.8 12800 0 -76499.678 0 -76499.678 0.012105006 152164.8 12900 0 -76499.678 0 -76499.678 -0.0014206916 152164.8 13000 0 -76499.678 0 -76499.678 0.041334581 152164.8 13100 0 -76499.678 0 -76499.678 -0.0014209899 152164.8 13200 0 -76499.678 0 -76499.678 0.14437262 152164.79 13300 0 -76499.678 0 -76499.678 0.0010319584 152164.8 13400 0 -76499.678 0 -76499.678 -0.024708511 152164.8 13500 0 -76499.678 0 -76499.678 -0.00042531164 152164.8 13600 0 -76499.678 0 -76499.678 -0.011887424 152164.8 13700 0 -76499.678 0 -76499.678 -0.0089964016 152164.8 13800 0 -76499.678 0 -76499.678 0.0057053876 152164.8 13900 0 -76499.678 0 -76499.678 -0.1482819 152164.81 14000 0 -76499.678 0 -76499.678 0.10362977 152164.79 14100 0 -76499.678 0 -76499.678 -0.00045163082 152164.8 14200 0 -76499.678 0 -76499.678 -0.019056718 152164.8 14300 0 -76499.678 0 -76499.678 0.007032649 152164.8 14400 0 -76499.678 0 -76499.678 0.0058001867 152164.8 14500 0 -76499.678 0 -76499.678 -0.042547854 152164.8 14600 0 -76499.678 0 -76499.678 0.0075636966 152164.8 14700 0 -76499.678 0 -76499.678 0.039410257 152164.8 14800 0 -76499.678 0 -76499.678 0.0049009807 152164.8 14900 0 -76499.678 0 -76499.678 0.0029648567 152164.8 15000 0 -76499.678 0 -76499.678 -0.019023629 152164.8 15100 0 -76499.678 0 -76499.678 0.0037132357 152164.8 15200 0 -76499.678 0 -76499.678 -0.0025203083 152164.8 15300 0 -76499.678 0 -76499.678 0.051621551 152164.8 15400 0 -76499.678 0 -76499.678 0.004080987 152164.8 15500 0 -76499.678 0 -76499.678 -9.4831567e-05 152164.8 15600 0 -76499.678 0 -76499.678 0.074147717 152164.8 15700 0 -76499.678 0 -76499.678 -0.001243905 152164.8 15800 0 -76499.678 0 -76499.678 0.0065366995 152164.8 15900 0 -76499.678 0 -76499.678 -0.1015735 152164.8 16000 0 -76499.678 0 -76499.678 -0.00028904106 152164.8 16100 0 -76499.678 0 -76499.678 -0.0026115146 152164.8 16200 0 -76499.678 0 -76499.678 -0.0016127296 152164.8 16300 0 -76499.678 0 -76499.678 -0.0030812427 152164.8 16400 0 -76499.678 0 -76499.678 0.036290703 152164.79 16500 0 -76499.678 0 -76499.678 -0.27074484 152164.81 16600 0 -76499.678 0 -76499.678 -0.011686726 152164.8 16700 0 -76499.678 0 -76499.678 -0.039146468 152164.8 16800 0 -76499.678 0 -76499.678 -0.0012035364 152164.8 16900 0 -76499.678 0 -76499.678 -0.0015955706 152164.8 17000 0 -76499.678 0 -76499.678 0.042329167 152164.79 17100 0 -76499.678 0 -76499.678 0.17592673 152164.79 17200 0 -76499.678 0 -76499.678 -0.089115217 152164.8 17300 0 -76499.678 0 -76499.678 -0.011510604 152164.8 17400 0 -76499.678 0 -76499.678 0.16396653 152164.79 17500 0 -76499.678 0 -76499.678 0.024230492 152164.8 17600 0 -76499.678 0 -76499.678 1.0140436e-05 152164.8 17700 0 -76499.678 0 -76499.678 0.010184581 152164.8 17800 0 -76499.678 0 -76499.678 -0.0028511123 152164.8 17900 0 -76499.678 0 -76499.678 0.0023506337 152164.8 18000 0 -76499.678 0 -76499.678 -0.40318372 152164.82 18100 0 -76499.678 0 -76499.678 0.10239765 152164.79 18200 0 -76499.678 0 -76499.678 -0.022491684 152164.8 18300 0 -76499.678 0 -76499.678 -0.016786927 152164.8 18400 0 -76499.678 0 -76499.678 0.015089291 152164.8 18500 0 -76499.678 0 -76499.678 -0.00014866878 152164.8 18600 0 -76499.678 0 -76499.678 0.0099828183 152164.8 18700 0 -76499.678 0 -76499.678 0.00039252982 152164.8 18800 0 -76499.678 0 -76499.678 0.012260275 152164.8 18900 0 -76499.678 0 -76499.678 -0.00070554634 152164.8 19000 0 -76499.678 0 -76499.678 0.12894523 152164.79 19100 0 -76499.678 0 -76499.678 0.088672428 152164.79 19200 0 -76499.678 0 -76499.678 -0.00050527259 152164.8 19300 0 -76499.678 0 -76499.678 -0.036253396 152164.8 19400 0 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0.020338923 152164.8 21300 0 -76499.678 0 -76499.678 0.0033932658 152164.8 21400 0 -76499.678 0 -76499.678 -0.02762972 152164.8 21500 0 -76499.678 0 -76499.678 -0.00056757714 152164.8 21600 0 -76499.678 0 -76499.678 -0.014348405 152164.8 21700 0 -76499.678 0 -76499.678 0.038372352 152164.79 21800 0 -76499.678 0 -76499.678 0.022492728 152164.8 21900 0 -76499.678 0 -76499.678 0.0013784483 152164.8 22000 0 -76499.678 0 -76499.678 -0.11013468 152164.8 22100 0 -76499.678 0 -76499.678 -0.01965831 152164.8 22200 0 -76499.678 0 -76499.678 -0.3398618 152164.81 22300 0 -76499.678 0 -76499.678 0.044155148 152164.79 22400 0 -76499.678 0 -76499.678 -0.1322018 152164.8 22500 0 -76499.678 0 -76499.678 0.0098757251 152164.8 22600 0 -76499.678 0 -76499.678 0.018327655 152164.8 22700 0 -76499.678 0 -76499.678 0.10063064 152164.79 22800 0 -76499.678 0 -76499.678 0.0088238121 152164.8 22900 0 -76499.678 0 -76499.678 -0.0082349716 152164.8 23000 0 -76499.678 0 -76499.678 -0.034341245 152164.8 23100 0 -76499.678 0 -76499.678 0.022798509 152164.8 23200 0 -76499.678 0 -76499.678 0.05711707 152164.79 23300 0 -76499.678 0 -76499.678 0.00167795 152164.8 23400 0 -76499.678 0 -76499.678 -0.0023342472 152164.8 23500 0 -76499.678 0 -76499.678 -0.0038807084 152164.8 23600 0 -76499.678 0 -76499.678 -0.0058237783 152164.8 23700 0 -76499.678 0 -76499.678 -0.019046527 152164.8 23800 0 -76499.678 0 -76499.678 -0.03859821 152164.8 23900 0 -76499.678 0 -76499.678 -0.014120692 152164.8 24000 0 -76499.678 0 -76499.678 0.052682933 152164.79 24100 0 -76499.678 0 -76499.678 -0.34500195 152164.81 24200 0 -76499.678 0 -76499.678 -0.0029121416 152164.8 24300 0 -76499.678 0 -76499.678 -0.0079050658 152164.8 24400 0 -76499.678 0 -76499.678 0.00016599898 152164.8 24500 0 -76499.678 0 -76499.678 0.00011010956 152164.8 24600 0 -76499.678 0 -76499.678 0.095451911 152164.79 24700 0 -76499.678 0 -76499.678 -0.00076499202 152164.8 24800 0 -76499.678 0 -76499.678 0.022186715 152164.79 24900 0 -76499.678 0 -76499.678 -0.061880648 152164.8 25000 0 -76499.678 0 -76499.678 -0.0053640154 152164.8 25100 0 -76499.678 0 -76499.678 0.024008928 152164.8 25200 0 -76499.678 0 -76499.678 -0.0026837134 152164.8 25300 0 -76499.678 0 -76499.678 -0.035544957 152164.8 25400 0 -76499.678 0 -76499.678 0.00052578022 152164.8 25500 0 -76499.678 0 -76499.678 -0.0084017615 152164.8 25600 0 -76499.678 0 -76499.678 -0.0089109403 152164.8 25700 0 -76499.678 0 -76499.678 0.00012591387 152164.8 25800 0 -76499.678 0 -76499.678 -0.018735267 152164.8 25900 0 -76499.678 0 -76499.678 0.028180568 152164.8 26000 0 -76499.678 0 -76499.678 0.062761825 152164.79 26100 0 -76499.678 0 -76499.678 -0.00040400998 152164.8 26200 0 -76499.678 0 -76499.678 -0.016891815 152164.8 26300 0 -76499.678 0 -76499.678 -0.0052642669 152164.8 26400 0 -76499.678 0 -76499.678 -0.0013995456 152164.8 26500 0 -76499.678 0 -76499.678 -0.015764592 152164.8 26600 0 -76499.678 0 -76499.678 -0.040735449 152164.8 26700 0 -76499.678 0 -76499.678 0.0002264379 152164.8 26800 0 -76499.678 0 -76499.678 -9.3913256e-05 152164.8 26900 0 -76499.678 0 -76499.678 -0.013299444 152164.8 27000 0 -76499.678 0 -76499.678 -0.028253746 152164.8 27100 0 -76499.678 0 -76499.678 -0.0041847629 152164.8 27200 0 -76499.678 0 -76499.678 0.00021996603 152164.8 27300 0 -76499.678 0 -76499.678 -0.088786699 152164.8 27400 0 -76499.678 0 -76499.678 -0.00073214741 152164.8 27500 0 -76499.678 0 -76499.678 -0.31118436 152164.81 27600 0 -76499.678 0 -76499.678 -0.061952649 152164.8 27700 0 -76499.678 0 -76499.678 -0.01148876 152164.8 27800 0 -76499.678 0 -76499.678 0.015265396 152164.8 27900 0 -76499.678 0 -76499.678 -0.0085398063 152164.8 28000 0 -76499.678 0 -76499.678 -0.032553595 152164.8 28100 0 -76499.678 0 -76499.678 0.037420786 152164.79 28200 0 -76499.678 0 -76499.678 -0.082963976 152164.8 28300 0 -76499.678 0 -76499.678 0.0036940891 152164.8 28400 0 -76499.678 0 -76499.678 -0.0046244833 152164.8 28500 0 -76499.678 0 -76499.678 0.092229798 152164.79 28600 0 -76499.678 0 -76499.678 0.1259746 152164.79 28700 0 -76499.678 0 -76499.678 -0.001125434 152164.8 28800 0 -76499.678 0 -76499.678 -0.0011202272 152164.8 28829 0 -76499.678 0 -76499.678 -0.00016045948 152164.8 Loop time of 232.819 on 32 procs for 18413 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.67757 -76499.6775719 -76499.6775719 Force two-norm initial, final = 0.00770347 9.84075e-05 Force max component initial, final = 0.0061326 3.40177e-05 Final line search alpha, max atom move = 1 3.40177e-05 Iterations, force evaluations = 18413 48162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.74 | 172.75 | 189.34 | 144.5 | 74.20 Neigh | 7.2992 | 15.865 | 18.916 | 99.5 | 6.81 Comm | 14.59 | 31.662 | 73.014 | 369.6 | 13.60 Output | 0.017869 | 0.018195 | 0.019641 | 0.3 | 0.01 Modify | 0.069612 | 0.099555 | 0.14827 | 7.3 | 0.04 Other | | 12.43 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 8792 Dangerous builds = 5699 print "GAMMA: $a $b ${ener}" GAMMA: 3 14 -76499.6775719483 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 15*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-15y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76289.385 0 -76289.385 3006.8663 100 0 -76490.881 0 -76490.881 -3866.1993 200 0 -76498.2 0 -76498.2 -3201.2601 300 0 -76498.994 0 -76498.994 -2027.7203 400 0 -76499.487 0 -76499.487 -957.08328 500 0 -76499.566 0 -76499.566 -669.74983 600 0 -76499.586 0 -76499.586 -579.38561 700 0 -76499.711 0 -76499.711 330.92065 800 0 -76499.717 0 -76499.717 483.90757 900 0 -76499.72 0 -76499.72 577.23337 1000 0 -76499.721 0 -76499.721 611.93484 1100 0 -76499.722 0 -76499.722 657.27516 1200 0 -76499.722 0 -76499.722 670.6914 1300 0 -76499.722 0 -76499.722 685.71743 1400 0 -76499.722 0 -76499.722 723.05275 1500 0 -76499.722 0 -76499.722 734.42683 1600 0 -76499.722 0 -76499.722 738.88839 1700 0 -76499.722 0 -76499.722 763.2833 1800 0 -76499.722 0 -76499.722 768.28036 1900 0 -76499.722 0 -76499.722 769.61651 2000 0 -76499.722 0 -76499.722 773.66448 2100 0 -76499.722 0 -76499.722 776.06666 2200 0 -76499.722 0 -76499.722 779.86828 2300 0 -76499.722 0 -76499.722 781.11366 2400 0 -76499.722 0 -76499.722 784.75195 2500 0 -76499.722 0 -76499.722 787.04316 2600 0 -76499.722 0 -76499.722 788.28716 2700 0 -76499.722 0 -76499.722 788.73598 2800 0 -76499.722 0 -76499.722 789.02867 2900 0 -76499.722 0 -76499.722 789.19396 3000 0 -76499.722 0 -76499.722 789.75386 3100 0 -76499.722 0 -76499.722 790.41965 3200 0 -76499.722 0 -76499.722 791.27719 3300 0 -76499.722 0 -76499.722 791.53472 3400 0 -76499.722 0 -76499.722 791.48944 3419 0 -76499.722 0 -76499.722 791.48515 Loop time of 64.6798 on 32 procs for 3419 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76289.3851293 -76499.7224549 -76499.7224549 Force two-norm initial, final = 128.324 9.25506e-05 Force max component initial, final = 15.0094 2.84785e-05 Final line search alpha, max atom move = 1 2.84785e-05 Iterations, force evaluations = 3419 15071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.359 | 53.09 | 58.993 | 99.2 | 82.08 Neigh | 0.001672 | 0.003684 | 0.004539 | 1.5 | 0.01 Comm | 4.1795 | 9.4204 | 22.545 | 212.3 | 14.56 Output | 0.0032697 | 0.0033714 | 0.0037177 | 0.1 | 0.01 Modify | 0.021951 | 0.030997 | 0.044529 | 3.8 | 0.05 Other | | 2.131 | | | 3.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34056 ave 39710 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089792 Ave neighs/atom = 126.133 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3419 0 -76499.722 0 -76499.722 791.48515 3421 0 -76499.722 0 -76499.722 791.48545 Loop time of 0.0336953 on 32 procs for 2 steps with 8640 atoms 61.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7224549 -76499.7224549 -76499.7224549 Force two-norm initial, final = 9.25506e-05 6.13206e-05 Force max component initial, final = 2.84785e-05 3.56554e-05 Final line search alpha, max atom move = 1 3.56554e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013077 | 0.018182 | 0.020278 | 1.9 | 53.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013437 | 0.0032417 | 0.0079727 | 4.1 | 9.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.0483e-05 | 2.1219e-05 | 0.1 | 0.03 Other | | 0.01226 | | | 36.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39751 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3421 0 -76499.722 0 -76499.722 791.48545 152119.73 3500 0 -76499.925 0 -76499.925 -3.0082321 152163.79 3600 0 -76499.925 0 -76499.925 -0.12097046 152163.83 3700 0 -76499.925 0 -76499.925 -2.7036077 152163.98 3800 0 -76499.926 0 -76499.926 -5.4635251 152164.13 3900 0 -76499.926 0 -76499.926 -1.5235718 152164.01 4000 0 -76499.926 0 -76499.926 0.5141828 152164.09 4100 0 -76499.926 0 -76499.926 -0.52598478 152164.15 4200 0 -76499.926 0 -76499.926 -0.17442448 152164.14 4300 0 -76499.926 0 -76499.926 -0.26429263 152164.15 4400 0 -76499.926 0 -76499.926 -0.55883487 152164.17 4500 0 -76499.926 0 -76499.926 0.16143397 152164.22 4600 0 -76499.926 0 -76499.926 -0.065554713 152164.24 4700 0 -76499.926 0 -76499.926 1.862718 152164.16 4800 0 -76499.926 0 -76499.926 0.37713175 152164.25 4900 0 -76499.926 0 -76499.926 -0.97370811 152164.34 5000 0 -76499.926 0 -76499.926 -0.12412124 152164.34 5100 0 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-76499.927 -0.002824843 152164.59 23500 0 -76499.927 0 -76499.927 -0.072347007 152164.59 23600 0 -76499.927 0 -76499.927 -0.0037323147 152164.59 23700 0 -76499.927 0 -76499.927 0.28547543 152164.57 23800 0 -76499.927 0 -76499.927 0.00021689535 152164.59 23900 0 -76499.927 0 -76499.927 -0.0043780974 152164.59 23914 0 -76499.927 0 -76499.927 -2.6748369e-06 152164.59 Loop time of 281.631 on 32 procs for 20493 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.7224549 -76499.9266437 -76499.9266437 Force two-norm initial, final = 347.501 9.02785e-05 Force max component initial, final = 331.063 3.30554e-05 Final line search alpha, max atom move = 1 3.30554e-05 Iterations, force evaluations = 20493 57120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.52 | 205.39 | 224.08 | 149.7 | 72.93 Neigh | 10.626 | 23.036 | 27.577 | 119.8 | 8.18 Comm | 17.952 | 38.168 | 87.552 | 400.3 | 13.55 Output | 0.020083 | 0.020465 | 0.02214 | 0.3 | 0.01 Modify | 0.083406 | 0.11876 | 0.17037 | 7.7 | 0.04 Other | | 14.9 | | | 5.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 12764 Dangerous builds = 8898 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23914 0 -76499.927 0 -76499.927 -2.6748369e-06 152164.59 23980 0 -76499.927 0 -76499.927 -9.8711315e-05 152164.59 Loop time of 0.685708 on 32 procs for 66 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9266437 -76499.9266437 -76499.9266437 Force two-norm initial, final = 9.02896e-05 7.60124e-05 Force max component initial, final = 3.309e-05 3.22735e-05 Final line search alpha, max atom move = 1 3.22735e-05 Iterations, force evaluations = 66 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39045 | 0.51489 | 0.56638 | 8.6 | 75.09 Neigh | 0.013451 | 0.028978 | 0.03466 | 4.2 | 4.23 Comm | 0.041925 | 0.092291 | 0.2171 | 20.7 | 13.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020504 | 0.00032327 | 0.00051689 | 0.5 | 0.05 Other | | 0.04923 | | | 7.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 16 Dangerous builds = 10 print "GAMMA: $a $b ${ener}" GAMMA: 3 15 -76499.9266436871 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 16*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-16y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76273.263 0 -76273.263 3392.1091 100 0 -76491.324 0 -76491.324 -3808.9983 200 0 -76498.16 0 -76498.16 -3785.0874 300 0 -76498.475 0 -76498.475 -3369.9584 400 0 -76499.304 0 -76499.304 -2166.9769 500 0 -76499.67 0 -76499.67 -1241.7189 600 0 -76499.809 0 -76499.809 -666.23394 700 0 -76499.834 0 -76499.834 -537.05923 800 0 -76499.884 0 -76499.884 -181.24421 900 0 -76499.894 0 -76499.894 -97.5523 1000 0 -76499.897 0 -76499.897 -52.546942 1100 0 -76499.908 0 -76499.908 64.894197 1200 0 -76499.911 0 -76499.911 108.17743 1300 0 -76499.924 0 -76499.924 287.1789 1400 0 -76499.929 0 -76499.929 400.46177 1500 0 -76499.93 0 -76499.93 440.66509 1600 0 -76499.932 0 -76499.932 491.8152 1700 0 -76499.934 0 -76499.934 590.64217 1800 0 -76499.935 0 -76499.935 622.23776 1900 0 -76499.936 0 -76499.936 711.06529 2000 0 -76499.936 0 -76499.936 722.30106 2100 0 -76499.936 0 -76499.936 751.38496 2200 0 -76499.936 0 -76499.936 772.43073 2300 0 -76499.936 0 -76499.936 781.86172 2400 0 -76499.936 0 -76499.936 783.63896 2500 0 -76499.936 0 -76499.936 784.73723 2600 0 -76499.936 0 -76499.936 786.21187 2700 0 -76499.936 0 -76499.936 786.55853 2800 0 -76499.936 0 -76499.936 787.10673 2900 0 -76499.936 0 -76499.936 787.67708 3000 0 -76499.936 0 -76499.936 787.86983 3100 0 -76499.936 0 -76499.936 788.03618 3200 0 -76499.936 0 -76499.936 788.00415 3300 0 -76499.936 0 -76499.936 787.9511 3327 0 -76499.936 0 -76499.936 787.9446 Loop time of 55.4714 on 32 procs for 3327 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76273.2632799 -76499.9363434 -76499.9363434 Force two-norm initial, final = 139.533 9.80599e-05 Force max component initial, final = 17.0201 1.62563e-05 Final line search alpha, max atom move = 1 1.62563e-05 Iterations, force evaluations = 3327 12901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.913 | 45.491 | 50.484 | 91.9 | 82.01 Neigh | 0.0016742 | 0.0036635 | 0.0044949 | 1.5 | 0.01 Comm | 3.6732 | 8.099 | 19.178 | 196.2 | 14.60 Output | 0.0031419 | 0.0032749 | 0.0037084 | 0.2 | 0.01 Modify | 0.018472 | 0.027313 | 0.040429 | 3.9 | 0.05 Other | | 1.847 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34056.8 ave 39720 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089816 Ave neighs/atom = 126.136 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3327 0 -76499.936 0 -76499.936 787.9446 3329 0 -76499.936 0 -76499.936 787.94422 Loop time of 0.0356265 on 32 procs for 2 steps with 8640 atoms 58.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.9363434 -76499.9363434 -76499.9363434 Force two-norm initial, final = 9.80599e-05 6.17036e-05 Force max component initial, final = 1.62563e-05 1.35062e-05 Final line search alpha, max atom move = 1 1.35062e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013258 | 0.018357 | 0.020395 | 1.9 | 51.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013523 | 0.003222 | 0.0079618 | 4.1 | 9.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.1235e-05 | 1.7643e-05 | 0.1 | 0.03 Other | | 0.01404 | | | 39.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39753 max 18098 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3329 0 -76499.936 0 -76499.936 787.94422 152119.73 3400 0 -76500.137 0 -76500.137 15.234568 152162.4 3500 0 -76500.138 0 -76500.138 -7.3891371 152163.95 3600 0 -76500.138 0 -76500.138 2.8420004 152163.58 3700 0 -76500.138 0 -76500.138 -0.44842432 152163.83 3800 0 -76500.138 0 -76500.138 -2.01731 152163.77 3900 0 -76500.138 0 -76500.138 0.085863183 152163.74 4000 0 -76500.138 0 -76500.138 -0.074143672 152163.74 4100 0 -76500.138 0 -76500.138 -0.49695987 152163.82 4200 0 -76500.138 0 -76500.138 -3.2304621 152164.02 4300 0 -76500.138 0 -76500.138 -8.2838821e-05 152163.8 4400 0 -76500.138 0 -76500.138 0.64848525 152163.78 4500 0 -76500.138 0 -76500.138 0.74132121 152163.81 4600 0 -76500.139 0 -76500.139 1.9750942 152163.83 4700 0 -76500.139 0 -76500.139 6.8238453 152163.87 4800 0 -76500.139 0 -76500.139 -0.080843593 152164.23 4900 0 -76500.139 0 -76500.139 0.32200344 152164.28 5000 0 -76500.139 0 -76500.139 0.52210648 152164.24 5100 0 -76500.139 0 -76500.139 1.2036171 152164.16 5200 0 -76500.139 0 -76500.139 -2.6694989 152164.57 5300 0 -76500.139 0 -76500.139 0.57169665 152164.34 5400 0 -76500.139 0 -76500.139 0.031369445 152164.38 5500 0 -76500.139 0 -76500.139 0.15596036 152164.32 5600 0 -76500.139 0 -76500.139 -0.043175164 152164.35 5700 0 -76500.139 0 -76500.139 -0.20010876 152164.37 5800 0 -76500.139 0 -76500.139 -0.091250379 152164.21 5900 0 -76500.139 0 -76500.139 -0.58622276 152164.27 6000 0 -76500.139 0 -76500.139 -4.2566209 152164.46 6100 0 -76500.139 0 -76500.139 0.27263998 152164.24 6200 0 -76500.139 0 -76500.139 -0.072709524 152164.29 6300 0 -76500.139 0 -76500.139 0.034304034 152164.28 6400 0 -76500.139 0 -76500.139 0.016896863 152164.27 6500 0 -76500.139 0 -76500.139 -0.071134512 152164.27 6600 0 -76500.139 0 -76500.139 -0.15557678 152164.32 6700 0 -76500.139 0 -76500.139 0.71026583 152164.27 6800 0 -76500.139 0 -76500.139 0.14910992 152164.31 6900 0 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0 -76500.139 0 -76500.139 0.1518549 152164.35 10800 0 -76500.139 0 -76500.139 0.064554885 152164.35 10900 0 -76500.139 0 -76500.139 0.12983114 152164.35 11000 0 -76500.139 0 -76500.139 0.15832406 152164.35 11100 0 -76500.139 0 -76500.139 0.13613583 152164.35 11200 0 -76500.139 0 -76500.139 0.19680803 152164.35 11300 0 -76500.139 0 -76500.139 0.04584976 152164.36 11400 0 -76500.139 0 -76500.139 0.38552731 152164.34 11500 0 -76500.139 0 -76500.139 0.26525345 152164.34 11600 0 -76500.139 0 -76500.139 0.16701063 152164.35 11700 0 -76500.139 0 -76500.139 0.15364728 152164.35 11800 0 -76500.139 0 -76500.139 0.29176017 152164.34 11900 0 -76500.139 0 -76500.139 0.048674117 152164.36 12000 0 -76500.139 0 -76500.139 0.09846355 152164.35 12100 0 -76500.139 0 -76500.139 0.13258562 152164.35 12200 0 -76500.139 0 -76500.139 0.049312033 152164.36 12300 0 -76500.139 0 -76500.139 0.15315305 152164.35 12400 0 -76500.139 0 -76500.139 0.16638229 152164.35 12500 0 -76500.139 0 -76500.139 0.16444829 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0.13842653 152164.35 14500 0 -76500.139 0 -76500.139 0.052904053 152164.36 14600 0 -76500.139 0 -76500.139 0.31692504 152164.34 14700 0 -76500.139 0 -76500.139 0.060405039 152164.36 14800 0 -76500.139 0 -76500.139 0.057383237 152164.36 14900 0 -76500.139 0 -76500.139 0.068652112 152164.36 15000 0 -76500.139 0 -76500.139 0.033033999 152164.36 15100 0 -76500.139 0 -76500.139 0.40783612 152164.34 15200 0 -76500.139 0 -76500.139 0.071590068 152164.36 15300 0 -76500.139 0 -76500.139 0.13839637 152164.35 15400 0 -76500.139 0 -76500.139 0.11057663 152164.35 15500 0 -76500.139 0 -76500.139 0.14223853 152164.35 15600 0 -76500.139 0 -76500.139 0.10082199 152164.35 15700 0 -76500.139 0 -76500.139 0.27645557 152164.35 15800 0 -76500.139 0 -76500.139 0.064550002 152164.36 15900 0 -76500.139 0 -76500.139 0.16030308 152164.35 16000 0 -76500.139 0 -76500.139 0.21664119 152164.35 16100 0 -76500.139 0 -76500.139 0.040392335 152164.36 16200 0 -76500.139 0 -76500.139 0.075100722 152164.36 16300 0 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152164.36 18200 0 -76500.139 0 -76500.139 0.068448551 152164.36 18300 0 -76500.139 0 -76500.139 0.14453148 152164.35 18400 0 -76500.139 0 -76500.139 0.26763711 152164.35 18500 0 -76500.139 0 -76500.139 0.025524048 152164.36 18600 0 -76500.139 0 -76500.139 0.060696088 152164.36 18700 0 -76500.139 0 -76500.139 0.095016859 152164.36 18800 0 -76500.139 0 -76500.139 0.10498871 152164.36 18900 0 -76500.139 0 -76500.139 0.18143 152164.35 19000 0 -76500.139 0 -76500.139 0.032876052 152164.36 19100 0 -76500.139 0 -76500.139 0.08232234 152164.36 19200 0 -76500.139 0 -76500.139 0.15621813 152164.35 19300 0 -76500.139 0 -76500.139 0.11036172 152164.36 19400 0 -76500.139 0 -76500.139 0.35694492 152164.34 19500 0 -76500.139 0 -76500.139 0.079589295 152164.36 19600 0 -76500.139 0 -76500.139 0.16693654 152164.35 19700 0 -76500.139 0 -76500.139 0.097067892 152164.36 19800 0 -76500.139 0 -76500.139 0.055296313 152164.36 19900 0 -76500.139 0 -76500.139 0.060172038 152164.36 20000 0 -76500.139 0 -76500.139 0.10183846 152164.36 20100 0 -76500.139 0 -76500.139 0.02017513 152164.37 20200 0 -76500.139 0 -76500.139 -2.407338 152164.49 20300 0 -76500.139 0 -76500.139 -0.012336019 152164.37 20400 0 -76500.139 0 -76500.139 -0.10530764 152164.37 20500 0 -76500.139 0 -76500.139 -0.03883413 152164.37 20600 0 -76500.139 0 -76500.139 -0.039597044 152164.37 20700 0 -76500.139 0 -76500.139 -0.13740117 152164.37 20800 0 -76500.139 0 -76500.139 -0.045694896 152164.37 20900 0 -76500.139 0 -76500.139 -0.48208222 152164.39 21000 0 -76500.139 0 -76500.139 -0.047096918 152164.36 21100 0 -76500.139 0 -76500.139 0.015579495 152164.37 21200 0 -76500.139 0 -76500.139 -0.00073101171 152164.37 21300 0 -76500.139 0 -76500.139 -0.0065572682 152164.37 21400 0 -76500.139 0 -76500.139 -0.0038800518 152164.37 21500 0 -76500.139 0 -76500.139 -0.2507105 152164.38 21600 0 -76500.139 0 -76500.139 0.091876221 152164.36 21700 0 -76500.139 0 -76500.139 -0.39460656 152164.39 21800 0 -76500.139 0 -76500.139 -0.001837969 152164.37 21900 0 -76500.139 0 -76500.139 0.0072713345 152164.37 22000 0 -76500.139 0 -76500.139 0.0016029155 152164.37 22100 0 -76500.139 0 -76500.139 -0.01985839 152164.37 22200 0 -76500.139 0 -76500.139 0.012314678 152164.37 22300 0 -76500.139 0 -76500.139 0.083067711 152164.37 22400 0 -76500.139 0 -76500.139 -0.051342217 152164.38 22500 0 -76500.139 0 -76500.139 -0.0030585246 152164.37 22600 0 -76500.139 0 -76500.139 -0.0036951084 152164.37 22631 0 -76500.139 0 -76500.139 -0.052415391 152164.38 Loop time of 273.184 on 32 procs for 19302 steps with 8640 atoms 80.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.9363434 -76500.138983 -76500.138983 Force two-norm initial, final = 346.24 0.0111323 Force max component initial, final = 329.814 0.0103862 Final line search alpha, max atom move = 0.00012934 1.34335e-06 Iterations, force evaluations = 19302 45765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.91 | 172.02 | 180.5 | 64.7 | 62.97 Neigh | 25.137 | 54.504 | 64.968 | 184.3 | 19.95 Comm | 18.322 | 34.322 | 74.297 | 340.7 | 12.56 Output | 0.018689 | 0.019045 | 0.020418 | 0.2 | 0.01 Modify | 0.06864 | 0.097881 | 0.14175 | 7.3 | 0.04 Other | | 12.22 | | | 4.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 30196 Dangerous builds = 28451 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22631 0 -76500.139 0 -76500.139 -0.052415391 152164.38 22700 0 -76500.139 0 -76500.139 0.0049925384 152164.37 22800 0 -76500.139 0 -76500.139 0.062007284 152164.37 22900 0 -76500.139 0 -76500.139 -0.097524797 152164.38 23000 0 -76500.139 0 -76500.139 0.057884726 152164.37 23100 0 -76500.139 0 -76500.139 -0.13106326 152164.38 23200 0 -76500.139 0 -76500.139 0.042982513 152164.37 23300 0 -76500.139 0 -76500.139 0.075040937 152164.37 23400 0 -76500.139 0 -76500.139 -0.20566556 152164.38 23500 0 -76500.139 0 -76500.139 -0.010817564 152164.37 23600 0 -76500.139 0 -76500.139 0.12049222 152164.37 23700 0 -76500.139 0 -76500.139 0.091246525 152164.37 23800 0 -76500.139 0 -76500.139 0.0063452787 152164.37 23900 0 -76500.139 0 -76500.139 0.12492833 152164.37 24000 0 -76500.139 0 -76500.139 0.0056400821 152164.37 24100 0 -76500.139 0 -76500.139 0.12217571 152164.37 24200 0 -76500.139 0 -76500.139 -0.0046469058 152164.37 24300 0 -76500.139 0 -76500.139 0.00015758546 152164.37 24400 0 -76500.139 0 -76500.139 -0.0086918765 152164.37 24500 0 -76500.139 0 -76500.139 -0.0068584486 152164.37 24600 0 -76500.139 0 -76500.139 -0.10601102 152164.38 24700 0 -76500.139 0 -76500.139 -0.0090365195 152164.37 24800 0 -76500.139 0 -76500.139 -0.035803055 152164.38 24900 0 -76500.139 0 -76500.139 -0.019473324 152164.37 25000 0 -76500.139 0 -76500.139 0.020345218 152164.37 25100 0 -76500.139 0 -76500.139 -0.01221379 152164.37 25200 0 -76500.139 0 -76500.139 0.00040715025 152164.37 25300 0 -76500.139 0 -76500.139 0.14791008 152164.37 25400 0 -76500.139 0 -76500.139 -0.11212312 152164.38 25500 0 -76500.139 0 -76500.139 -0.014621925 152164.38 25600 0 -76500.139 0 -76500.139 -0.0034423271 152164.37 25700 0 -76500.139 0 -76500.139 0.15896976 152164.37 25800 0 -76500.139 0 -76500.139 0.020370933 152164.38 25900 0 -76500.139 0 -76500.139 -0.028932648 152164.38 26000 0 -76500.139 0 -76500.139 -0.029195467 152164.38 26100 0 -76500.139 0 -76500.139 0.02804712 152164.37 26200 0 -76500.139 0 -76500.139 0.0006854763 152164.38 26300 0 -76500.139 0 -76500.139 -0.029348375 152164.38 26320 0 -76500.139 0 -76500.139 0.026901083 152164.38 Loop time of 48.8121 on 32 procs for 3689 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.138983 -76500.1389864 -76500.1389864 Force two-norm initial, final = 0.011128 0.00461656 Force max component initial, final = 0.0103802 0.00340761 Final line search alpha, max atom move = 0.000594418 2.02554e-06 Iterations, force evaluations = 3689 10059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.113 | 36.018 | 39.483 | 65.8 | 73.79 Neigh | 1.5386 | 3.3371 | 3.977 | 45.6 | 6.84 Comm | 3.0728 | 6.695 | 15.32 | 166.5 | 13.72 Output | 0.0036025 | 0.0036782 | 0.0039897 | 0.1 | 0.01 Modify | 0.014853 | 0.021817 | 0.032318 | 3.4 | 0.04 Other | | 2.736 | | | 5.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 1848 Dangerous builds = 1202 print "GAMMA: $a $b ${ener}" GAMMA: 3 16 -76500.1389863915 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 17*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-17y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76258.052 0 -76258.052 3661.3745 100 0 -76491.979 0 -76491.979 -3819.8497 200 0 -76498.011 0 -76498.011 -4206.5562 300 0 -76498.545 0 -76498.545 -3705.8027 400 0 -76499.388 0 -76499.388 -2621.2484 500 0 -76499.786 0 -76499.786 -1629.331 600 0 -76499.933 0 -76499.933 -990.12846 700 0 -76500.041 0 -76500.041 -428.93963 800 0 -76500.049 0 -76500.049 -369.1949 900 0 -76500.101 0 -76500.101 245.23058 1000 0 -76500.111 0 -76500.111 636.70957 1100 0 -76500.113 0 -76500.113 658.81241 1200 0 -76500.114 0 -76500.114 744.63305 1300 0 -76500.114 0 -76500.114 748.10938 1400 0 -76500.114 0 -76500.114 755.42327 1500 0 -76500.114 0 -76500.114 762.27203 1600 0 -76500.114 0 -76500.114 766.86716 1700 0 -76500.114 0 -76500.114 770.6286 1800 0 -76500.114 0 -76500.114 771.19169 1900 0 -76500.114 0 -76500.114 792.28709 2000 0 -76500.114 0 -76500.114 791.71881 2100 0 -76500.114 0 -76500.114 790.13993 2200 0 -76500.114 0 -76500.114 789.31143 2300 0 -76500.114 0 -76500.114 788.68275 2400 0 -76500.114 0 -76500.114 787.60594 2500 0 -76500.114 0 -76500.114 785.86357 2600 0 -76500.114 0 -76500.114 784.58352 2700 0 -76500.114 0 -76500.114 783.94889 2795 0 -76500.114 0 -76500.114 784.22754 Loop time of 49.0657 on 32 procs for 2795 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76258.0519148 -76500.1136299 -76500.1136299 Force two-norm initial, final = 149.003 8.33728e-05 Force max component initial, final = 18.7322 1.00316e-05 Final line search alpha, max atom move = 1 1.00316e-05 Iterations, force evaluations = 2795 11354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.93 | 40.062 | 44.566 | 86.2 | 81.65 Neigh | 0.001677 | 0.0036644 | 0.0044968 | 1.5 | 0.01 Comm | 3.2525 | 7.2226 | 17.022 | 182.6 | 14.72 Output | 0.0026526 | 0.0027346 | 0.0029495 | 0.1 | 0.01 Modify | 0.016693 | 0.023744 | 0.033241 | 3.1 | 0.05 Other | | 1.751 | | | 3.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34057.5 ave 39719 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2795 0 -76500.114 0 -76500.114 784.22754 2796 0 -76500.114 0 -76500.114 784.22587 Loop time of 0.0285014 on 32 procs for 1 steps with 8640 atoms 51.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.1136299 -76500.1136299 -76500.1136299 Force two-norm initial, final = 8.33728e-05 9.75935e-05 Force max component initial, final = 1.00316e-05 1.55942e-05 Final line search alpha, max atom move = 1 1.55942e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080779 | 0.011297 | 0.013345 | 1.5 | 39.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085974 | 0.0025117 | 0.0054669 | 2.9 | 8.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.2345e-06 | 1.6212e-05 | 0.1 | 0.03 Other | | 0.01469 | | | 51.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18098 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2796 0 -76500.114 0 -76500.114 784.22587 152119.73 2800 0 -76500.306 0 -76500.306 -9.2024382 152167.07 2900 0 -76500.313 0 -76500.313 -0.34922012 152163.59 3000 0 -76500.314 0 -76500.314 0.18770458 152163.46 3100 0 -76500.314 0 -76500.314 0.021196949 152163.51 3200 0 -76500.314 0 -76500.314 -1.7609306 152163.62 3300 0 -76500.314 0 -76500.314 5.4331236 152163.22 3400 0 -76500.314 0 -76500.314 0.01708946 152163.55 3500 0 -76500.314 0 -76500.314 -0.077578233 152163.6 3600 0 -76500.314 0 -76500.314 0.19010674 152163.85 3700 0 -76500.314 0 -76500.314 -0.20541667 152163.91 3800 0 -76500.314 0 -76500.314 0.32022589 152163.86 3900 0 -76500.314 0 -76500.314 0.05767076 152163.87 4000 0 -76500.314 0 -76500.314 0.36479048 152163.91 4100 0 -76500.314 0 -76500.314 -0.15495856 152163.93 4200 0 -76500.314 0 -76500.314 0.043175203 152163.93 4300 0 -76500.314 0 -76500.314 0.019727214 152163.94 4400 0 -76500.314 0 -76500.314 -0.057275422 152163.95 4500 0 -76500.314 0 -76500.314 -1.522988 152164.03 4600 0 -76500.314 0 -76500.314 0.03837993 152163.95 4700 0 -76500.314 0 -76500.314 -0.026715104 152163.96 4800 0 -76500.314 0 -76500.314 -0.17793885 152163.97 4900 0 -76500.314 0 -76500.314 -0.61394261 152164.01 5000 0 -76500.314 0 -76500.314 -0.43599364 152164.02 5100 0 -76500.314 0 -76500.314 -0.057532584 152164 5200 0 -76500.314 0 -76500.314 -0.77030248 152164.04 5300 0 -76500.314 0 -76500.314 -0.046414998 152164.01 5400 0 -76500.314 0 -76500.314 -0.61148924 152164.04 5500 0 -76500.314 0 -76500.314 -0.062154059 152164.02 5600 0 -76500.314 0 -76500.314 -0.5308162 152164.04 5700 0 -76500.314 0 -76500.314 -0.10219555 152164.03 5800 0 -76500.314 0 -76500.314 -0.11678828 152164.03 5900 0 -76500.314 0 -76500.314 -0.22503469 152164.04 6000 0 -76500.314 0 -76500.314 -0.12181617 152164.04 6100 0 -76500.314 0 -76500.314 -0.059279974 152164.04 6200 0 -76500.314 0 -76500.314 -0.4786241 152164.05 6300 0 -76500.314 0 -76500.314 -0.063480799 152164.04 6400 0 -76500.314 0 -76500.314 -0.09664205 152164.04 6500 0 -76500.314 0 -76500.314 -0.13485912 152164.04 6600 0 -76500.314 0 -76500.314 -0.1182481 152164.04 6700 0 -76500.314 0 -76500.314 -0.30786472 152164.05 6800 0 -76500.314 0 -76500.314 0.24724817 152164.03 6900 0 -76500.314 0 -76500.314 -0.16598223 152164.05 7000 0 -76500.314 0 -76500.314 -0.075021991 152164.05 7100 0 -76500.314 0 -76500.314 -1.3139055 152164.12 7200 0 -76500.314 0 -76500.314 -0.090820911 152164.06 7300 0 -76500.314 0 -76500.314 -0.18382394 152164.06 7400 0 -76500.314 0 -76500.314 -1.1126953 152164.12 7500 0 -76500.314 0 -76500.314 -0.37699253 152164.08 7600 0 -76500.314 0 -76500.314 -0.30857605 152164.07 7700 0 -76500.314 0 -76500.314 -0.41490665 152164.08 7800 0 -76500.314 0 -76500.314 -0.20813093 152164.07 7900 0 -76500.314 0 -76500.314 -0.40528627 152164.08 8000 0 -76500.314 0 -76500.314 -0.17741513 152164.07 8100 0 -76500.314 0 -76500.314 -0.29766169 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-0.0051784065 152164.16 32200 0 -76500.315 0 -76500.315 -0.010403522 152164.16 32300 0 -76500.315 0 -76500.315 -0.039004593 152164.16 32400 0 -76500.315 0 -76500.315 -0.0013818897 152164.16 32500 0 -76500.315 0 -76500.315 -0.089690018 152164.16 32600 0 -76500.315 0 -76500.315 -0.035445277 152164.16 32700 0 -76500.315 0 -76500.315 -0.019267735 152164.16 32796 0 -76500.315 0 -76500.315 0.00041615897 152164.16 Loop time of 415.18 on 32 procs for 30000 steps with 8640 atoms 80.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76500.1136299 -76500.314512 -76500.314512 Force two-norm initial, final = 344.798 0.000989891 Force max component initial, final = 328.414 0.000382769 Final line search alpha, max atom move = 1 0.000382769 Iterations, force evaluations = 30000 69011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.63 | 260.26 | 273.61 | 75.5 | 62.69 Neigh | 38.978 | 84.59 | 100.67 | 229.9 | 20.37 Comm | 28.289 | 51.978 | 112.86 | 420.4 | 12.52 Output | 0.029362 | 0.029894 | 0.032342 | 0.3 | 0.01 Modify | 0.10499 | 0.14992 | 0.2148 | 8.9 | 0.04 Other | | 18.17 | | | 4.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 46813 Dangerous builds = 44657 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32796 0 -76500.315 0 -76500.315 0.00041615897 152164.16 32800 0 -76500.315 0 -76500.315 -0.0077360595 152164.16 32900 0 -76500.315 0 -76500.315 0.074392962 152164.15 33000 0 -76500.315 0 -76500.315 -0.0018477822 152164.16 33100 0 -76500.315 0 -76500.315 0.099688731 152164.15 33200 0 -76500.315 0 -76500.315 0.03115385 152164.16 33300 0 -76500.315 0 -76500.315 0.044217652 152164.15 33400 0 -76500.315 0 -76500.315 0.054156704 152164.15 33500 0 -76500.315 0 -76500.315 -0.0025055924 152164.16 33600 0 -76500.315 0 -76500.315 -0.039679617 152164.16 33700 0 -76500.315 0 -76500.315 -0.079207949 152164.16 33800 0 -76500.315 0 -76500.315 0.17230309 152164.15 33848 0 -76500.315 0 -76500.315 8.2842531e-05 152164.15 Loop time of 13.4747 on 32 procs for 1052 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.314512 -76500.3145124 -76500.3145124 Force two-norm initial, final = 0.000990029 9.89654e-05 Force max component initial, final = 0.000383167 1.58849e-05 Final line search alpha, max atom move = 1 1.58849e-05 Iterations, force evaluations = 1052 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7443 | 9.9748 | 10.892 | 35.0 | 74.03 Neigh | 0.3912 | 0.84934 | 1.0111 | 23.0 | 6.30 Comm | 0.8463 | 1.844 | 4.3109 | 89.6 | 13.68 Output | 0.0010564 | 0.0010986 | 0.0011592 | 0.1 | 0.01 Modify | 0.0041237 | 0.0061604 | 0.0093462 | 1.8 | 0.05 Other | | 0.7993 | | | 5.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18098 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 470 Dangerous builds = 291 print "GAMMA: $a $b ${ener}" GAMMA: 3 17 -76500.31451243 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 18*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-18y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76244.179 0 -76244.179 3781.1323 100 0 -76493.178 0 -76493.178 -3964.2592 200 0 -76498.178 0 -76498.178 -4361.0087 300 0 -76499.536 0 -76499.536 -2843.7146 400 0 -76499.929 0 -76499.929 -1773.171 500 0 -76500.077 0 -76500.077 -1150.8481 600 0 -76500.209 0 -76500.209 -212.67237 700 0 -76500.228 0 -76500.228 174.25497 800 0 -76500.243 0 -76500.243 259.70639 900 0 -76500.247 0 -76500.247 355.8127 1000 0 -76500.251 0 -76500.251 513.49042 1100 0 -76500.253 0 -76500.253 598.95215 1200 0 -76500.254 0 -76500.254 662.4502 1300 0 -76500.254 0 -76500.254 695.87679 1400 0 -76500.254 0 -76500.254 701.89588 1500 0 -76500.254 0 -76500.254 728.87243 1600 0 -76500.254 0 -76500.254 732.99944 1700 0 -76500.254 0 -76500.254 743.94881 1800 0 -76500.254 0 -76500.254 746.43704 1900 0 -76500.254 0 -76500.254 751.03583 2000 0 -76500.254 0 -76500.254 756.17456 2100 0 -76500.254 0 -76500.254 758.7769 2200 0 -76500.254 0 -76500.254 763.22191 2300 0 -76500.254 0 -76500.254 778.17319 2400 0 -76500.254 0 -76500.254 782.49387 2500 0 -76500.254 0 -76500.254 781.52526 2600 0 -76500.254 0 -76500.254 780.8679 2700 0 -76500.254 0 -76500.254 780.43021 2800 0 -76500.254 0 -76500.254 780.44334 2900 0 -76500.254 0 -76500.254 780.57435 2963 0 -76500.254 0 -76500.254 780.63902 Loop time of 53.5524 on 32 procs for 2963 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76244.1789557 -76500.2542203 -76500.2542203 Force two-norm initial, final = 156.703 9.97772e-05 Force max component initial, final = 20.1112 1.03655e-05 Final line search alpha, max atom move = 1 1.03655e-05 Iterations, force evaluations = 2963 12423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.503 | 43.765 | 48.667 | 90.0 | 81.72 Neigh | 0.0016589 | 0.0038066 | 0.0046451 | 1.6 | 0.01 Comm | 3.4983 | 7.8686 | 18.837 | 192.0 | 14.69 Output | 0.0027926 | 0.0028512 | 0.0030684 | 0.1 | 0.01 Modify | 0.018063 | 0.025963 | 0.037064 | 3.2 | 0.05 Other | | 1.886 | | | 3.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2599.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059 ave 39724 max 17791 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2963 0 -76500.254 0 -76500.254 780.63902 2964 0 -76500.254 0 -76500.254 780.63504 Loop time of 0.0256305 on 32 procs for 1 steps with 8640 atoms 50.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2542203 -76500.2542203 -76500.2542203 Force two-norm initial, final = 9.97772e-05 9.89596e-05 Force max component initial, final = 1.03655e-05 1.19676e-05 Final line search alpha, max atom move = 1 1.19676e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079868 | 0.01122 | 0.012506 | 1.5 | 43.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082111 | 0.0020015 | 0.0050554 | 3.3 | 7.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.713e-06 | 1.0014e-05 | 0.1 | 0.03 Other | | 0.0124 | | | 48.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2964 0 -76500.254 0 -76500.254 780.63504 152119.73 3000 0 -76500.451 0 -76500.451 1.4462333 152163.01 3100 0 -76500.452 0 -76500.452 -11.993388 152163.87 3200 0 -76500.452 0 -76500.452 -3.7593905 152163.54 3300 0 -76500.452 0 -76500.452 7.9349833 152162.88 3400 0 -76500.452 0 -76500.452 -0.86073687 152163.33 3500 0 -76500.452 0 -76500.452 0.92219438 152163.31 3600 0 -76500.452 0 -76500.452 -0.16993162 152163.36 3700 0 -76500.452 0 -76500.452 -0.89388679 152163.36 3800 0 -76500.453 0 -76500.453 0.10533126 152163.38 3900 0 -76500.453 0 -76500.453 0.66084776 152163.34 4000 0 -76500.453 0 -76500.453 0.5330367 152163.35 4100 0 -76500.453 0 -76500.453 1.6074511 152163.3 4200 0 -76500.453 0 -76500.453 2.1956121 152163.25 4300 0 -76500.453 0 -76500.453 2.69158 152163.22 4400 0 -76500.453 0 -76500.453 0.29213101 152163.43 4500 0 -76500.453 0 -76500.453 1.6622231 152163.35 4600 0 -76500.453 0 -76500.453 -0.061852319 152163.46 4700 0 -76500.453 0 -76500.453 1.0984831 152163.4 4800 0 -76500.453 0 -76500.453 -0.017469104 152163.47 4900 0 -76500.453 0 -76500.453 0.62278978 152163.44 5000 0 -76500.453 0 -76500.453 -0.014437049 152163.54 5100 0 -76500.453 0 -76500.453 -0.13524535 152163.57 5200 0 -76500.453 0 -76500.453 0.37404634 152163.97 5300 0 -76500.453 0 -76500.453 -0.030017359 152163.99 5400 0 -76500.453 0 -76500.453 0.041298614 152163.99 5500 0 -76500.453 0 -76500.453 0.28757849 152163.98 5600 0 -76500.453 0 -76500.453 -0.025381831 152163.99 5700 0 -76500.453 0 -76500.453 -0.14292039 152164 5800 0 -76500.453 0 -76500.453 -0.16286763 152163.92 5900 0 -76500.453 0 -76500.453 -0.26640515 152163.93 6000 0 -76500.453 0 -76500.453 0.010610809 152163.92 6100 0 -76500.453 0 -76500.453 -0.39032081 152163.95 6200 0 -76500.453 0 -76500.453 0.0027098468 152163.92 6300 0 -76500.453 0 -76500.453 -0.09931793 152163.92 6400 0 -76500.453 0 -76500.453 -0.12724299 152163.97 6500 0 -76500.453 0 -76500.453 0.012695735 152163.89 6600 0 -76500.453 0 -76500.453 0.82309999 152163.83 6700 0 -76500.453 0 -76500.453 0.20631108 152163.87 6800 0 -76500.453 0 -76500.453 -0.014686696 152163.88 6900 0 -76500.453 0 -76500.453 -0.16634763 152163.89 7000 0 -76500.453 0 -76500.453 -0.50436732 152163.9 7100 0 -76500.453 0 -76500.453 -0.010371015 152163.88 7200 0 -76500.453 0 -76500.453 -0.10905285 152163.88 7300 0 -76500.453 0 -76500.453 -0.00017163768 152163.88 7400 0 -76500.453 0 -76500.453 -0.15166958 152163.88 7500 0 -76500.453 0 -76500.453 0.018545582 152163.88 7600 0 -76500.453 0 -76500.453 0.21417544 152163.87 7700 0 -76500.453 0 -76500.453 0.0051764416 152163.88 7800 0 -76500.453 0 -76500.453 0.064547505 152163.87 7900 0 -76500.453 0 -76500.453 -0.28536047 152163.89 8000 0 -76500.453 0 -76500.453 -0.029332942 152163.88 8100 0 -76500.453 0 -76500.453 -0.15030251 152163.89 8200 0 -76500.453 0 -76500.453 0.006713339 152163.88 8300 0 -76500.453 0 -76500.453 0.21804412 152163.87 8400 0 -76500.453 0 -76500.453 -0.09099703 152163.88 8500 0 -76500.453 0 -76500.453 0.052982955 152163.88 8600 0 -76500.453 0 -76500.453 -0.070745201 152163.89 8700 0 -76500.453 0 -76500.453 -0.021625165 152163.88 8800 0 -76500.453 0 -76500.453 -0.13895952 152163.89 8900 0 -76500.453 0 -76500.453 0.02956586 152163.89 9000 0 -76500.453 0 -76500.453 0.037145451 152163.89 9100 0 -76500.453 0 -76500.453 0.07956498 152163.89 9200 0 -76500.453 0 -76500.453 0.050665228 152163.89 9300 0 -76500.453 0 -76500.453 0.099781469 152163.89 9400 0 -76500.453 0 -76500.453 0.052155308 152163.89 9500 0 -76500.453 0 -76500.453 0.065511164 152163.89 9600 0 -76500.453 0 -76500.453 0.024622644 152163.9 9700 0 -76500.453 0 -76500.453 0.05554989 152163.9 9800 0 -76500.453 0 -76500.453 0.046667248 152163.9 9900 0 -76500.453 0 -76500.453 0.049062979 152163.9 10000 0 -76500.453 0 -76500.453 0.19246557 152163.89 10100 0 -76500.453 0 -76500.453 0.098728261 152163.91 10200 0 -76500.453 0 -76500.453 0.02550309 152163.91 10300 0 -76500.453 0 -76500.453 0.033224247 152163.91 10400 0 -76500.453 0 -76500.453 0.045295734 152163.91 10500 0 -76500.453 0 -76500.453 0.065753881 152163.91 10600 0 -76500.453 0 -76500.453 -0.83872946 152163.96 10700 0 -76500.453 0 -76500.453 0.10152001 152163.91 10800 0 -76500.453 0 -76500.453 -0.030390612 152163.93 10900 0 -76500.453 0 -76500.453 -0.005575979 152163.92 11000 0 -76500.453 0 -76500.453 -0.14112438 152163.93 11100 0 -76500.453 0 -76500.453 0.015539374 152163.92 11200 0 -76500.453 0 -76500.453 0.095592174 152163.92 11300 0 -76500.453 0 -76500.453 -0.0839086 152163.93 11400 0 -76500.453 0 -76500.453 0.017055695 152163.93 11500 0 -76500.453 0 -76500.453 -0.41865828 152163.95 11600 0 -76500.453 0 -76500.453 0.12608044 152163.92 11700 0 -76500.453 0 -76500.453 0.048314041 152163.93 11800 0 -76500.453 0 -76500.453 0.010891061 152163.93 11900 0 -76500.453 0 -76500.453 -0.035635956 152163.93 12000 0 -76500.453 0 -76500.453 0.03416608 152163.93 12100 0 -76500.453 0 -76500.453 0.0023945954 152163.93 12200 0 -76500.453 0 -76500.453 0.012653727 152163.93 12300 0 -76500.453 0 -76500.453 -0.35309837 152163.95 12400 0 -76500.453 0 -76500.453 0.084643737 152163.92 12500 0 -76500.453 0 -76500.453 0.0013946351 152163.93 12600 0 -76500.453 0 -76500.453 -0.0010155675 152163.93 12700 0 -76500.453 0 -76500.453 -0.028633463 152163.93 12800 0 -76500.453 0 -76500.453 -0.21178357 152163.94 12900 0 -76500.453 0 -76500.453 -0.00195177 152163.93 13000 0 -76500.453 0 -76500.453 0.0087116888 152163.93 13100 0 -76500.453 0 -76500.453 -0.056246809 152163.93 13200 0 -76500.453 0 -76500.453 -0.39020269 152163.95 13300 0 -76500.453 0 -76500.453 0.066229281 152163.93 13400 0 -76500.453 0 -76500.453 -0.071518801 152163.94 13500 0 -76500.453 0 -76500.453 -0.1781279 152163.94 13600 0 -76500.453 0 -76500.453 -0.080233148 152163.94 13700 0 -76500.453 0 -76500.453 0.0031345836 152163.93 13800 0 -76500.453 0 -76500.453 0.095149393 152163.93 13900 0 -76500.453 0 -76500.453 -0.0081661135 152163.93 14000 0 -76500.453 0 -76500.453 -0.040726015 152163.93 14100 0 -76500.453 0 -76500.453 0.0075767623 152163.93 14108 0 -76500.453 0 -76500.453 0.15436039 152163.92 Loop time of 167.447 on 32 procs for 11144 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2542203 -76500.4531176 -76500.4531176 Force two-norm initial, final = 343.182 0.0358674 Force max component initial, final = 326.879 0.0352241 Final line search alpha, max atom move = 3.92075e-05 1.38105e-06 Iterations, force evaluations = 11144 32137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.513 | 116.91 | 125.69 | 94.9 | 69.82 Neigh | 9.2167 | 20.166 | 23.961 | 112.1 | 12.04 Comm | 10.964 | 22.17 | 51.338 | 301.1 | 13.24 Output | 0.010846 | 0.011059 | 0.011904 | 0.2 | 0.01 Modify | 0.04796 | 0.069693 | 0.10181 | 6.0 | 0.04 Other | | 8.126 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 11138 Dangerous builds = 9198 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14108 0 -76500.453 0 -76500.453 0.15436039 152163.92 14200 0 -76500.453 0 -76500.453 -0.010898513 152163.93 14300 0 -76500.453 0 -76500.453 -0.0098265683 152163.93 14400 0 -76500.453 0 -76500.453 0.017467193 152163.93 14500 0 -76500.453 0 -76500.453 -0.14738971 152163.94 14600 0 -76500.453 0 -76500.453 0.020664773 152163.93 14700 0 -76500.453 0 -76500.453 -0.0066514927 152163.93 14800 0 -76500.453 0 -76500.453 0.0088307929 152163.93 14900 0 -76500.453 0 -76500.453 0.15908234 152163.92 15000 0 -76500.453 0 -76500.453 -0.10742626 152163.94 15100 0 -76500.453 0 -76500.453 -0.10047672 152163.94 15200 0 -76500.453 0 -76500.453 0.0049463909 152163.93 15300 0 -76500.453 0 -76500.453 0.060768481 152163.93 15400 0 -76500.453 0 -76500.453 -0.0068579916 152163.93 15500 0 -76500.453 0 -76500.453 -0.071990897 152163.94 15600 0 -76500.453 0 -76500.453 -0.0078687798 152163.93 15700 0 -76500.453 0 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-76500.453 -0.013023307 152163.94 37600 0 -76500.453 0 -76500.453 -0.0034389298 152163.94 37700 0 -76500.453 0 -76500.453 0.0024041216 152163.94 37755 0 -76500.453 0 -76500.453 -7.5732072e-05 152163.94 Loop time of 293.66 on 32 procs for 23647 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4531176 -76500.453123 -76500.453123 Force two-norm initial, final = 0.0359025 9.72336e-05 Force max component initial, final = 0.0352605 3.60812e-05 Final line search alpha, max atom move = 1 3.60812e-05 Iterations, force evaluations = 23647 60863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.37 | 217.45 | 237.93 | 161.3 | 74.05 Neigh | 9.276 | 20.304 | 24.125 | 112.5 | 6.91 Comm | 18.661 | 40.414 | 95.314 | 419.1 | 13.76 Output | 0.02316 | 0.023462 | 0.025506 | 0.3 | 0.01 Modify | 0.089328 | 0.12385 | 0.17408 | 5.9 | 0.04 Other | | 15.34 | | | 5.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 11210 Dangerous builds = 7262 print "GAMMA: $a $b ${ener}" GAMMA: 3 18 -76500.453123045 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 19*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 1.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-19y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76231.992 0 -76231.992 3809.1035 100 0 -76494.58 0 -76494.58 -4235.7152 200 0 -76499.249 0 -76499.249 -3767.8646 300 0 -76499.881 0 -76499.881 -2320.1191 400 0 -76500.157 0 -76500.157 -1297.3652 500 0 -76500.301 0 -76500.301 -344.10165 600 0 -76500.312 0 -76500.312 -300.60993 700 0 -76500.35 0 -76500.35 496.38923 800 0 -76500.352 0 -76500.352 567.48399 900 0 -76500.352 0 -76500.352 597.35204 1000 0 -76500.353 0 -76500.353 637.50448 1100 0 -76500.353 0 -76500.353 680.78377 1200 0 -76500.353 0 -76500.353 704.77815 1300 0 -76500.353 0 -76500.353 714.92947 1400 0 -76500.354 0 -76500.354 721.42844 1500 0 -76500.354 0 -76500.354 736.10345 1600 0 -76500.354 0 -76500.354 750.66718 1700 0 -76500.354 0 -76500.354 754.20425 1800 0 -76500.354 0 -76500.354 777.57219 1900 0 -76500.354 0 -76500.354 777.27562 2000 0 -76500.354 0 -76500.354 775.89263 2100 0 -76500.354 0 -76500.354 775.68766 2200 0 -76500.354 0 -76500.354 775.46401 2300 0 -76500.354 0 -76500.354 775.29654 2400 0 -76500.354 0 -76500.354 774.934 2500 0 -76500.354 0 -76500.354 774.86239 2600 0 -76500.354 0 -76500.354 774.76561 2700 0 -76500.354 0 -76500.354 774.44215 2800 0 -76500.354 0 -76500.354 774.42545 2900 0 -76500.354 0 -76500.354 773.98303 2920 0 -76500.354 0 -76500.354 774.01517 Loop time of 63.6163 on 32 procs for 2920 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76231.9921162 -76500.3536484 -76500.3536484 Force two-norm initial, final = 162.71 9.78444e-05 Force max component initial, final = 21.1413 3.07009e-05 Final line search alpha, max atom move = 1 3.07009e-05 Iterations, force evaluations = 2920 14873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.547 | 52.246 | 58.037 | 98.4 | 82.13 Neigh | 0.001667 | 0.0036748 | 0.004508 | 1.5 | 0.01 Comm | 4.1667 | 9.4112 | 22.723 | 211.0 | 14.79 Output | 0.0027995 | 0.0028572 | 0.0031028 | 0.1 | 0.00 Modify | 0.021391 | 0.030662 | 0.043705 | 3.4 | 0.05 Other | | 1.922 | | | 3.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2606.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.2 ave 39710 max 17791 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090056 Ave neighs/atom = 126.164 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2920 0 -76500.354 0 -76500.354 774.01517 2962 0 -76500.354 0 -76500.354 774.023 Loop time of 0.708918 on 32 procs for 42 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3536484 -76500.3536485 -76500.3536485 Force two-norm initial, final = 9.78444e-05 9.64333e-05 Force max component initial, final = 3.07009e-05 3.69825e-05 Final line search alpha, max atom move = 1 3.69825e-05 Iterations, force evaluations = 42 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41678 | 0.57487 | 0.63818 | 10.2 | 81.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045575 | 0.10258 | 0.25018 | 22.4 | 14.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002358 | 0.00034079 | 0.00045347 | 0.3 | 0.05 Other | | 0.03112 | | | 4.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.1 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090531 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2962 0 -76500.354 0 -76500.354 774.023 152119.73 3000 0 -76500.549 0 -76500.549 -27.87187 152164.34 3100 0 -76500.549 0 -76500.549 5.0771906 152162.61 3200 0 -76500.55 0 -76500.55 3.0103195 152162.74 3300 0 -76500.55 0 -76500.55 0.8692761 152162.89 3400 0 -76500.55 0 -76500.55 0.91313657 152162.88 3500 0 -76500.55 0 -76500.55 -1.9115429 152163.05 3600 0 -76500.55 0 -76500.55 2.3339997 152162.83 3700 0 -76500.55 0 -76500.55 -0.02729538 152163.16 3800 0 -76500.55 0 -76500.55 0.0082365255 152163.17 3900 0 -76500.55 0 -76500.55 0.1560194 152163.11 4000 0 -76500.55 0 -76500.55 0.56993104 152163.21 4100 0 -76500.55 0 -76500.55 -1.3329849 152163.3 4200 0 -76500.55 0 -76500.55 0.064374852 152163.23 4300 0 -76500.55 0 -76500.55 -1.78187 152163.38 4400 0 -76500.55 0 -76500.55 -0.10435202 152163.29 4500 0 -76500.55 0 -76500.55 0.022327436 152163.29 4600 0 -76500.55 0 -76500.55 0.27383156 152163.28 4700 0 -76500.55 0 -76500.55 0.37220648 152163.28 4800 0 -76500.55 0 -76500.55 -1.6480285 152163.4 4900 0 -76500.55 0 -76500.55 1.4533225 152163.27 5000 0 -76500.55 0 -76500.55 -0.0087107156 152163.35 5100 0 -76500.55 0 -76500.55 0.52628848 152163.33 5200 0 -76500.55 0 -76500.55 -0.30822801 152163.38 5300 0 -76500.55 0 -76500.55 0.57906658 152163.34 5400 0 -76500.55 0 -76500.55 -0.032981652 152163.37 5500 0 -76500.55 0 -76500.55 -0.285815 152163.39 5600 0 -76500.55 0 -76500.55 -0.0025822 152163.38 5700 0 -76500.55 0 -76500.55 -0.11759286 152163.39 5800 0 -76500.55 0 -76500.55 0.090519839 152163.38 5900 0 -76500.55 0 -76500.55 0.077404385 152163.38 6000 0 -76500.55 0 -76500.55 -0.35134267 152163.41 6100 0 -76500.55 0 -76500.55 -0.55798829 152163.42 6200 0 -76500.55 0 -76500.55 2.5652006 152163.27 6300 0 -76500.55 0 -76500.55 -0.0072126925 152163.4 6400 0 -76500.55 0 -76500.55 0.094147909 152163.52 6500 0 -76500.55 0 -76500.55 0.073746092 152163.52 6600 0 -76500.55 0 -76500.55 -0.001652088 152163.52 6700 0 -76500.55 0 -76500.55 0.36561404 152163.51 6800 0 -76500.55 0 -76500.55 -0.017871958 152163.53 6900 0 -76500.55 0 -76500.55 -0.050773176 152163.53 7000 0 -76500.55 0 -76500.55 -0.47492571 152163.55 7100 0 -76500.55 0 -76500.55 -0.017854551 152163.52 7200 0 -76500.55 0 -76500.55 -0.016725026 152163.52 7300 0 -76500.55 0 -76500.55 -0.085365707 152163.53 7400 0 -76500.55 0 -76500.55 0.33029199 152163.5 7500 0 -76500.55 0 -76500.55 0.028032121 152163.52 7600 0 -76500.55 0 -76500.55 -0.00073162164 152163.53 7700 0 -76500.55 0 -76500.55 -0.016319464 152163.53 7800 0 -76500.55 0 -76500.55 0.0925417 152163.52 7900 0 -76500.55 0 -76500.55 -0.1460921 152163.53 8000 0 -76500.55 0 -76500.55 0.021932033 152163.53 8100 0 -76500.55 0 -76500.55 0.0017523831 152163.53 8200 0 -76500.55 0 -76500.55 -0.0017870209 152163.53 8300 0 -76500.55 0 -76500.55 -0.019147192 152163.53 8400 0 -76500.55 0 -76500.55 0.00088970478 152163.58 8500 0 -76500.55 0 -76500.55 -0.0034639908 152163.58 8600 0 -76500.55 0 -76500.55 -0.33876285 152163.58 8700 0 -76500.55 0 -76500.55 -0.085601842 152163.56 8800 0 -76500.55 0 -76500.55 -0.00031690021 152163.56 8872 0 -76500.55 0 -76500.55 -0.0055921581 152163.56 Loop time of 98.0548 on 32 procs for 5910 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.3536485 -76500.5502507 -76500.5502507 Force two-norm initial, final = 341.189 0.00323665 Force max component initial, final = 324.836 0.00283185 Final line search alpha, max atom move = 0.000976562 2.76548e-06 Iterations, force evaluations = 5910 19777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.595 | 71.109 | 77.244 | 85.8 | 72.52 Neigh | 3.9994 | 8.7486 | 10.401 | 73.8 | 8.92 Comm | 6.3177 | 13.311 | 31.349 | 239.6 | 13.58 Output | 0.01203 | 0.013362 | 0.015594 | 0.7 | 0.01 Modify | 0.02864 | 0.041708 | 0.060366 | 4.1 | 0.04 Other | | 4.831 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 4834 Dangerous builds = 3613 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8872 0 -76500.55 0 -76500.55 -0.0055921581 152163.56 8900 0 -76500.55 0 -76500.55 -0.03966972 152163.56 9000 0 -76500.55 0 -76500.55 0.038997061 152163.56 9100 0 -76500.55 0 -76500.55 0.026454461 152163.56 9200 0 -76500.55 0 -76500.55 -0.0013528422 152163.56 9300 0 -76500.55 0 -76500.55 -0.13882219 152163.57 9400 0 -76500.55 0 -76500.55 0.054517966 152163.56 9500 0 -76500.55 0 -76500.55 -0.11434487 152163.57 9505 0 -76500.55 0 -76500.55 -0.019244251 152163.56 Loop time of 8.95656 on 32 procs for 633 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.5502507 -76500.5502508 -76500.5502508 Force two-norm initial, final = 0.00323697 0.0397854 Force max component initial, final = 0.0028314 0.0342081 Final line search alpha, max atom move = 2.97152e-05 1.0165e-06 Iterations, force evaluations = 633 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1271 | 6.634 | 7.2556 | 28.8 | 74.07 Neigh | 0.25484 | 0.55734 | 0.66281 | 18.6 | 6.22 Comm | 0.57163 | 1.2409 | 2.9427 | 73.4 | 13.85 Output | 0.00067067 | 0.00070013 | 0.00073934 | 0.1 | 0.01 Modify | 0.0027971 | 0.0038221 | 0.0051186 | 1.0 | 0.04 Other | | 0.5198 | | | 5.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 308 Dangerous builds = 200 print "GAMMA: $a $b ${ener}" GAMMA: 3 19 -76500.5502507768 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 20*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-20y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76222.181 0 -76222.181 3868.5367 100 0 -76495.623 0 -76495.623 -4565.3741 200 0 -76499.82 0 -76499.82 -2788.135 300 0 -76499.995 0 -76499.995 -2337.6301 400 0 -76500.228 0 -76500.228 -1409.7719 500 0 -76500.336 0 -76500.336 -674.73952 600 0 -76500.379 0 -76500.379 -260.70985 700 0 -76500.398 0 -76500.398 -2.7755729 800 0 -76500.416 0 -76500.416 505.53615 900 0 -76500.42 0 -76500.42 731.71811 1000 0 -76500.42 0 -76500.42 768.12013 1100 0 -76500.42 0 -76500.42 772.56806 1200 0 -76500.42 0 -76500.42 769.56578 1223 0 -76500.42 0 -76500.42 769.35488 Loop time of 16.4153 on 32 procs for 1223 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76222.1806715 -76500.4200416 -76500.4200416 Force two-norm initial, final = 166.989 9.65243e-05 Force max component initial, final = 22.0014 1.21048e-05 Final line search alpha, max atom move = 1 1.21048e-05 Iterations, force evaluations = 1223 3809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.656 | 13.399 | 14.923 | 49.9 | 81.62 Neigh | 0.0016558 | 0.0036765 | 0.0045059 | 1.5 | 0.02 Comm | 1.0941 | 2.4397 | 5.7258 | 104.6 | 14.86 Output | 0.0011332 | 0.0011719 | 0.0013969 | 0.1 | 0.01 Modify | 0.0055215 | 0.007748 | 0.010214 | 1.4 | 0.05 Other | | 0.5642 | | | 3.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.7 ave 39751 max 17926 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090455 Ave neighs/atom = 126.21 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1223 0 -76500.42 0 -76500.42 769.35488 1224 0 -76500.42 0 -76500.42 769.35498 Loop time of 0.0255199 on 32 procs for 1 steps with 8640 atoms 51.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4200416 -76500.4200416 -76500.4200416 Force two-norm initial, final = 9.65243e-05 4.20314e-05 Force max component initial, final = 1.21048e-05 6.21918e-06 Final line search alpha, max atom move = 1 6.21918e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007946 | 0.011184 | 0.012484 | 1.5 | 43.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084567 | 0.0020327 | 0.0051074 | 3.3 | 7.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 5.8413e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.0123 | | | 48.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39754 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1224 0 -76500.42 0 -76500.42 769.35498 152119.73 1300 0 -76500.613 0 -76500.613 -1.014283 152162.6 1400 0 -76500.614 0 -76500.614 0.34902349 152162.55 1500 0 -76500.614 0 -76500.614 -0.017799392 152162.65 1600 0 -76500.614 0 -76500.614 -0.38088143 152162.66 1700 0 -76500.614 0 -76500.614 -0.40821548 152162.66 1800 0 -76500.614 0 -76500.614 0.85287355 152162.7 1900 0 -76500.614 0 -76500.614 0.37160467 152162.72 2000 0 -76500.614 0 -76500.614 -0.84203721 152162.81 2100 0 -76500.614 0 -76500.614 -0.28522647 152163.05 2200 0 -76500.614 0 -76500.614 0.031154924 152163.08 2300 0 -76500.614 0 -76500.614 0.016165402 152163.18 2400 0 -76500.614 0 -76500.614 0.068947427 152163.2 2500 0 -76500.614 0 -76500.614 0.78694995 152163.16 2600 0 -76500.614 0 -76500.614 -1.0958381 152163.25 2700 0 -76500.614 0 -76500.614 -0.40044631 152163.16 2800 0 -76500.614 0 -76500.614 0.15957039 152163.13 2900 0 -76500.614 0 -76500.614 -0.325136 152163.15 3000 0 -76500.614 0 -76500.614 -0.038722457 152163.13 3100 0 -76500.614 0 -76500.614 -0.11687836 152163.13 3200 0 -76500.614 0 -76500.614 -0.3115285 152163.16 3300 0 -76500.614 0 -76500.614 1.1019647 152163.13 3400 0 -76500.614 0 -76500.614 -0.12655966 152163.19 3500 0 -76500.614 0 -76500.614 -0.30648016 152163.26 3600 0 -76500.614 0 -76500.614 -0.087153462 152163.26 3700 0 -76500.614 0 -76500.614 -0.37733987 152163.27 3800 0 -76500.614 0 -76500.614 0.038289219 152163.24 3900 0 -76500.614 0 -76500.614 -0.17722301 152163.26 4000 0 -76500.614 0 -76500.614 0.39410322 152163.25 4100 0 -76500.614 0 -76500.614 0.011739091 152163.27 4200 0 -76500.614 0 -76500.614 0.053451344 152163.27 4300 0 -76500.614 0 -76500.614 -0.017051852 152163.28 4400 0 -76500.614 0 -76500.614 -0.030525471 152163.28 4500 0 -76500.614 0 -76500.614 0.40941525 152163.26 4600 0 -76500.614 0 -76500.614 0.16761021 152163.29 4700 0 -76500.614 0 -76500.614 0.031894156 152163.29 4800 0 -76500.614 0 -76500.614 0.036860911 152163.3 4900 0 -76500.614 0 -76500.614 0.079006802 152163.29 5000 0 -76500.614 0 -76500.614 0.052185986 152163.29 5100 0 -76500.614 0 -76500.614 -0.12155304 152163.3 5200 0 -76500.614 0 -76500.614 -0.0059706277 152163.3 5300 0 -76500.614 0 -76500.614 0.019146265 152163.3 5400 0 -76500.614 0 -76500.614 -0.077850985 152163.3 5500 0 -76500.614 0 -76500.614 0.013760905 152163.3 5600 0 -76500.614 0 -76500.614 -0.044413899 152163.3 5700 0 -76500.614 0 -76500.614 -0.012525242 152163.3 5800 0 -76500.614 0 -76500.614 -0.010881733 152163.3 5900 0 -76500.614 0 -76500.614 0.032886237 152163.29 6000 0 -76500.614 0 -76500.614 0.15225671 152163.3 6100 0 -76500.614 0 -76500.614 0.31701711 152163.29 6200 0 -76500.614 0 -76500.614 -0.16407959 152163.31 6300 0 -76500.614 0 -76500.614 -0.019565497 152163.3 6400 0 -76500.614 0 -76500.614 -0.013190308 152163.3 6500 0 -76500.614 0 -76500.614 -0.010969968 152163.31 6600 0 -76500.614 0 -76500.614 -0.0075525254 152163.31 6700 0 -76500.614 0 -76500.614 0.0090051764 152163.31 6800 0 -76500.614 0 -76500.614 -0.075267621 152163.31 6900 0 -76500.614 0 -76500.614 -0.13548844 152163.3 7000 0 -76500.614 0 -76500.614 -0.011037092 152163.3 7100 0 -76500.614 0 -76500.614 -0.024667114 152163.3 7200 0 -76500.614 0 -76500.614 0.032060024 152163.31 7300 0 -76500.614 0 -76500.614 0.013829144 152163.31 7400 0 -76500.614 0 -76500.614 -0.055136926 152163.34 7500 0 -76500.614 0 -76500.614 0.1306704 152163.32 7600 0 -76500.614 0 -76500.614 0.021206853 152163.31 7700 0 -76500.614 0 -76500.614 -0.0040594842 152163.3 7800 0 -76500.614 0 -76500.614 -0.016953184 152163.3 7900 0 -76500.614 0 -76500.614 0.0014657147 152163.3 8000 0 -76500.614 0 -76500.614 -0.004710981 152163.31 8100 0 -76500.614 0 -76500.614 -0.0037272817 152163.31 8200 0 -76500.614 0 -76500.614 -0.0024609939 152163.31 8300 0 -76500.614 0 -76500.614 -0.019543493 152163.31 8400 0 -76500.614 0 -76500.614 0.084542582 152163.31 8500 0 -76500.614 0 -76500.614 -0.0011234371 152163.31 8600 0 -76500.614 0 -76500.614 -0.0044071963 152163.31 8700 0 -76500.614 0 -76500.614 -0.00079171085 152163.31 8800 0 -76500.614 0 -76500.614 0.0029853099 152163.31 8900 0 -76500.614 0 -76500.614 -0.036637734 152163.31 9000 0 -76500.614 0 -76500.614 0.020696061 152163.31 9100 0 -76500.614 0 -76500.614 0.016730996 152163.31 9200 0 -76500.614 0 -76500.614 0.26033074 152163.3 9300 0 -76500.614 0 -76500.614 0.10786701 152163.31 9400 0 -76500.614 0 -76500.614 -0.046246019 152163.32 9500 0 -76500.614 0 -76500.614 0.023682679 152163.32 9600 0 -76500.614 0 -76500.614 -0.035088272 152163.32 9700 0 -76500.614 0 -76500.614 -0.020070146 152163.32 9800 0 -76500.614 0 -76500.614 0.048419938 152163.32 9900 0 -76500.614 0 -76500.614 -0.012092102 152163.32 10000 0 -76500.614 0 -76500.614 0.01056927 152163.32 10100 0 -76500.614 0 -76500.614 0.029500684 152163.32 10200 0 -76500.614 0 -76500.614 -0.00036172216 152163.32 10300 0 -76500.614 0 -76500.614 -0.01443369 152163.32 10400 0 -76500.614 0 -76500.614 -0.037252486 152163.32 10500 0 -76500.614 0 -76500.614 -0.086085414 152163.33 10600 0 -76500.614 0 -76500.614 -0.01758521 152163.32 10700 0 -76500.614 0 -76500.614 -0.0055983479 152163.32 10800 0 -76500.614 0 -76500.614 -0.0056328936 152163.32 10900 0 -76500.614 0 -76500.614 -0.0016242413 152163.32 11000 0 -76500.614 0 -76500.614 0.0013196602 152163.32 11100 0 -76500.614 0 -76500.614 0.0011187743 152163.32 11200 0 -76500.614 0 -76500.614 -6.9981546e-05 152163.32 11300 0 -76500.614 0 -76500.614 0.001103811 152163.32 11400 0 -76500.614 0 -76500.614 0.00034033784 152163.32 11500 0 -76500.614 0 -76500.614 -0.00076086704 152163.32 11600 0 -76500.614 0 -76500.614 -0.0011437516 152163.32 11700 0 -76500.614 0 -76500.614 -0.0014911046 152163.32 11800 0 -76500.614 0 -76500.614 -0.002753187 152163.32 11900 0 -76500.614 0 -76500.614 -0.0011086282 152163.32 12000 0 -76500.614 0 -76500.614 -0.0016326958 152163.32 12100 0 -76500.614 0 -76500.614 0.082746049 152163.31 12200 0 -76500.614 0 -76500.614 0.07580484 152163.3 12300 0 -76500.614 0 -76500.614 -0.022915739 152163.31 12400 0 -76500.614 0 -76500.614 -0.046424389 152163.31 12500 0 -76500.614 0 -76500.614 0.026867044 152163.3 12600 0 -76500.614 0 -76500.614 -0.0038178344 152163.3 12700 0 -76500.614 0 -76500.614 -0.031353572 152163.3 12800 0 -76500.614 0 -76500.614 0.033374094 152163.3 12900 0 -76500.614 0 -76500.614 -0.011767947 152163.3 13000 0 -76500.614 0 -76500.614 -0.0082991548 152163.3 13100 0 -76500.614 0 -76500.614 0.009699972 152163.3 13200 0 -76500.614 0 -76500.614 -0.022166562 152163.31 13300 0 -76500.614 0 -76500.614 0.027009559 152163.3 13400 0 -76500.614 0 -76500.614 -0.019668221 152163.31 13500 0 -76500.614 0 -76500.614 0.017008613 152163.31 13600 0 -76500.614 0 -76500.614 -0.02710044 152163.31 13700 0 -76500.614 0 -76500.614 0.0043480008 152163.31 13800 0 -76500.614 0 -76500.614 0.004585848 152163.31 13900 0 -76500.614 0 -76500.614 -0.0088669973 152163.31 14000 0 -76500.614 0 -76500.614 0.0071028725 152163.31 14100 0 -76500.614 0 -76500.614 -0.0031389629 152163.31 14200 0 -76500.614 0 -76500.614 -0.0042975999 152163.31 14300 0 -76500.614 0 -76500.614 0.013876953 152163.31 14400 0 -76500.614 0 -76500.614 -0.0030275668 152163.31 14500 0 -76500.614 0 -76500.614 -0.001869328 152163.31 14600 0 -76500.614 0 -76500.614 0.011268685 152163.31 14700 0 -76500.614 0 -76500.614 -0.0052384799 152163.31 14800 0 -76500.614 0 -76500.614 0.00029423366 152163.31 14900 0 -76500.614 0 -76500.614 0.0052169943 152163.31 15000 0 -76500.614 0 -76500.614 -0.0094735331 152163.31 15100 0 -76500.614 0 -76500.614 0.0081343389 152163.31 15200 0 -76500.614 0 -76500.614 -0.013153423 152163.31 15300 0 -76500.614 0 -76500.614 0.008587022 152163.31 15400 0 -76500.614 0 -76500.614 -0.0043324933 152163.31 15500 0 -76500.614 0 -76500.614 0.0089138207 152163.31 15600 0 -76500.614 0 -76500.614 0.00077025608 152163.31 15700 0 -76500.614 0 -76500.614 -0.0077282675 152163.31 15800 0 -76500.614 0 -76500.614 0.013976302 152163.31 15900 0 -76500.614 0 -76500.614 -0.058660347 152163.32 15924 0 -76500.614 0 -76500.614 0.00016224892 152163.31 Loop time of 139.904 on 32 procs for 14700 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4200416 -76500.614236 -76500.614236 Force two-norm initial, final = 339.168 8.86921e-05 Force max component initial, final = 322.891 1.74146e-05 Final line search alpha, max atom move = 1 1.74146e-05 Iterations, force evaluations = 14700 29400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.741 | 104.67 | 114.55 | 115.6 | 74.81 Neigh | 3.8067 | 8.3309 | 9.9045 | 72.0 | 5.95 Comm | 8.895 | 19.3 | 45.827 | 294.1 | 13.79 Output | 0.014371 | 0.014592 | 0.015716 | 0.2 | 0.01 Modify | 0.041969 | 0.062002 | 0.096578 | 5.5 | 0.04 Other | | 7.532 | | | 5.38 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 4603 Dangerous builds = 3070 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15924 0 -76500.614 0 -76500.614 0.00016224892 152163.31 15986 0 -76500.614 0 -76500.614 -0.00020516225 152163.31 Loop time of 0.558332 on 32 procs for 62 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.614236 -76500.614236 -76500.614236 Force two-norm initial, final = 8.86941e-05 9.58526e-05 Force max component initial, final = 1.74324e-05 3.92656e-05 Final line search alpha, max atom move = 1 3.92656e-05 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31683 | 0.43812 | 0.48689 | 8.9 | 78.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033813 | 0.078185 | 0.18989 | 19.5 | 14.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017476 | 0.00026185 | 0.00035 | 0.3 | 0.05 Other | | 0.04177 | | | 7.48 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 20 -76500.6142359715 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 21*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-21y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76215.358 0 -76215.358 3911.6762 100 0 -76494.294 0 -76494.294 -4219.7411 200 0 -76499.285 0 -76499.285 -4105.6538 300 0 -76500.011 0 -76500.011 -2353.7587 400 0 -76500.157 0 -76500.157 -1878.7082 500 0 -76500.197 0 -76500.197 -1731.9964 600 0 -76500.228 0 -76500.228 -1589.3529 700 0 -76500.279 0 -76500.279 -1317.1447 800 0 -76500.37 0 -76500.37 -676.19817 900 0 -76500.449 0 -76500.449 548.3962 1000 0 -76500.451 0 -76500.451 737.4553 1100 0 -76500.451 0 -76500.451 770.32364 1200 0 -76500.451 0 -76500.451 766.7197 1268 0 -76500.451 0 -76500.451 765.00426 Loop time of 18.5917 on 32 procs for 1268 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76215.3583909 -76500.4509893 -76500.4509893 Force two-norm initial, final = 169.75 9.31327e-05 Force max component initial, final = 22.5836 1.18856e-05 Final line search alpha, max atom move = 1 1.18856e-05 Iterations, force evaluations = 1268 4351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 15.249 | 16.928 | 53.2 | 82.02 Neigh | 0.00083113 | 0.0018481 | 0.002327 | 1.1 | 0.01 Comm | 1.1994 | 2.7486 | 6.5328 | 115.0 | 14.78 Output | 0.0011387 | 0.0011734 | 0.0012674 | 0.1 | 0.01 Modify | 0.0062575 | 0.0091938 | 0.012467 | 2.0 | 0.05 Other | | 0.5819 | | | 3.13 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047 ave 40180 max 17792 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089504 Ave neighs/atom = 126.1 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1268 0 -76500.451 0 -76500.451 765.00426 1269 0 -76500.451 0 -76500.451 765.00386 Loop time of 0.025316 on 32 procs for 1 steps with 8640 atoms 55.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4509893 -76500.4509893 -76500.4509893 Force two-norm initial, final = 9.31327e-05 4.60558e-05 Force max component initial, final = 1.18856e-05 9.76403e-06 Final line search alpha, max atom move = 1 9.76403e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079732 | 0.011174 | 0.012469 | 1.5 | 44.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082016 | 0.00202 | 0.0050611 | 3.3 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.631e-06 | 1.2159e-05 | 0.1 | 0.03 Other | | 0.01212 | | | 47.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39754 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1269 0 -76500.451 0 -76500.451 765.00386 152119.73 1300 0 -76500.642 0 -76500.642 -0.24410488 152162.35 1400 0 -76500.642 0 -76500.642 2.8944093 152162.3 1500 0 -76500.642 0 -76500.642 1.5349046 152162.42 1600 0 -76500.642 0 -76500.642 -0.092792423 152162.61 1700 0 -76500.642 0 -76500.642 -0.085024675 152162.64 1800 0 -76500.642 0 -76500.642 0.0067182901 152162.69 1900 0 -76500.642 0 -76500.642 3.1367706 152162.74 2000 0 -76500.642 0 -76500.642 -0.075434139 152162.95 2100 0 -76500.643 0 -76500.643 0.10676521 152162.95 2200 0 -76500.643 0 -76500.643 0.78946622 152162.91 2300 0 -76500.643 0 -76500.643 -0.002208726 152162.96 2400 0 -76500.643 0 -76500.643 -0.0067419537 152162.96 2500 0 -76500.643 0 -76500.643 -1.6052577 152163.13 2600 0 -76500.643 0 -76500.643 0.30941901 152163.06 2700 0 -76500.643 0 -76500.643 0.10784528 152163.08 2800 0 -76500.643 0 -76500.643 -0.091375867 152163.08 2900 0 -76500.643 0 -76500.643 -0.15996564 152163.07 3000 0 -76500.643 0 -76500.643 -0.57512082 152163.09 3100 0 -76500.643 0 -76500.643 0.019625285 152163.06 3200 0 -76500.643 0 -76500.643 -0.049871169 152163.06 3300 0 -76500.643 0 -76500.643 -0.14635722 152163.02 3400 0 -76500.643 0 -76500.643 -1.1220977 152163.08 3500 0 -76500.643 0 -76500.643 -0.0071254 152163.03 3600 0 -76500.643 0 -76500.643 -0.067734458 152163.04 3700 0 -76500.643 0 -76500.643 0.013957967 152163.05 3800 0 -76500.643 0 -76500.643 0.0010818793 152163.03 3900 0 -76500.643 0 -76500.643 0.15532566 152163.02 4000 0 -76500.643 0 -76500.643 -0.0062653541 152163.03 4100 0 -76500.643 0 -76500.643 -0.64575419 152163.07 4200 0 -76500.643 0 -76500.643 -0.081016572 152163.05 4300 0 -76500.643 0 -76500.643 -0.05817086 152163.04 4400 0 -76500.643 0 -76500.643 -0.042533991 152163.04 4500 0 -76500.643 0 -76500.643 -0.021030631 152163.02 4600 0 -76500.643 0 -76500.643 0.033752974 152163.02 4700 0 -76500.643 0 -76500.643 -0.013625716 152163.02 4800 0 -76500.643 0 -76500.643 0.019004544 152163.02 4900 0 -76500.643 0 -76500.643 0.0019245483 152163.02 5000 0 -76500.643 0 -76500.643 -0.079011898 152163.02 5100 0 -76500.643 0 -76500.643 -0.10401311 152163.02 5200 0 -76500.643 0 -76500.643 -0.020155793 152163.02 5300 0 -76500.643 0 -76500.643 -0.036937578 152163.02 5400 0 -76500.643 0 -76500.643 -0.059950846 152163.02 5500 0 -76500.643 0 -76500.643 -0.073045875 152163.02 5600 0 -76500.643 0 -76500.643 -0.014541615 152163.01 5700 0 -76500.643 0 -76500.643 -0.0021245919 152163.01 5800 0 -76500.643 0 -76500.643 -0.0058670766 152163.02 5900 0 -76500.643 0 -76500.643 -0.0053891411 152163.02 6000 0 -76500.643 0 -76500.643 -0.020127881 152163.02 6100 0 -76500.643 0 -76500.643 -0.013756719 152163.02 6200 0 -76500.643 0 -76500.643 0.0020860472 152163.02 6300 0 -76500.643 0 -76500.643 0.0092356389 152163.01 6400 0 -76500.643 0 -76500.643 -0.0011291526 152163.01 6500 0 -76500.643 0 -76500.643 0.00059247752 152163.01 6600 0 -76500.643 0 -76500.643 0.024097787 152163.02 6700 0 -76500.643 0 -76500.643 0.0054879027 152163.02 6800 0 -76500.643 0 -76500.643 0.021601986 152163.02 6900 0 -76500.643 0 -76500.643 0.030786457 152163.01 7000 0 -76500.643 0 -76500.643 0.0013617852 152163.02 7100 0 -76500.643 0 -76500.643 -0.010291854 152163.02 7200 0 -76500.643 0 -76500.643 -0.0025378565 152163.02 7250 0 -76500.643 0 -76500.643 2.4692538e-05 152163.02 Loop time of 56.746 on 32 procs for 5981 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4509893 -76500.6425909 -76500.6425909 Force two-norm initial, final = 337.004 9.43932e-05 Force max component initial, final = 320.871 2.1782e-05 Final line search alpha, max atom move = 1 2.1782e-05 Iterations, force evaluations = 5981 11962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.607 | 42.563 | 46.681 | 75.0 | 75.01 Neigh | 1.4045 | 3.0839 | 3.6939 | 44.0 | 5.43 Comm | 3.6009 | 7.8262 | 18.531 | 187.2 | 13.79 Output | 0.0057452 | 0.0059445 | 0.0064082 | 0.2 | 0.01 Modify | 0.017642 | 0.025302 | 0.035386 | 3.2 | 0.04 Other | | 3.242 | | | 5.71 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 1698 Dangerous builds = 1086 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7250 0 -76500.643 0 -76500.643 2.4692538e-05 152163.02 7254 0 -76500.643 0 -76500.643 0.00010891279 152163.02 Loop time of 0.0513937 on 32 procs for 4 steps with 8640 atoms 63.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6425909 -76500.6425909 -76500.6425909 Force two-norm initial, final = 9.43972e-05 6.01826e-05 Force max component initial, final = 2.1804e-05 1.45924e-05 Final line search alpha, max atom move = 1 1.45924e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023155 | 0.032191 | 0.035767 | 2.4 | 62.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002492 | 0.0057658 | 0.014122 | 5.3 | 11.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 2.0102e-05 | 3.4094e-05 | 0.1 | 0.04 Other | | 0.01342 | | | 26.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 21 -76500.6425908517 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 22*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-22y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76212.117 0 -76212.117 3952.3321 100 0 -76494.122 0 -76494.122 -4189.6672 200 0 -76499.465 0 -76499.465 -3893.8123 300 0 -76499.796 0 -76499.796 -2901.3375 400 0 -76500.071 0 -76500.071 -2077.0206 500 0 -76500.14 0 -76500.14 -1916.1218 600 0 -76500.255 0 -76500.255 -1371.6699 700 0 -76500.289 0 -76500.289 -1158.0989 800 0 -76500.379 0 -76500.379 -443.68656 900 0 -76500.436 0 -76500.436 633.73046 1000 0 -76500.437 0 -76500.437 755.66892 1100 0 -76500.437 0 -76500.437 762.73706 1190 0 -76500.437 0 -76500.437 758.56935 Loop time of 16.8806 on 32 procs for 1190 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76212.1167869 -76500.4373163 -76500.4373163 Force two-norm initial, final = 171.051 9.74372e-05 Force max component initial, final = 22.8541 1.17179e-05 Final line search alpha, max atom move = 1 1.17179e-05 Iterations, force evaluations = 1190 3933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9493 | 13.805 | 15.315 | 50.4 | 81.78 Neigh | 0.00083184 | 0.0018491 | 0.0023291 | 1.1 | 0.01 Comm | 1.1051 | 2.5185 | 5.9401 | 108.4 | 14.92 Output | 0.0010562 | 0.0010834 | 0.0012023 | 0.1 | 0.01 Modify | 0.0057461 | 0.0079843 | 0.010461 | 1.5 | 0.05 Other | | 0.5467 | | | 3.24 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047.1 ave 40180 max 17792 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089507 Ave neighs/atom = 126.1 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1190 0 -76500.437 0 -76500.437 758.56935 1191 0 -76500.437 0 -76500.437 758.56943 Loop time of 0.0266574 on 32 procs for 1 steps with 8640 atoms 56.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4373163 -76500.4373163 -76500.4373163 Force two-norm initial, final = 9.74372e-05 5.76651e-05 Force max component initial, final = 1.17179e-05 7.16261e-06 Final line search alpha, max atom move = 1 7.16261e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007992 | 0.011196 | 0.012496 | 1.5 | 42.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085592 | 0.0020339 | 0.005059 | 3.2 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.8471e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01342 | | | 50.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39753 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1191 0 -76500.437 0 -76500.437 758.56943 152119.73 1200 0 -76500.624 0 -76500.624 74.012734 152157.82 1300 0 -76500.625 0 -76500.625 -0.86609486 152162.16 1400 0 -76500.625 0 -76500.625 -1.2015767 152162.25 1500 0 -76500.625 0 -76500.625 -0.036767934 152162.3 1600 0 -76500.625 0 -76500.625 -1.7753883 152162.43 1700 0 -76500.625 0 -76500.625 0.02723524 152162.36 1800 0 -76500.625 0 -76500.625 0.019298078 152162.37 1900 0 -76500.625 0 -76500.625 0.019820738 152162.41 2000 0 -76500.625 0 -76500.625 -0.15519245 152162.47 2100 0 -76500.625 0 -76500.625 -0.017589074 152162.47 2200 0 -76500.625 0 -76500.625 0.0059388314 152162.48 2300 0 -76500.625 0 -76500.625 -0.022131481 152162.49 2400 0 -76500.625 0 -76500.625 0.023204509 152162.5 2500 0 -76500.625 0 -76500.625 -0.026367352 152162.51 2600 0 -76500.625 0 -76500.625 -0.18922578 152162.68 2700 0 -76500.625 0 -76500.625 -0.066078443 152162.77 2800 0 -76500.625 0 -76500.625 0.090613089 152162.77 2900 0 -76500.625 0 -76500.625 -0.016010148 152162.75 3000 0 -76500.625 0 -76500.625 -0.12347881 152162.67 3100 0 -76500.625 0 -76500.625 -0.0013250767 152162.5 3200 0 -76500.625 0 -76500.625 0.020503995 152162.45 3300 0 -76500.625 0 -76500.625 0.03312176 152162.42 3400 0 -76500.625 0 -76500.625 0.04188231 152162.4 3500 0 -76500.625 0 -76500.625 0.014546114 152162.4 3600 0 -76500.625 0 -76500.625 0.52682901 152162.43 3700 0 -76500.625 0 -76500.625 0.24095758 152162.5 3800 0 -76500.625 0 -76500.625 -0.044261975 152162.5 3900 0 -76500.625 0 -76500.625 0.15181031 152162.48 4000 0 -76500.625 0 -76500.625 0.025191408 152162.52 4100 0 -76500.625 0 -76500.625 0.030841021 152162.52 4200 0 -76500.625 0 -76500.625 0.016233488 152162.54 4300 0 -76500.625 0 -76500.625 0.063525779 152162.61 4400 0 -76500.625 0 -76500.625 0.036560379 152162.65 4500 0 -76500.625 0 -76500.625 -0.0048781757 152162.68 4600 0 -76500.625 0 -76500.625 -0.024821902 152162.67 4700 0 -76500.625 0 -76500.625 0.008040586 152162.64 4800 0 -76500.625 0 -76500.625 0.024186007 152162.64 4900 0 -76500.625 0 -76500.625 0.047960661 152162.63 5000 0 -76500.625 0 -76500.625 -0.09993744 152162.63 5100 0 -76500.625 0 -76500.625 -0.0096410727 152162.61 5200 0 -76500.625 0 -76500.625 -0.063884524 152162.61 5300 0 -76500.625 0 -76500.625 -0.0045567483 152162.6 5400 0 -76500.625 0 -76500.625 -0.057957354 152162.6 5500 0 -76500.625 0 -76500.625 -0.00043331202 152162.6 5600 0 -76500.625 0 -76500.625 -0.16787676 152162.55 5700 0 -76500.625 0 -76500.625 0.000999846 152162.48 5800 0 -76500.625 0 -76500.625 -0.011364466 152162.49 5900 0 -76500.625 0 -76500.625 0.041223497 152162.52 6000 0 -76500.625 0 -76500.625 -0.0036051594 152162.58 6100 0 -76500.625 0 -76500.625 0.0075672808 152162.58 6200 0 -76500.625 0 -76500.625 0.012085917 152162.58 6300 0 -76500.625 0 -76500.625 0.0020986866 152162.58 6400 0 -76500.625 0 -76500.625 -0.026492659 152162.59 6500 0 -76500.625 0 -76500.625 -0.028076813 152162.59 6600 0 -76500.625 0 -76500.625 -0.032169848 152162.58 6700 0 -76500.625 0 -76500.625 0.01324481 152162.58 6800 0 -76500.625 0 -76500.625 0.059862209 152162.58 6900 0 -76500.625 0 -76500.625 0.021259758 152162.58 7000 0 -76500.625 0 -76500.625 -0.067523061 152162.6 7100 0 -76500.625 0 -76500.625 0.019655526 152162.59 7200 0 -76500.625 0 -76500.625 -0.016314503 152162.6 7300 0 -76500.625 0 -76500.625 0.00077084834 152162.6 7400 0 -76500.625 0 -76500.625 0.016387809 152162.6 7500 0 -76500.625 0 -76500.625 0.047736695 152162.6 7600 0 -76500.625 0 -76500.625 0.010929833 152162.6 7700 0 -76500.625 0 -76500.625 -0.003208397 152162.6 7800 0 -76500.625 0 -76500.625 0.040162501 152162.6 7900 0 -76500.625 0 -76500.625 0.0022938683 152162.61 8000 0 -76500.625 0 -76500.625 0.017238138 152162.6 8100 0 -76500.625 0 -76500.625 -0.0014993934 152162.6 8200 0 -76500.625 0 -76500.625 -0.26354328 152162.61 8300 0 -76500.625 0 -76500.625 0.0037186462 152162.6 8400 0 -76500.625 0 -76500.625 0.0045405398 152162.6 8500 0 -76500.625 0 -76500.625 0.00028284765 152162.59 8600 0 -76500.625 0 -76500.625 0.033033825 152162.59 8700 0 -76500.625 0 -76500.625 0.0019081092 152162.58 8800 0 -76500.625 0 -76500.625 0.017031991 152162.58 8900 0 -76500.625 0 -76500.625 0.010598671 152162.58 9000 0 -76500.625 0 -76500.625 0.0038326188 152162.58 9100 0 -76500.625 0 -76500.625 -0.010996277 152162.58 9200 0 -76500.625 0 -76500.625 0.00080326161 152162.58 9300 0 -76500.625 0 -76500.625 0.005813031 152162.58 9400 0 -76500.625 0 -76500.625 0.018216372 152162.58 9422 0 -76500.625 0 -76500.625 -7.5089847e-05 152162.58 Loop time of 75.1814 on 32 procs for 8231 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4373163 -76500.6254783 -76500.6254783 Force two-norm initial, final = 334.087 8.8889e-05 Force max component initial, final = 318.107 3.10326e-05 Final line search alpha, max atom move = 1 3.10326e-05 Iterations, force evaluations = 8231 16462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.341 | 58.05 | 63.978 | 94.6 | 77.21 Neigh | 1.0277 | 2.2568 | 2.7053 | 37.6 | 3.00 Comm | 4.7115 | 10.511 | 25.24 | 222.5 | 13.98 Output | 0.0080826 | 0.008193 | 0.0088346 | 0.2 | 0.01 Modify | 0.024617 | 0.034676 | 0.050871 | 3.7 | 0.05 Other | | 4.321 | | | 5.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 1242 Dangerous builds = 739 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9422 0 -76500.625 0 -76500.625 -7.5089847e-05 152162.58 9431 0 -76500.625 0 -76500.625 0.0002293883 152162.58 Loop time of 0.0963778 on 32 procs for 9 steps with 8640 atoms 72.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6254783 -76500.6254783 -76500.6254783 Force two-norm initial, final = 8.8895e-05 7.70622e-05 Force max component initial, final = 3.10637e-05 2.44362e-05 Final line search alpha, max atom move = 1 2.44362e-05 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048427 | 0.067009 | 0.074666 | 3.5 | 69.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005126 | 0.012095 | 0.029234 | 7.6 | 12.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 4.0449e-05 | 5.9366e-05 | 0.1 | 0.04 Other | | 0.01723 | | | 17.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17925 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 22 -76500.6254782673 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 23*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-23y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76212.64 0 -76212.64 3945.8099 100 0 -76494.868 0 -76494.868 -4363.221 200 0 -76499.229 0 -76499.229 -4238.9882 300 0 -76499.932 0 -76499.932 -2600.9036 400 0 -76500.099 0 -76500.099 -2113.7169 500 0 -76500.246 0 -76500.246 -1474.8368 600 0 -76500.321 0 -76500.321 -1043.5401 700 0 -76500.333 0 -76500.333 -977.76265 800 0 -76500.421 0 -76500.421 -116.3036 900 0 -76500.426 0 -76500.426 -58.308107 1000 0 -76500.45 0 -76500.45 734.00973 1100 0 -76500.45 0 -76500.45 766.29088 1200 0 -76500.45 0 -76500.45 762.83202 1244 0 -76500.45 0 -76500.45 762.07909 Loop time of 19.5419 on 32 procs for 1244 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76212.6404315 -76500.4503193 -76500.4503193 Force two-norm initial, final = 170.841 9.80102e-05 Force max component initial, final = 22.8105 1.58734e-05 Final line search alpha, max atom move = 1 1.58734e-05 Iterations, force evaluations = 1244 4553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 15.961 | 17.709 | 54.5 | 81.67 Neigh | 0.00084686 | 0.0018549 | 0.002322 | 1.1 | 0.01 Comm | 1.2643 | 2.9086 | 6.9274 | 117.7 | 14.88 Output | 0.0011816 | 0.0012118 | 0.0013311 | 0.1 | 0.01 Modify | 0.0069227 | 0.0093668 | 0.012864 | 1.6 | 0.05 Other | | 0.6604 | | | 3.38 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047 ave 40180 max 17777 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089504 Ave neighs/atom = 126.1 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1244 0 -76500.45 0 -76500.45 762.07909 1245 0 -76500.45 0 -76500.45 762.0788 Loop time of 0.0252309 on 32 procs for 1 steps with 8640 atoms 56.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4503193 -76500.4503193 -76500.4503193 Force two-norm initial, final = 9.80102e-05 6.51406e-05 Force max component initial, final = 1.58734e-05 1.69619e-05 Final line search alpha, max atom move = 1 1.69619e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079262 | 0.011186 | 0.012514 | 1.5 | 44.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082302 | 0.0020411 | 0.0051491 | 3.2 | 8.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 6.3553e-06 | 1.0967e-05 | 0.1 | 0.03 Other | | 0.012 | | | 47.55 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.8 ave 39747 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090680 Ave neighs/atom = 126.236 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1245 0 -76500.45 0 -76500.45 762.0788 152119.73 1300 0 -76500.639 0 -76500.639 -0.44263134 152162.14 1400 0 -76500.639 0 -76500.639 0.50412143 152162.25 1500 0 -76500.64 0 -76500.64 -0.069480754 152162.28 1600 0 -76500.64 0 -76500.64 0.026605724 152162.34 1700 0 -76500.64 0 -76500.64 0.16246521 152162.41 1800 0 -76500.64 0 -76500.64 0.049053331 152162.43 1900 0 -76500.64 0 -76500.64 -1.0108187 152162.92 2000 0 -76500.64 0 -76500.64 -0.10489153 152163.07 2100 0 -76500.64 0 -76500.64 0.036184957 152163.02 2200 0 -76500.64 0 -76500.64 0.40964908 152162.98 2300 0 -76500.64 0 -76500.64 -0.049557165 152162.86 2400 0 -76500.64 0 -76500.64 -0.28812414 152162.86 2500 0 -76500.64 0 -76500.64 -0.059766065 152162.84 2600 0 -76500.64 0 -76500.64 0.42153894 152162.81 2700 0 -76500.64 0 -76500.64 0.48582764 152162.7 2800 0 -76500.64 0 -76500.64 0.29491898 152162.59 2900 0 -76500.64 0 -76500.64 0.22245806 152162.61 3000 0 -76500.64 0 -76500.64 0.29444661 152162.63 3100 0 -76500.64 0 -76500.64 0.034397942 152162.67 3200 0 -76500.64 0 -76500.64 0.025827267 152162.69 3300 0 -76500.64 0 -76500.64 -8.3551632e-06 152162.72 3400 0 -76500.64 0 -76500.64 0.039418426 152162.74 3500 0 -76500.64 0 -76500.64 1.5566108 152162.66 3600 0 -76500.64 0 -76500.64 0.036584379 152162.75 3700 0 -76500.64 0 -76500.64 -0.1629153 152162.78 3800 0 -76500.64 0 -76500.64 0.16173603 152162.79 3900 0 -76500.64 0 -76500.64 -0.034374945 152162.8 4000 0 -76500.64 0 -76500.64 -0.11014765 152162.82 4100 0 -76500.64 0 -76500.64 0.15888953 152162.84 4200 0 -76500.64 0 -76500.64 -0.11196728 152162.9 4300 0 -76500.64 0 -76500.64 -0.13454231 152162.94 4400 0 -76500.64 0 -76500.64 0.013798219 152162.94 4500 0 -76500.64 0 -76500.64 -0.009500283 152162.95 4600 0 -76500.64 0 -76500.64 -0.013983369 152162.96 4700 0 -76500.64 0 -76500.64 0.0034636466 152162.96 4800 0 -76500.64 0 -76500.64 -0.06946331 152162.97 4900 0 -76500.64 0 -76500.64 -0.0010272827 152162.96 5000 0 -76500.64 0 -76500.64 0.047801986 152162.96 5100 0 -76500.64 0 -76500.64 0.032534705 152162.95 5200 0 -76500.64 0 -76500.64 -0.017446957 152162.94 5300 0 -76500.64 0 -76500.64 0.048255415 152162.9 5400 0 -76500.64 0 -76500.64 -0.012287425 152162.89 5500 0 -76500.64 0 -76500.64 -0.043081317 152162.88 5600 0 -76500.64 0 -76500.64 -0.31557779 152162.9 5700 0 -76500.64 0 -76500.64 0.33286487 152162.86 5800 0 -76500.64 0 -76500.64 0.011112654 152162.86 5900 0 -76500.64 0 -76500.64 -0.010412193 152162.85 6000 0 -76500.64 0 -76500.64 -0.10350215 152162.84 6100 0 -76500.64 0 -76500.64 0.02956717 152162.82 6200 0 -76500.64 0 -76500.64 0.016003791 152162.79 6300 0 -76500.64 0 -76500.64 -0.0069832147 152162.78 6400 0 -76500.64 0 -76500.64 0.0067864649 152162.78 6500 0 -76500.64 0 -76500.64 0.021529627 152162.79 6600 0 -76500.64 0 -76500.64 0.028560162 152162.79 6700 0 -76500.64 0 -76500.64 0.010596652 152162.79 6800 0 -76500.64 0 -76500.64 -0.0045271606 152162.79 6900 0 -76500.64 0 -76500.64 -0.0071783372 152162.8 7000 0 -76500.64 0 -76500.64 -0.077425453 152162.82 7100 0 -76500.64 0 -76500.64 -0.2439443 152162.87 7200 0 -76500.64 0 -76500.64 0.03745954 152162.86 7300 0 -76500.64 0 -76500.64 0.004480807 152162.86 7400 0 -76500.64 0 -76500.64 0.0040433359 152162.85 7500 0 -76500.64 0 -76500.64 -0.020284806 152162.86 7600 0 -76500.64 0 -76500.64 -0.0011729241 152162.85 7700 0 -76500.64 0 -76500.64 -0.013824823 152162.83 7800 0 -76500.64 0 -76500.64 -0.069722868 152162.83 7900 0 -76500.64 0 -76500.64 0.0058067227 152162.83 8000 0 -76500.64 0 -76500.64 0.00062166386 152162.83 8100 0 -76500.64 0 -76500.64 0.0035506335 152162.83 8200 0 -76500.64 0 -76500.64 0.012397635 152162.83 8300 0 -76500.64 0 -76500.64 -0.0060114155 152162.83 8400 0 -76500.64 0 -76500.64 0.019820874 152162.83 8500 0 -76500.64 0 -76500.64 0.0087431323 152162.83 8600 0 -76500.64 0 -76500.64 -0.028927028 152162.83 8700 0 -76500.64 0 -76500.64 -0.010498367 152162.82 8800 0 -76500.64 0 -76500.64 -0.05344014 152162.82 8900 0 -76500.64 0 -76500.64 -0.0099950387 152162.81 9000 0 -76500.64 0 -76500.64 0.0048245638 152162.81 9100 0 -76500.64 0 -76500.64 0.021605912 152162.81 9200 0 -76500.64 0 -76500.64 0.012441541 152162.8 9300 0 -76500.64 0 -76500.64 -0.0056977885 152162.8 9400 0 -76500.64 0 -76500.64 -0.0012307804 152162.8 9500 0 -76500.64 0 -76500.64 0.011478128 152162.8 9600 0 -76500.64 0 -76500.64 0.0066070748 152162.8 9700 0 -76500.64 0 -76500.64 0.0092528296 152162.8 9800 0 -76500.64 0 -76500.64 0.0014851504 152162.81 9900 0 -76500.64 0 -76500.64 -0.00089635645 152162.81 10000 0 -76500.64 0 -76500.64 -0.0082466673 152162.82 10100 0 -76500.64 0 -76500.64 -0.0043098118 152162.82 10200 0 -76500.64 0 -76500.64 -0.003824712 152162.82 10300 0 -76500.64 0 -76500.64 -0.01215292 152162.82 10400 0 -76500.64 0 -76500.64 -0.01369878 152162.82 10500 0 -76500.64 0 -76500.64 -0.030906199 152162.83 10600 0 -76500.64 0 -76500.64 -0.0027438626 152162.84 10700 0 -76500.64 0 -76500.64 0.0017650902 152162.83 10800 0 -76500.64 0 -76500.64 0.0055401342 152162.83 10900 0 -76500.64 0 -76500.64 -0.030928925 152162.84 11000 0 -76500.64 0 -76500.64 0.02260864 152162.83 11100 0 -76500.64 0 -76500.64 -0.013790565 152162.83 11200 0 -76500.64 0 -76500.64 0.0016466398 152162.83 11300 0 -76500.64 0 -76500.64 0.001085319 152162.83 11400 0 -76500.64 0 -76500.64 -0.05876277 152162.83 11500 0 -76500.64 0 -76500.64 -0.020599259 152162.83 11600 0 -76500.64 0 -76500.64 -0.0032017554 152162.83 11700 0 -76500.64 0 -76500.64 0.00086875225 152162.83 11800 0 -76500.64 0 -76500.64 0.00045457484 152162.82 11900 0 -76500.64 0 -76500.64 0.0034013065 152162.82 12000 0 -76500.64 0 -76500.64 0.0033435083 152162.82 12100 0 -76500.64 0 -76500.64 0.0023956576 152162.82 12200 0 -76500.64 0 -76500.64 0.0030238113 152162.82 12300 0 -76500.64 0 -76500.64 0.0013976736 152162.82 12400 0 -76500.64 0 -76500.64 0.0057357369 152162.82 12500 0 -76500.64 0 -76500.64 0.0027208914 152162.82 12600 0 -76500.64 0 -76500.64 0.0022731538 152162.82 12700 0 -76500.64 0 -76500.64 0.0054682013 152162.82 12800 0 -76500.64 0 -76500.64 0.0021898609 152162.82 12900 0 -76500.64 0 -76500.64 0.0041259935 152162.82 13000 0 -76500.64 0 -76500.64 0.00090044847 152162.82 13100 0 -76500.64 0 -76500.64 0.0016085172 152162.82 13200 0 -76500.64 0 -76500.64 0.0023342746 152162.82 13300 0 -76500.64 0 -76500.64 0.00079235538 152162.82 13400 0 -76500.64 0 -76500.64 0.00084546369 152162.82 13500 0 -76500.64 0 -76500.64 0.0018055064 152162.82 13600 0 -76500.64 0 -76500.64 0.0043942524 152162.82 13700 0 -76500.64 0 -76500.64 0.0032685297 152162.82 13800 0 -76500.64 0 -76500.64 0.0016607535 152162.82 13900 0 -76500.64 0 -76500.64 0.0071375733 152162.82 14000 0 -76500.64 0 -76500.64 0.0032262556 152162.82 14100 0 -76500.64 0 -76500.64 0.008077588 152162.82 14200 0 -76500.64 0 -76500.64 0.0030911578 152162.83 14300 0 -76500.64 0 -76500.64 0.0089615055 152162.83 14400 0 -76500.64 0 -76500.64 0.00082236177 152162.83 14500 0 -76500.64 0 -76500.64 0.00077985517 152162.83 14600 0 -76500.64 0 -76500.64 0.0029921626 152162.83 14700 0 -76500.64 0 -76500.64 0.00099308741 152162.83 14800 0 -76500.64 0 -76500.64 0.0054653648 152162.83 14900 0 -76500.64 0 -76500.64 0.0037458463 152162.83 15000 0 -76500.64 0 -76500.64 0.0019363013 152162.83 15100 0 -76500.64 0 -76500.64 0.00085310773 152162.83 15200 0 -76500.64 0 -76500.64 0.0040829623 152162.83 15300 0 -76500.64 0 -76500.64 0.0028705812 152162.83 15400 0 -76500.64 0 -76500.64 0.0020950148 152162.83 15500 0 -76500.64 0 -76500.64 0.0010600265 152162.82 15600 0 -76500.64 0 -76500.64 0.000610407 152162.82 15700 0 -76500.64 0 -76500.64 0.002705569 152162.82 15800 0 -76500.64 0 -76500.64 0.0017800286 152162.82 15900 0 -76500.64 0 -76500.64 0.0013481311 152162.82 16000 0 -76500.64 0 -76500.64 0.00068564741 152162.82 16100 0 -76500.64 0 -76500.64 0.001846821 152162.82 16200 0 -76500.64 0 -76500.64 0.00044788126 152162.82 16300 0 -76500.64 0 -76500.64 0.0008975236 152162.82 16400 0 -76500.64 0 -76500.64 0.00075080064 152162.82 16500 0 -76500.64 0 -76500.64 0.0016635138 152162.82 16600 0 -76500.64 0 -76500.64 0.0023418197 152162.82 16700 0 -76500.64 0 -76500.64 0.0013077195 152162.82 16800 0 -76500.64 0 -76500.64 0.00092996953 152162.82 16900 0 -76500.64 0 -76500.64 0.00053308784 152162.82 17000 0 -76500.64 0 -76500.64 0.00068865507 152162.82 17100 0 -76500.64 0 -76500.64 0.0028938524 152162.82 17200 0 -76500.64 0 -76500.64 0.0033836014 152162.82 17300 0 -76500.64 0 -76500.64 0.00090022994 152162.82 17400 0 -76500.64 0 -76500.64 0.00029992092 152162.83 17500 0 -76500.64 0 -76500.64 0.0019914809 152162.82 17600 0 -76500.64 0 -76500.64 0.0019219418 152162.82 17700 0 -76500.64 0 -76500.64 0.00032046097 152162.82 17800 0 -76500.64 0 -76500.64 0.00097974457 152162.83 17900 0 -76500.64 0 -76500.64 0.00056124065 152162.83 18000 0 -76500.64 0 -76500.64 0.0011143561 152162.83 18100 0 -76500.64 0 -76500.64 0.0043193501 152162.82 18200 0 -76500.64 0 -76500.64 0.0020317537 152162.82 18300 0 -76500.64 0 -76500.64 0.0050859633 152162.82 18302 0 -76500.64 0 -76500.64 0.00013442895 152162.82 Loop time of 155.323 on 32 procs for 17057 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4503193 -76500.6399172 -76500.6399172 Force two-norm initial, final = 335.336 8.15968e-05 Force max component initial, final = 319.343 1.47895e-05 Final line search alpha, max atom move = 1 1.47895e-05 Iterations, force evaluations = 17057 34114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.756 | 120.44 | 132.88 | 136.9 | 77.54 Neigh | 2.0357 | 4.3819 | 5.2372 | 52.2 | 2.82 Comm | 9.68 | 21.762 | 52.565 | 320.8 | 14.01 Output | 0.01669 | 0.016916 | 0.018205 | 0.2 | 0.01 Modify | 0.050503 | 0.071703 | 0.099812 | 5.6 | 0.05 Other | | 8.649 | | | 5.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39755 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 2404 Dangerous builds = 1509 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18302 0 -76500.64 0 -76500.64 0.00013442895 152162.82 18306 0 -76500.64 0 -76500.64 -5.2190223e-05 152162.82 Loop time of 0.0535164 on 32 procs for 4 steps with 8640 atoms 65.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6399172 -76500.6399172 -76500.6399172 Force two-norm initial, final = 8.15964e-05 5.70007e-05 Force max component initial, final = 1.47811e-05 2.02631e-05 Final line search alpha, max atom move = 1 2.02631e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02318 | 0.032189 | 0.03585 | 2.4 | 60.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023994 | 0.005764 | 0.014228 | 5.4 | 10.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.8232e-05 | 2.718e-05 | 0.1 | 0.03 Other | | 0.01555 | | | 29.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39755 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 23 -76500.6399172231 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 24*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-24y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76216.911 0 -76216.911 3891.9668 100 0 -76495.354 0 -76495.354 -4433.9047 200 0 -76499.32 0 -76499.32 -4047.4154 300 0 -76499.74 0 -76499.74 -3168.4338 400 0 -76500.116 0 -76500.116 -2036.5538 500 0 -76500.249 0 -76500.249 -1322.1117 600 0 -76500.323 0 -76500.323 -1012.3596 700 0 -76500.384 0 -76500.384 -471.88843 800 0 -76500.384 0 -76500.384 -471.88843 900 0 -76500.384 0 -76500.384 -471.88843 1000 0 -76500.384 0 -76500.384 -471.88843 1100 0 -76500.384 0 -76500.384 -471.88843 1200 0 -76500.384 0 -76500.384 -471.88843 1300 0 -76500.384 0 -76500.384 -471.88843 1400 0 -76500.384 0 -76500.384 -471.88843 1500 0 -76500.384 0 -76500.384 -471.88843 1600 0 -76500.384 0 -76500.384 -471.88843 1700 0 -76500.384 0 -76500.384 -471.88843 1800 0 -76500.384 0 -76500.384 -471.88843 1900 0 -76500.384 0 -76500.384 -471.88843 2000 0 -76500.384 0 -76500.384 -471.88843 2100 0 -76500.384 0 -76500.384 -471.88843 2200 0 -76500.384 0 -76500.384 -471.88843 2300 0 -76500.384 0 -76500.384 -471.88843 2400 0 -76500.384 0 -76500.384 -471.88843 2500 0 -76500.384 0 -76500.384 -471.88843 2600 0 -76500.384 0 -76500.384 -471.88843 2700 0 -76500.384 0 -76500.384 -471.88843 2800 0 -76500.384 0 -76500.384 -471.88843 2900 0 -76500.384 0 -76500.384 -471.88843 3000 0 -76500.384 0 -76500.384 -471.88843 3100 0 -76500.384 0 -76500.384 -471.88843 3200 0 -76500.384 0 -76500.384 -471.88843 3300 0 -76500.384 0 -76500.384 -471.88843 3400 0 -76500.384 0 -76500.384 -471.88843 3500 0 -76500.384 0 -76500.384 -471.88843 3600 0 -76500.384 0 -76500.384 -471.88843 3700 0 -76500.384 0 -76500.384 -471.88843 3800 0 -76500.384 0 -76500.384 -471.88843 3900 0 -76500.384 0 -76500.384 -471.88843 4000 0 -76500.384 0 -76500.384 -471.88843 4100 0 -76500.384 0 -76500.384 -471.88843 4200 0 -76500.384 0 -76500.384 -471.88843 4300 0 -76500.384 0 -76500.384 -471.88843 4400 0 -76500.384 0 -76500.384 -471.88843 4500 0 -76500.384 0 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9300 0 -76500.384 0 -76500.384 -471.88843 9400 0 -76500.384 0 -76500.384 -471.88843 9500 0 -76500.384 0 -76500.384 -471.88843 9600 0 -76500.384 0 -76500.384 -471.88843 9700 0 -76500.384 0 -76500.384 -471.88843 9800 0 -76500.384 0 -76500.384 -471.88843 9900 0 -76500.384 0 -76500.384 -471.88843 10000 0 -76500.384 0 -76500.384 -471.88843 10100 0 -76500.384 0 -76500.384 -471.88843 10200 0 -76500.384 0 -76500.384 -471.88843 10300 0 -76500.384 0 -76500.384 -471.88843 10400 0 -76500.384 0 -76500.384 -471.88843 10500 0 -76500.384 0 -76500.384 -471.88843 10600 0 -76500.384 0 -76500.384 -471.88843 10700 0 -76500.384 0 -76500.384 -471.88843 10800 0 -76500.384 0 -76500.384 -471.88843 10900 0 -76500.384 0 -76500.384 -471.88843 11000 0 -76500.384 0 -76500.384 -471.88843 11100 0 -76500.384 0 -76500.384 -471.88843 11200 0 -76500.384 0 -76500.384 -471.88843 11300 0 -76500.384 0 -76500.384 -471.88843 11400 0 -76500.384 0 -76500.384 -471.88843 11500 0 -76500.384 0 -76500.384 -471.88843 11600 0 -76500.384 0 -76500.384 -471.88843 11700 0 -76500.384 0 -76500.384 -471.88843 11800 0 -76500.384 0 -76500.384 -471.88843 11900 0 -76500.384 0 -76500.384 -471.88843 12000 0 -76500.384 0 -76500.384 -471.88843 12100 0 -76500.384 0 -76500.384 -471.88843 12200 0 -76500.384 0 -76500.384 -471.88843 12300 0 -76500.384 0 -76500.384 -471.88843 12400 0 -76500.384 0 -76500.384 -471.88843 12500 0 -76500.384 0 -76500.384 -471.88843 12600 0 -76500.384 0 -76500.384 -471.88843 12700 0 -76500.384 0 -76500.384 -471.88843 12800 0 -76500.384 0 -76500.384 -471.88843 12900 0 -76500.384 0 -76500.384 -471.88843 13000 0 -76500.384 0 -76500.384 -471.88843 13100 0 -76500.384 0 -76500.384 -471.88843 13200 0 -76500.384 0 -76500.384 -471.88843 13300 0 -76500.384 0 -76500.384 -471.88843 13400 0 -76500.384 0 -76500.384 -471.88843 13500 0 -76500.384 0 -76500.384 -471.88843 13600 0 -76500.384 0 -76500.384 -471.88843 13700 0 -76500.384 0 -76500.384 -471.88843 13800 0 -76500.384 0 -76500.384 -471.88843 13900 0 -76500.384 0 -76500.384 -471.88843 14000 0 -76500.384 0 -76500.384 -471.88843 14100 0 -76500.384 0 -76500.384 -471.88843 14200 0 -76500.384 0 -76500.384 -471.88843 14300 0 -76500.384 0 -76500.384 -471.88843 14400 0 -76500.384 0 -76500.384 -471.88843 14500 0 -76500.384 0 -76500.384 -471.88843 14600 0 -76500.384 0 -76500.384 -471.88843 14620 0 -76500.384 0 -76500.384 -471.88843 Loop time of 425.966 on 32 procs for 14620 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76216.9105213 -76500.3839491 -76500.3839491 Force two-norm initial, final = 169.122 0.33449 Force max component initial, final = 22.4533 0.15662 Final line search alpha, max atom move = 0.00399056 0.000625 Iterations, force evaluations = 14620 100002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.03 | 350.54 | 389.49 | 255.5 | 82.29 Neigh | 0.00085092 | 0.0018558 | 0.0023289 | 1.1 | 0.00 Comm | 27.091 | 63.531 | 151.74 | 552.5 | 14.91 Output | 0.01432 | 0.01457 | 0.015781 | 0.2 | 0.00 Modify | 0.14555 | 0.21502 | 0.29964 | 9.8 | 0.05 Other | | 11.67 | | | 2.74 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34046.4 ave 40180 max 17777 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089486 Ave neighs/atom = 126.098 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 14620 0 -76500.384 0 -76500.384 -471.88843 14700 0 -76500.384 0 -76500.384 -471.88843 14800 0 -76500.384 0 -76500.384 -471.88843 14900 0 -76500.384 0 -76500.384 -471.88843 15000 0 -76500.384 0 -76500.384 -471.88843 15100 0 -76500.384 0 -76500.384 -471.88843 15200 0 -76500.384 0 -76500.384 -471.88843 15300 0 -76500.384 0 -76500.384 -471.88843 15400 0 -76500.384 0 -76500.384 -471.88843 15500 0 -76500.384 0 -76500.384 -471.88843 15600 0 -76500.384 0 -76500.384 -471.88843 15700 0 -76500.384 0 -76500.384 -471.88843 15800 0 -76500.384 0 -76500.384 -471.88843 15900 0 -76500.384 0 -76500.384 -471.88843 16000 0 -76500.384 0 -76500.384 -471.88843 16100 0 -76500.384 0 -76500.384 -471.88843 16200 0 -76500.384 0 -76500.384 -471.88843 16300 0 -76500.384 0 -76500.384 -471.88843 16400 0 -76500.384 0 -76500.384 -471.88843 16500 0 -76500.384 0 -76500.384 -471.88843 16600 0 -76500.384 0 -76500.384 -471.88843 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-471.88843 26000 0 -76500.384 0 -76500.384 -471.88843 26100 0 -76500.384 0 -76500.384 -471.88843 26200 0 -76500.384 0 -76500.384 -471.88843 26300 0 -76500.384 0 -76500.384 -471.88843 26400 0 -76500.384 0 -76500.384 -471.88843 26500 0 -76500.384 0 -76500.384 -471.88843 26600 0 -76500.384 0 -76500.384 -471.88843 26700 0 -76500.384 0 -76500.384 -471.88843 26800 0 -76500.384 0 -76500.384 -471.88843 26900 0 -76500.384 0 -76500.384 -471.88843 27000 0 -76500.384 0 -76500.384 -471.88843 27100 0 -76500.384 0 -76500.384 -471.88843 27200 0 -76500.384 0 -76500.384 -471.88843 27300 0 -76500.384 0 -76500.384 -471.88843 27400 0 -76500.384 0 -76500.384 -471.88843 27500 0 -76500.384 0 -76500.384 -471.88843 27600 0 -76500.384 0 -76500.384 -471.88843 27700 0 -76500.384 0 -76500.384 -471.88843 27800 0 -76500.384 0 -76500.384 -471.88843 27900 0 -76500.384 0 -76500.384 -471.88843 28000 0 -76500.384 0 -76500.384 -471.88843 28100 0 -76500.384 0 -76500.384 -471.88843 28200 0 -76500.384 0 -76500.384 -471.88843 28300 0 -76500.384 0 -76500.384 -471.88843 28400 0 -76500.384 0 -76500.384 -471.88843 28500 0 -76500.384 0 -76500.384 -471.88843 28600 0 -76500.384 0 -76500.384 -471.88843 28700 0 -76500.384 0 -76500.384 -471.88843 28800 0 -76500.384 0 -76500.384 -471.88843 28900 0 -76500.384 0 -76500.384 -471.88843 28906 0 -76500.384 0 -76500.384 -471.88843 Loop time of 425.175 on 32 procs for 14286 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76500.3839491 -76500.3839491 -76500.3839491 Force two-norm initial, final = 0.33449 0.33449 Force max component initial, final = 0.15662 0.15662 Final line search alpha, max atom move = 0.00399056 0.000625 Iterations, force evaluations = 14286 100002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.95 | 348.77 | 389.01 | 250.9 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.245 | 63.762 | 150.5 | 532.4 | 15.00 Output | 0.022539 | 0.023708 | 0.024746 | 0.2 | 0.01 Modify | 0.14452 | 0.2016 | 0.27203 | 7.8 | 0.05 Other | | 12.42 | | | 2.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2585.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.3 ave 39731 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090537 Ave neighs/atom = 126.22 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28906 0 -76500.384 0 -76500.384 -471.88843 152119.73 29000 0 -76500.624 0 -76500.624 17.718161 152091.54 29100 0 -76500.628 0 -76500.628 -24.683515 152092.54 29200 0 -76500.63 0 -76500.63 5.9578869 152090.1 29300 0 -76500.631 0 -76500.631 20.043855 152088.5 29400 0 -76500.634 0 -76500.634 2.468689 152087.51 29500 0 -76500.634 0 -76500.634 -5.2051396 152087.77 29600 0 -76500.636 0 -76500.636 -1.7552735 152086.01 29700 0 -76500.636 0 -76500.636 -1.9563901 152085.77 29800 0 -76500.636 0 -76500.636 -0.31205531 152085.51 29900 0 -76500.638 0 -76500.638 -0.099582123 152079.89 30000 0 -76500.638 0 -76500.638 -0.051302387 152079.97 30100 0 -76500.638 0 -76500.638 25.11554 152078.72 30200 0 -76500.638 0 -76500.638 -2.4261321 152080.19 30300 0 -76500.638 0 -76500.638 -0.3358845 152080.12 30400 0 -76500.638 0 -76500.638 1.2214889 152080.08 30500 0 -76500.638 0 -76500.638 -0.31247171 152080.19 30600 0 -76500.639 0 -76500.639 0.15692364 152080.39 30700 0 -76500.639 0 -76500.639 -0.18982565 152080.47 30800 0 -76500.639 0 -76500.639 -0.037308995 152080.54 30900 0 -76500.639 0 -76500.639 0.18631911 152081.14 31000 0 -76500.639 0 -76500.639 -0.34173619 152081.16 31100 0 -76500.639 0 -76500.639 -0.019101034 152081.14 31200 0 -76500.639 0 -76500.639 0.41121448 152081.12 31300 0 -76500.639 0 -76500.639 0.1272783 152081.08 31400 0 -76500.639 0 -76500.639 -0.057602881 152081.1 31500 0 -76500.639 0 -76500.639 0.29527952 152081.08 31600 0 -76500.64 0 -76500.64 -0.74250823 152081.24 31700 0 -76500.64 0 -76500.64 -0.15117066 152081.16 31800 0 -76500.64 0 -76500.64 0.1031215 152081.14 31900 0 -76500.64 0 -76500.64 -0.47905378 152081.16 32000 0 -76500.64 0 -76500.64 0.66124757 152081.13 32100 0 -76500.64 0 -76500.64 -1.997724 152081.27 32200 0 -76500.64 0 -76500.64 0.1257425 152081.14 32300 0 -76500.64 0 -76500.64 -3.0906515 152081.34 32400 0 -76500.64 0 -76500.64 -0.83524482 152081.19 32500 0 -76500.64 0 -76500.64 -0.47519964 152081.19 32600 0 -76500.64 0 -76500.64 -0.073829374 152081.17 32700 0 -76500.64 0 -76500.64 1.9302336 152081.07 32800 0 -76500.64 0 -76500.64 -1.0650447 152081.23 32900 0 -76500.64 0 -76500.64 -0.0036161478 152081.17 33000 0 -76500.64 0 -76500.64 -0.066188159 152081.17 33100 0 -76500.64 0 -76500.64 -0.4203967 152081.18 33200 0 -76500.64 0 -76500.64 0.012574026 152081.16 33300 0 -76500.64 0 -76500.64 -0.011428788 152081.16 33400 0 -76500.64 0 -76500.64 -4.9011673 152081.43 33500 0 -76500.64 0 -76500.64 -0.57837728 152081.19 33600 0 -76500.64 0 -76500.64 0.035776193 152081.16 33700 0 -76500.64 0 -76500.64 0.39202362 152081.14 33800 0 -76500.64 0 -76500.64 -0.083017523 152081.17 33900 0 -76500.64 0 -76500.64 -0.019133133 152081.17 34000 0 -76500.64 0 -76500.64 -0.10266547 152081.17 34100 0 -76500.64 0 -76500.64 -0.0040806358 152081.16 34200 0 -76500.64 0 -76500.64 -0.026698843 152081.18 34300 0 -76500.64 0 -76500.64 0.12958931 152081.15 34400 0 -76500.64 0 -76500.64 0.5427648 152081.13 34500 0 -76500.64 0 -76500.64 -0.065331087 152081.16 34600 0 -76500.64 0 -76500.64 0.5294172 152081.13 34700 0 -76500.64 0 -76500.64 0.083017747 152081.15 34800 0 -76500.64 0 -76500.64 0.026654984 152081.15 34900 0 -76500.64 0 -76500.64 0.12832505 152081.15 35000 0 -76500.64 0 -76500.64 0.027689622 152081.15 35100 0 -76500.64 0 -76500.64 -0.37159271 152081.18 35200 0 -76500.64 0 -76500.64 -0.165408 152081.16 35300 0 -76500.64 0 -76500.64 1.2976028 152081.07 35400 0 -76500.64 0 -76500.64 0.076780833 152081.13 35500 0 -76500.64 0 -76500.64 0.19975914 152081.15 35600 0 -76500.64 0 -76500.64 -1.5893146 152081.25 35700 0 -76500.64 0 -76500.64 -0.017465799 152081.15 35800 0 -76500.64 0 -76500.64 0.0063011319 152081.15 35900 0 -76500.64 0 -76500.64 0.046990852 152081.15 36000 0 -76500.64 0 -76500.64 -0.45644767 152081.18 36100 0 -76500.64 0 -76500.64 -0.64688629 152081.19 36200 0 -76500.64 0 -76500.64 0.050516537 152081.15 36300 0 -76500.64 0 -76500.64 -0.36946173 152081.17 36400 0 -76500.641 0 -76500.641 0.26602826 152081.14 36500 0 -76500.641 0 -76500.641 -0.040159468 152081.16 36600 0 -76500.641 0 -76500.641 -0.098458794 152081.16 36700 0 -76500.641 0 -76500.641 -0.075802588 152081.16 36800 0 -76500.641 0 -76500.641 -0.10197123 152081.16 36900 0 -76500.641 0 -76500.641 0.046136896 152081.14 37000 0 -76500.641 0 -76500.641 -0.028452692 152081.15 37100 0 -76500.641 0 -76500.641 -0.26655652 152081.16 37200 0 -76500.641 0 -76500.641 -0.19371274 152081.14 37300 0 -76500.641 0 -76500.641 -0.13877528 152081.16 37400 0 -76500.641 0 -76500.641 -0.019413647 152081.15 37500 0 -76500.641 0 -76500.641 0.094670554 152081.14 37600 0 -76500.641 0 -76500.641 -0.044957221 152081.15 37700 0 -76500.641 0 -76500.641 -0.079827665 152081.15 37800 0 -76500.641 0 -76500.641 0.1512272 152081.14 37900 0 -76500.641 0 -76500.641 0.0016706193 152081.15 38000 0 -76500.641 0 -76500.641 0.32923669 152081.13 38100 0 -76500.641 0 -76500.641 -0.086998602 152081.15 38200 0 -76500.641 0 -76500.641 0.02458965 152081.15 38300 0 -76500.641 0 -76500.641 -0.020768156 152081.15 38400 0 -76500.641 0 -76500.641 0.12462501 152081.14 38500 0 -76500.641 0 -76500.641 -0.035642982 152081.15 38600 0 -76500.641 0 -76500.641 -0.35321068 152081.17 38700 0 -76500.641 0 -76500.641 0.38326593 152081.12 38795 0 -76500.641 0 -76500.641 -0.25298389 152081.16 Loop time of 156.967 on 32 procs for 9889 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.3839491 -76500.64058 -76500.64058 Force two-norm initial, final = 366.445 0.0629484 Force max component initial, final = 247.457 0.0547117 Final line search alpha, max atom move = 1.51253e-05 8.27534e-07 Iterations, force evaluations = 9889 31095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.918 | 111.73 | 121.95 | 102.4 | 71.18 Neigh | 7.404 | 15.974 | 18.768 | 99.6 | 10.18 Comm | 10.12 | 21.425 | 49.399 | 292.9 | 13.65 Output | 0.0096438 | 0.0098227 | 0.010798 | 0.2 | 0.01 Modify | 0.04652 | 0.063186 | 0.083497 | 4.0 | 0.04 Other | | 7.767 | | | 4.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2585.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.2 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090599 Ave neighs/atom = 126.227 Neighbor list builds = 8743 Dangerous builds = 6680 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38795 0 -76500.641 0 -76500.641 -0.25298389 152081.16 38800 0 -76500.641 0 -76500.641 0.14869916 152081.14 38900 0 -76500.641 0 -76500.641 0.062127954 152081.15 39000 0 -76500.641 0 -76500.641 -0.012225776 152081.15 39100 0 -76500.641 0 -76500.641 -0.00095448369 152081.15 39200 0 -76500.641 0 -76500.641 -0.089662214 152081.16 39300 0 -76500.641 0 -76500.641 -0.12495466 152081.16 39400 0 -76500.641 0 -76500.641 -0.0094421081 152081.15 39500 0 -76500.641 0 -76500.641 0.0018658555 152081.15 39600 0 -76500.641 0 -76500.641 -0.05092473 152081.15 39700 0 -76500.641 0 -76500.641 -0.43763248 152081.17 39800 0 -76500.641 0 -76500.641 0.006326434 152081.15 39900 0 -76500.641 0 -76500.641 -0.071824383 152081.15 40000 0 -76500.641 0 -76500.641 0.11956141 152081.14 40100 0 -76500.641 0 -76500.641 0.0039617272 152081.15 40200 0 -76500.641 0 -76500.641 -0.028350089 152081.15 40300 0 -76500.641 0 -76500.641 -0.0082092415 152081.15 40381 0 -76500.641 0 -76500.641 0.009057162 152081.15 Loop time of 23.7709 on 32 procs for 1586 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.64058 -76500.6406306 -76500.6406306 Force two-norm initial, final = 0.0629332 0.0164286 Force max component initial, final = 0.0546805 0.0123873 Final line search alpha, max atom move = 8.11902e-05 1.00573e-06 Iterations, force evaluations = 1586 4864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 17.357 | 19.026 | 43.8 | 73.02 Neigh | 0.89232 | 1.9253 | 2.2629 | 34.6 | 8.10 Comm | 1.5098 | 3.2705 | 7.6007 | 116.5 | 13.76 Output | 0.0015373 | 0.0015869 | 0.0017133 | 0.1 | 0.01 Modify | 0.0070601 | 0.010389 | 0.01599 | 2.3 | 0.04 Other | | 1.206 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.2 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090599 Ave neighs/atom = 126.227 Neighbor list builds = 1054 Dangerous builds = 746 print "GAMMA: $a $b ${ener}" GAMMA: 3 24 -76500.6406305942 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 25*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-25y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76224.613 0 -76224.613 3856.5821 100 0 -76495.096 0 -76495.096 -4439.8084 200 0 -76499.566 0 -76499.566 -3381.8252 300 0 -76499.843 0 -76499.843 -2690.3597 400 0 -76500.098 0 -76500.098 -1742.6871 500 0 -76500.244 0 -76500.244 -1243.0933 600 0 -76500.331 0 -76500.331 -541.08692 700 0 -76500.346 0 -76500.346 -501.51937 800 0 -76500.402 0 -76500.402 482.33784 900 0 -76500.405 0 -76500.405 510.57834 1000 0 -76500.406 0 -76500.406 531.92504 1100 0 -76500.407 0 -76500.407 574.9985 1200 0 -76500.407 0 -76500.407 579.56519 1300 0 -76500.407 0 -76500.407 637.36327 1400 0 -76500.408 0 -76500.408 741.49446 1500 0 -76500.408 0 -76500.408 769.63802 1600 0 -76500.408 0 -76500.408 769.75515 1700 0 -76500.408 0 -76500.408 771.17893 1800 0 -76500.408 0 -76500.408 771.46881 1900 0 -76500.408 0 -76500.408 771.71906 2000 0 -76500.408 0 -76500.408 771.80835 2100 0 -76500.408 0 -76500.408 771.85726 2200 0 -76500.408 0 -76500.408 771.94127 2300 0 -76500.408 0 -76500.408 772.16488 2400 0 -76500.408 0 -76500.408 772.46795 2500 0 -76500.408 0 -76500.408 772.56358 2600 0 -76500.408 0 -76500.408 772.63216 2700 0 -76500.408 0 -76500.408 772.65768 2800 0 -76500.408 0 -76500.408 772.68333 2900 0 -76500.408 0 -76500.408 772.72153 3000 0 -76500.408 0 -76500.408 772.75321 3100 0 -76500.408 0 -76500.408 772.79869 3200 0 -76500.408 0 -76500.408 772.80235 3300 0 -76500.408 0 -76500.408 772.8487 3400 0 -76500.408 0 -76500.408 772.83747 3500 0 -76500.408 0 -76500.408 772.84536 3523 0 -76500.408 0 -76500.408 772.84024 Loop time of 64.445 on 32 procs for 3523 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76224.6132013 -76500.4080906 -76500.4080906 Force two-norm initial, final = 165.964 9.0217e-05 Force max component initial, final = 21.7854 2.61064e-05 Final line search alpha, max atom move = 1 2.61064e-05 Iterations, force evaluations = 3523 14924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 52.649 | 58.749 | 98.8 | 81.70 Neigh | 0.0017049 | 0.0036959 | 0.004528 | 1.5 | 0.01 Comm | 4.1393 | 9.593 | 22.917 | 208.1 | 14.89 Output | 0.0034716 | 0.0035383 | 0.0038002 | 0.1 | 0.01 Modify | 0.02215 | 0.030122 | 0.040099 | 2.8 | 0.05 Other | | 2.166 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2606.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.5 ave 39684 max 17776 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090224 Ave neighs/atom = 126.183 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3523 0 -76500.408 0 -76500.408 772.84024 3525 0 -76500.408 0 -76500.408 772.84023 Loop time of 0.0345426 on 32 procs for 2 steps with 8640 atoms 58.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4080906 -76500.4080906 -76500.4080906 Force two-norm initial, final = 9.0217e-05 6.32669e-05 Force max component initial, final = 2.61064e-05 1.11029e-05 Final line search alpha, max atom move = 1 1.11029e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013014 | 0.018187 | 0.020238 | 1.9 | 52.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013778 | 0.003287 | 0.0081604 | 4.1 | 9.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 1.1079e-05 | 1.6928e-05 | 0.1 | 0.03 Other | | 0.01306 | | | 37.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39745 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3525 0 -76500.408 0 -76500.408 772.84023 152119.73 3600 0 -76500.602 0 -76500.602 -1.6419296 152162.88 3700 0 -76500.602 0 -76500.602 0.094554285 152162.87 3800 0 -76500.602 0 -76500.602 -0.24240011 152162.91 3900 0 -76500.602 0 -76500.602 -0.6210145 152162.92 4000 0 -76500.603 0 -76500.603 0.034397242 152162.89 4100 0 -76500.603 0 -76500.603 -1.4877582 152162.99 4200 0 -76500.603 0 -76500.603 10.460297 152162.38 4300 0 -76500.603 0 -76500.603 -0.094919174 152162.98 4400 0 -76500.603 0 -76500.603 1.6027977 152162.89 4500 0 -76500.603 0 -76500.603 -0.19317963 152163.11 4600 0 -76500.603 0 -76500.603 1.5584797 152163.01 4700 0 -76500.603 0 -76500.603 0.0018383776 152163.12 4800 0 -76500.603 0 -76500.603 0.49917068 152163.11 4900 0 -76500.603 0 -76500.603 0.10667337 152163.11 5000 0 -76500.603 0 -76500.603 0.076209863 152163.33 5100 0 -76500.603 0 -76500.603 0.70732835 152163.3 5200 0 -76500.603 0 -76500.603 -0.74608617 152163.4 5300 0 -76500.603 0 -76500.603 0.020176271 152163.37 5400 0 -76500.603 0 -76500.603 0.12482384 152163.36 5500 0 -76500.603 0 -76500.603 0.07440607 152163.36 5600 0 -76500.603 0 -76500.603 0.07317524 152163.42 5700 0 -76500.603 0 -76500.603 -0.001498346 152163.43 5800 0 -76500.603 0 -76500.603 0.10307081 152163.43 5900 0 -76500.603 0 -76500.603 -0.1211013 152163.47 6000 0 -76500.603 0 -76500.603 -0.095674204 152163.47 6100 0 -76500.603 0 -76500.603 -0.006871962 152163.44 6200 0 -76500.603 0 -76500.603 -0.4572255 152163.46 6300 0 -76500.603 0 -76500.603 0.031924927 152163.43 6400 0 -76500.603 0 -76500.603 -0.055544848 152163.43 6500 0 -76500.603 0 -76500.603 0.05024049 152163.43 6600 0 -76500.603 0 -76500.603 0.38160721 152163.41 6700 0 -76500.603 0 -76500.603 0.034189701 152163.44 6800 0 -76500.603 0 -76500.603 -0.021638974 152163.44 6900 0 -76500.603 0 -76500.603 -0.048223341 152163.44 7000 0 -76500.603 0 -76500.603 0.092109696 152163.43 7100 0 -76500.603 0 -76500.603 0.0061242568 152163.44 7200 0 -76500.603 0 -76500.603 1.2427634 152163.42 7300 0 -76500.603 0 -76500.603 -0.057651106 152163.45 7400 0 -76500.603 0 -76500.603 -0.10611315 152163.45 7500 0 -76500.603 0 -76500.603 -0.012049422 152163.45 7600 0 -76500.603 0 -76500.603 0.47795684 152163.43 7700 0 -76500.603 0 -76500.603 0.002218162 152163.45 7800 0 -76500.603 0 -76500.603 0.0037910455 152163.45 7900 0 -76500.603 0 -76500.603 -0.001743369 152163.45 8000 0 -76500.603 0 -76500.603 -0.15222071 152163.46 8100 0 -76500.603 0 -76500.603 0.045623238 152163.45 8200 0 -76500.603 0 -76500.603 -0.014072877 152163.45 8300 0 -76500.603 0 -76500.603 0.25772587 152163.43 8400 0 -76500.603 0 -76500.603 -0.0084625135 152163.45 8500 0 -76500.603 0 -76500.603 -0.10461492 152163.46 8600 0 -76500.603 0 -76500.603 0.053571007 152163.45 8700 0 -76500.603 0 -76500.603 0.0093536243 152163.45 8800 0 -76500.603 0 -76500.603 -0.91064438 152163.5 8900 0 -76500.603 0 -76500.603 -0.011245639 152163.45 9000 0 -76500.603 0 -76500.603 0.041702041 152163.45 9100 0 -76500.603 0 -76500.603 0.011604304 152163.45 9200 0 -76500.603 0 -76500.603 -0.50595321 152163.48 9300 0 -76500.603 0 -76500.603 -0.023942687 152163.45 9400 0 -76500.603 0 -76500.603 -0.14762777 152163.46 9500 0 -76500.603 0 -76500.603 -0.013889102 152163.45 9600 0 -76500.603 0 -76500.603 0.1195899 152163.45 9700 0 -76500.603 0 -76500.603 -0.1620823 152163.46 9800 0 -76500.603 0 -76500.603 0.40117593 152163.44 9900 0 -76500.603 0 -76500.603 -0.0037671474 152163.46 10000 0 -76500.603 0 -76500.603 0.59914713 152163.42 10100 0 -76500.603 0 -76500.603 -0.067525947 152163.46 10200 0 -76500.603 0 -76500.603 0.024363013 152163.46 10300 0 -76500.603 0 -76500.603 -0.30436182 152163.47 10400 0 -76500.603 0 -76500.603 -0.094400863 152163.46 10500 0 -76500.603 0 -76500.603 0.0039889336 152163.46 10600 0 -76500.603 0 -76500.603 -0.028628489 152163.46 10700 0 -76500.603 0 -76500.603 -0.017815201 152163.46 10800 0 -76500.603 0 -76500.603 0.062639295 152163.45 10900 0 -76500.603 0 -76500.603 0.26776371 152163.44 11000 0 -76500.603 0 -76500.603 -0.11181838 152163.47 11100 0 -76500.603 0 -76500.603 -0.0012528411 152163.46 11200 0 -76500.603 0 -76500.603 -0.01163182 152163.46 11300 0 -76500.603 0 -76500.603 -0.005820223 152163.46 11400 0 -76500.603 0 -76500.603 0.014423868 152163.46 11500 0 -76500.603 0 -76500.603 0.0046472905 152163.46 11600 0 -76500.603 0 -76500.603 -0.01616498 152163.46 11700 0 -76500.603 0 -76500.603 0.053933803 152163.46 11800 0 -76500.603 0 -76500.603 0.012201402 152163.46 11900 0 -76500.603 0 -76500.603 0.016782562 152163.46 12000 0 -76500.603 0 -76500.603 -0.020265547 152163.46 12100 0 -76500.603 0 -76500.603 0.071609273 152163.46 12200 0 -76500.603 0 -76500.603 0.091020304 152163.47 12300 0 -76500.603 0 -76500.603 0.0064281748 152163.47 12400 0 -76500.603 0 -76500.603 -0.1299869 152163.48 12494 0 -76500.603 0 -76500.603 -0.0015093364 152163.47 Loop time of 140.187 on 32 procs for 8969 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4080906 -76500.6030296 -76500.6030296 Force two-norm initial, final = 339.876 0.00254039 Force max component initial, final = 323.709 0.00181918 Final line search alpha, max atom move = 0.00195312 3.55308e-06 Iterations, force evaluations = 8969 28399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.579 | 101.77 | 111.1 | 103.7 | 72.60 Neigh | 5.7189 | 12.342 | 14.498 | 87.6 | 8.80 Comm | 9.021 | 19.11 | 44.793 | 285.8 | 13.63 Output | 0.008719 | 0.0088679 | 0.0095773 | 0.2 | 0.01 Modify | 0.04309 | 0.060429 | 0.093349 | 5.2 | 0.04 Other | | 6.892 | | | 4.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.3 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090537 Ave neighs/atom = 126.22 Neighbor list builds = 6756 Dangerous builds = 4903 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12494 0 -76500.603 0 -76500.603 -0.0015093364 152163.47 12500 0 -76500.603 0 -76500.603 -0.00085247536 152163.47 12507 0 -76500.603 0 -76500.603 -0.042320876 152163.47 Loop time of 0.174641 on 32 procs for 13 steps with 8640 atoms 77.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.6030296 -76500.6030296 -76500.6030296 Force two-norm initial, final = 0.00254145 0.0127776 Force max component initial, final = 0.00182103 0.0101511 Final line search alpha, max atom move = 0.000114113 1.15838e-06 Iterations, force evaluations = 13 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094256 | 0.13064 | 0.14513 | 4.9 | 74.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099289 | 0.023198 | 0.056957 | 10.8 | 13.28 Output | 9.799e-05 | 0.00010842 | 0.00011706 | 0.1 | 0.06 Modify | 5.3167e-05 | 8.259e-05 | 0.00014353 | 0.2 | 0.05 Other | | 0.02061 | | | 11.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.3 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090537 Ave neighs/atom = 126.22 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 25 -76500.6030295851 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 26*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-26y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76235.167 0 -76235.167 3800.1975 100 0 -76493.989 0 -76493.989 -4107.939 200 0 -76498.961 0 -76498.961 -4057.8051 300 0 -76499.811 0 -76499.811 -2423.7766 400 0 -76500.069 0 -76500.069 -1625.2188 500 0 -76500.166 0 -76500.166 -1156.5905 600 0 -76500.244 0 -76500.244 -629.63647 700 0 -76500.257 0 -76500.257 -570.48717 800 0 -76500.326 0 -76500.326 807.71452 873 0 -76500.327 0 -76500.327 803.49897 Loop time of 12.8273 on 32 procs for 873 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76235.167293 -76500.3268093 -76500.3268093 Force two-norm initial, final = 161.226 0.00873141 Force max component initial, final = 20.8918 0.002641 Final line search alpha, max atom move = 0.03125 8.25313e-05 Iterations, force evaluations = 873 2935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4233 | 10.347 | 11.542 | 44.3 | 80.67 Neigh | 0.0017059 | 0.003695 | 0.0045102 | 1.5 | 0.03 Comm | 0.91308 | 1.9383 | 4.4547 | 89.4 | 15.11 Output | 0.00077105 | 0.00079951 | 0.00084686 | 0.1 | 0.01 Modify | 0.0043232 | 0.0058041 | 0.0076878 | 1.1 | 0.05 Other | | 0.5313 | | | 4.14 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2597.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34062 ave 39727 max 17776 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089984 Ave neighs/atom = 126.156 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 873 0 -76500.327 0 -76500.327 803.49897 900 0 -76500.327 0 -76500.327 802.11815 1000 0 -76500.327 0 -76500.327 775.17698 1100 0 -76500.327 0 -76500.327 774.17327 1200 0 -76500.327 0 -76500.327 774.0983 1251 0 -76500.327 0 -76500.327 774.06446 Loop time of 3.49597 on 32 procs for 378 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3268093 -76500.3269559 -76500.3269559 Force two-norm initial, final = 0.00873141 9.7016e-05 Force max component initial, final = 0.002641 1.21204e-05 Final line search alpha, max atom move = 1 1.21204e-05 Iterations, force evaluations = 378 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.046 | 2.8282 | 3.1458 | 22.6 | 80.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21814 | 0.50506 | 1.226 | 49.3 | 14.45 Output | 0.0003674 | 0.00038178 | 0.00040293 | 0.0 | 0.01 Modify | 0.0011723 | 0.0017012 | 0.0023603 | 0.8 | 0.05 Other | | 0.1607 | | | 4.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39731 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1251 0 -76500.327 0 -76500.327 774.06446 152119.73 1300 0 -76500.523 0 -76500.523 -6.6312695 152163.19 1400 0 -76500.523 0 -76500.523 -0.88014013 152162.95 1500 0 -76500.524 0 -76500.524 1.991273 152162.86 1600 0 -76500.524 0 -76500.524 -0.34410207 152163.04 1700 0 -76500.524 0 -76500.524 0.75403652 152163.25 1800 0 -76500.524 0 -76500.524 -0.19789687 152163.35 1900 0 -76500.524 0 -76500.524 -0.22516008 152163.5 2000 0 -76500.524 0 -76500.524 -0.41755951 152163.53 2100 0 -76500.524 0 -76500.524 0.48141251 152163.58 2200 0 -76500.524 0 -76500.524 -0.2729082 152163.61 2300 0 -76500.524 0 -76500.524 0.10976521 152163.59 2400 0 -76500.524 0 -76500.524 0.21861158 152163.59 2500 0 -76500.524 0 -76500.524 -1.7731044 152163.72 2600 0 -76500.524 0 -76500.524 0.064912097 152163.55 2700 0 -76500.524 0 -76500.524 0.0691856 152163.52 2800 0 -76500.524 0 -76500.524 -0.314249 152163.6 2900 0 -76500.524 0 -76500.524 0.0024269501 152163.53 3000 0 -76500.524 0 -76500.524 0.15556692 152163.52 3100 0 -76500.524 0 -76500.524 -0.021709184 152163.56 3200 0 -76500.524 0 -76500.524 -0.090701264 152163.58 3300 0 -76500.524 0 -76500.524 -0.0062717245 152163.55 3400 0 -76500.524 0 -76500.524 -0.17501467 152163.55 3500 0 -76500.524 0 -76500.524 0.026133265 152163.57 3600 0 -76500.524 0 -76500.524 0.01282571 152163.55 3700 0 -76500.524 0 -76500.524 0.08767937 152163.55 3800 0 -76500.524 0 -76500.524 0.0057466341 152163.58 3900 0 -76500.524 0 -76500.524 0.021260369 152163.58 4000 0 -76500.524 0 -76500.524 -0.016554729 152163.58 4100 0 -76500.524 0 -76500.524 0.020864099 152163.58 4200 0 -76500.524 0 -76500.524 -0.260974 152163.59 4300 0 -76500.524 0 -76500.524 -0.013075563 152163.58 4400 0 -76500.524 0 -76500.524 0.02290233 152163.58 4500 0 -76500.524 0 -76500.524 0.031015348 152163.58 4600 0 -76500.524 0 -76500.524 -0.00034783732 152163.58 4700 0 -76500.524 0 -76500.524 -0.019978292 152163.58 4800 0 -76500.524 0 -76500.524 0.054063779 152163.57 4900 0 -76500.524 0 -76500.524 0.026333916 152163.57 5000 0 -76500.524 0 -76500.524 -0.00019570962 152163.58 5100 0 -76500.524 0 -76500.524 -0.036470782 152163.58 5200 0 -76500.524 0 -76500.524 0.0072851329 152163.58 5300 0 -76500.524 0 -76500.524 0.0032903525 152163.58 5400 0 -76500.524 0 -76500.524 0.011652785 152163.58 5500 0 -76500.524 0 -76500.524 -0.0147581 152163.58 5600 0 -76500.524 0 -76500.524 0.029245698 152163.58 5700 0 -76500.524 0 -76500.524 0.044402607 152163.58 5800 0 -76500.524 0 -76500.524 0.0054906144 152163.58 5900 0 -76500.524 0 -76500.524 0.014858602 152163.58 6000 0 -76500.524 0 -76500.524 -0.051939499 152163.58 6100 0 -76500.524 0 -76500.524 0.017013241 152163.58 6200 0 -76500.524 0 -76500.524 -0.0021065532 152163.58 6300 0 -76500.524 0 -76500.524 -0.0016613284 152163.58 6400 0 -76500.524 0 -76500.524 0.025708438 152163.58 6500 0 -76500.524 0 -76500.524 -0.01755648 152163.58 6600 0 -76500.524 0 -76500.524 -0.0042054394 152163.58 6700 0 -76500.524 0 -76500.524 0.0013595324 152163.58 6800 0 -76500.524 0 -76500.524 -0.0014895727 152163.58 6900 0 -76500.524 0 -76500.524 -0.018482778 152163.58 7000 0 -76500.524 0 -76500.524 -0.0026550053 152163.58 7100 0 -76500.524 0 -76500.524 0.027480962 152163.58 7200 0 -76500.524 0 -76500.524 0.079070442 152163.57 7230 0 -76500.524 0 -76500.524 -0.00018622618 152163.58 Loop time of 55.955 on 32 procs for 5979 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3269559 -76500.5241453 -76500.5241453 Force two-norm initial, final = 341.634 7.38316e-05 Force max component initial, final = 325.191 2.68638e-05 Final line search alpha, max atom move = 1 2.68638e-05 Iterations, force evaluations = 5979 11965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.226 | 42.468 | 46.669 | 77.0 | 75.90 Neigh | 1.263 | 2.7244 | 3.2004 | 41.1 | 4.87 Comm | 3.5916 | 7.7742 | 18.693 | 190.5 | 13.89 Output | 0.005856 | 0.0059728 | 0.0064595 | 0.1 | 0.01 Modify | 0.017746 | 0.025529 | 0.03868 | 3.4 | 0.05 Other | | 2.957 | | | 5.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 1492 Dangerous builds = 973 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7230 0 -76500.524 0 -76500.524 -0.00018622618 152163.58 7241 0 -76500.524 0 -76500.524 4.408189e-05 152163.58 Loop time of 0.112854 on 32 procs for 11 steps with 8640 atoms 74.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.5241453 -76500.5241453 -76500.5241453 Force two-norm initial, final = 7.38313e-05 8.44933e-05 Force max component initial, final = 2.68482e-05 3.49519e-05 Final line search alpha, max atom move = 1 3.49519e-05 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058697 | 0.081496 | 0.09048 | 3.9 | 72.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062659 | 0.014486 | 0.035877 | 8.6 | 12.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 4.901e-05 | 7.081e-05 | 0.2 | 0.04 Other | | 0.01682 | | | 14.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39746 max 17908 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 26 -76500.524145271 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 27*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-27y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76247.866 0 -76247.866 3762.6388 100 0 -76493.041 0 -76493.041 -3955.9287 200 0 -76497.962 0 -76497.962 -4399.6167 300 0 -76498.659 0 -76498.659 -3896.7082 400 0 -76499.705 0 -76499.705 -2282.3597 500 0 -76499.852 0 -76499.852 -1857.6296 600 0 -76500.036 0 -76500.036 -1119.2253 700 0 -76500.17 0 -76500.17 -245.6374 800 0 -76500.18 0 -76500.18 -176.3304 900 0 -76500.197 0 -76500.197 136.69765 1000 0 -76500.209 0 -76500.209 323.21734 1100 0 -76500.213 0 -76500.213 421.60998 1200 0 -76500.216 0 -76500.216 538.04937 1300 0 -76500.217 0 -76500.217 556.08599 1400 0 -76500.219 0 -76500.219 756.23296 1500 0 -76500.219 0 -76500.219 763.84547 1600 0 -76500.219 0 -76500.219 766.24457 1700 0 -76500.219 0 -76500.219 768.33797 1800 0 -76500.219 0 -76500.219 770.27074 1900 0 -76500.219 0 -76500.219 772.2353 2000 0 -76500.219 0 -76500.219 774.93378 2100 0 -76500.219 0 -76500.219 775.81146 2200 0 -76500.219 0 -76500.219 777.98117 2300 0 -76500.219 0 -76500.219 778.63174 2400 0 -76500.219 0 -76500.219 778.97805 2500 0 -76500.219 0 -76500.219 779.447 2600 0 -76500.219 0 -76500.219 779.90831 2700 0 -76500.219 0 -76500.219 780.90238 2800 0 -76500.219 0 -76500.219 781.55018 2900 0 -76500.219 0 -76500.219 781.67839 3000 0 -76500.219 0 -76500.219 781.6689 3100 0 -76500.219 0 -76500.219 781.68157 3155 0 -76500.219 0 -76500.219 781.69726 Loop time of 54.537 on 32 procs for 3155 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76247.8663895 -76500.2189425 -76500.2189425 Force two-norm initial, final = 154.737 8.29323e-05 Force max component initial, final = 19.7633 9.83856e-06 Final line search alpha, max atom move = 1 9.83856e-06 Iterations, force evaluations = 3155 12639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.212 | 44.614 | 49.711 | 91.6 | 81.81 Neigh | 0.0016611 | 0.0036852 | 0.0045083 | 1.5 | 0.01 Comm | 3.603 | 8.0277 | 18.69 | 191.0 | 14.72 Output | 0.0030725 | 0.0031389 | 0.0033803 | 0.1 | 0.01 Modify | 0.019498 | 0.026278 | 0.034897 | 2.5 | 0.05 Other | | 1.862 | | | 3.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34057.5 ave 39724 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3155 0 -76500.219 0 -76500.219 781.69726 3157 0 -76500.219 0 -76500.219 781.69539 Loop time of 0.0336361 on 32 procs for 2 steps with 8640 atoms 59.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2189425 -76500.2189425 -76500.2189425 Force two-norm initial, final = 8.29323e-05 5.32772e-05 Force max component initial, final = 9.83856e-06 1.03085e-05 Final line search alpha, max atom move = 1 1.03085e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013066 | 0.018216 | 0.020306 | 1.9 | 54.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013511 | 0.0032766 | 0.0081048 | 4.1 | 9.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.011e-05 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01213 | | | 36.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39744 max 18094 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3157 0 -76500.219 0 -76500.219 781.69539 152119.73 3200 0 -76500.417 0 -76500.417 -15.762221 152164.38 3300 0 -76500.417 0 -76500.417 -3.7236263 152163.5 3400 0 -76500.417 0 -76500.417 0.6243899 152163.43 3500 0 -76500.418 0 -76500.418 0.21732422 152163.34 3600 0 -76500.418 0 -76500.418 -0.13255685 152163.31 3700 0 -76500.418 0 -76500.418 1.0784746 152163.28 3800 0 -76500.418 0 -76500.418 -0.08773033 152163.58 3900 0 -76500.418 0 -76500.418 0.010607691 152163.48 4000 0 -76500.418 0 -76500.418 -0.88300269 152163.65 4100 0 -76500.418 0 -76500.418 0.044523755 152163.61 4200 0 -76500.418 0 -76500.418 -1.7969927 152163.71 4300 0 -76500.418 0 -76500.418 -0.042328507 152163.63 4400 0 -76500.418 0 -76500.418 0.58139608 152163.9 4500 0 -76500.418 0 -76500.418 1.3497677 152163.88 4600 0 -76500.418 0 -76500.418 1.3164808 152163.87 4700 0 -76500.418 0 -76500.418 0.015886933 152163.94 4800 0 -76500.418 0 -76500.418 -0.10942732 152163.95 4900 0 -76500.418 0 -76500.418 2.1599959 152163.84 5000 0 -76500.418 0 -76500.418 -0.13471852 152163.96 5100 0 -76500.418 0 -76500.418 -0.0075399857 152163.96 5200 0 -76500.418 0 -76500.418 -0.047223911 152163.96 5300 0 -76500.418 0 -76500.418 -0.38038176 152163.98 5400 0 -76500.418 0 -76500.418 0.39957458 152163.94 5500 0 -76500.418 0 -76500.418 0.31202005 152163.95 5600 0 -76500.418 0 -76500.418 -0.681833 152164 5700 0 -76500.418 0 -76500.418 -0.49008478 152163.99 5800 0 -76500.418 0 -76500.418 -0.48152904 152163.99 5900 0 -76500.418 0 -76500.418 -0.018496139 152163.96 6000 0 -76500.418 0 -76500.418 0.020151005 152163.96 6100 0 -76500.418 0 -76500.418 -0.0072843499 152163.96 6200 0 -76500.418 0 -76500.418 0.059621524 152163.96 6300 0 -76500.418 0 -76500.418 -0.010665089 152163.96 6400 0 -76500.418 0 -76500.418 0.24858156 152163.95 6500 0 -76500.418 0 -76500.418 0.66421124 152163.93 6600 0 -76500.418 0 -76500.418 -0.11869293 152163.97 6700 0 -76500.418 0 -76500.418 0.010503837 152163.96 6800 0 -76500.418 0 -76500.418 -0.63082185 152163.99 6900 0 -76500.418 0 -76500.418 0.21172009 152163.95 7000 0 -76500.418 0 -76500.418 -0.0077334338 152163.96 7100 0 -76500.418 0 -76500.418 0.14681843 152163.97 7200 0 -76500.418 0 -76500.418 -0.035605874 152164 7300 0 -76500.418 0 -76500.418 -0.18290287 152163.98 7400 0 -76500.418 0 -76500.418 -0.039565107 152163.98 7500 0 -76500.418 0 -76500.418 0.033538563 152163.98 7600 0 -76500.418 0 -76500.418 -0.52145593 152164 7700 0 -76500.418 0 -76500.418 0.00093574737 152163.97 7800 0 -76500.418 0 -76500.418 0.091710632 152163.97 7900 0 -76500.418 0 -76500.418 0.11827705 152163.97 8000 0 -76500.418 0 -76500.418 -0.13060287 152163.98 8100 0 -76500.418 0 -76500.418 0.0039396294 152163.98 8200 0 -76500.418 0 -76500.418 -0.28271919 152163.99 8300 0 -76500.418 0 -76500.418 3.6990519 152163.82 8400 0 -76500.418 0 -76500.418 0.0075543338 152164.01 8500 0 -76500.418 0 -76500.418 0.059531256 152164.01 8600 0 -76500.418 0 -76500.418 0.0064908398 152164.01 8700 0 -76500.418 0 -76500.418 -0.014230918 152164.01 8800 0 -76500.418 0 -76500.418 0.018046903 152164.01 8900 0 -76500.418 0 -76500.418 -0.012663156 152163.98 9000 0 -76500.418 0 -76500.418 0.056260725 152163.98 9100 0 -76500.418 0 -76500.418 -0.00031465757 152163.99 9200 0 -76500.418 0 -76500.418 -0.46918295 152164.01 9300 0 -76500.418 0 -76500.418 0.061556414 152163.98 9400 0 -76500.418 0 -76500.418 0.10756358 152163.98 9500 0 -76500.418 0 -76500.418 0.0083059042 152163.99 9600 0 -76500.418 0 -76500.418 -0.011412052 152163.99 9700 0 -76500.418 0 -76500.418 0.035686296 152163.99 9800 0 -76500.418 0 -76500.418 0.10216284 152163.98 9900 0 -76500.418 0 -76500.418 -0.12643856 152164 10000 0 -76500.418 0 -76500.418 0.00249269 152163.99 10100 0 -76500.418 0 -76500.418 0.028874653 152163.99 10200 0 -76500.418 0 -76500.418 -0.14607843 152164 10300 0 -76500.418 0 -76500.418 -0.058444869 152164 10400 0 -76500.418 0 -76500.418 -0.019666837 152163.99 10500 0 -76500.418 0 -76500.418 -0.00193939 152163.99 10600 0 -76500.418 0 -76500.418 3.2378063e-05 152163.99 10700 0 -76500.418 0 -76500.418 -0.20961133 152164.01 10800 0 -76500.418 0 -76500.418 -0.023885528 152164 10900 0 -76500.418 0 -76500.418 -0.0029954651 152164 11000 0 -76500.418 0 -76500.418 -0.00042093437 152164 11100 0 -76500.418 0 -76500.418 -0.0068100424 152164 11200 0 -76500.418 0 -76500.418 -0.0055771436 152164 11300 0 -76500.418 0 -76500.418 0.072167887 152164 11400 0 -76500.418 0 -76500.418 -0.12562082 152164.01 11491 0 -76500.418 0 -76500.418 -0.020302967 152164 Loop time of 126.025 on 32 procs for 8334 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2189425 -76500.4184134 -76500.4184134 Force two-norm initial, final = 343.651 0.00662407 Force max component initial, final = 327.323 0.00517808 Final line search alpha, max atom move = 0.000248219 1.2853e-06 Iterations, force evaluations = 8334 25217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.948 | 90.725 | 98.737 | 94.7 | 71.99 Neigh | 5.4687 | 12.022 | 14.131 | 86.6 | 9.54 Comm | 8.172 | 17.017 | 39.506 | 270.3 | 13.50 Output | 0.00807 | 0.0082027 | 0.0089025 | 0.2 | 0.01 Modify | 0.037292 | 0.053752 | 0.07623 | 4.9 | 0.04 Other | | 6.2 | | | 4.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18094 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 6586 Dangerous builds = 4871 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11491 0 -76500.418 0 -76500.418 -0.020302967 152164 11500 0 -76500.418 0 -76500.418 0.073298077 152164 11513 0 -76500.418 0 -76500.418 -0.019252366 152164 Loop time of 0.345531 on 32 procs for 22 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4184134 -76500.4184134 -76500.4184134 Force two-norm initial, final = 0.00662443 0.00726009 Force max component initial, final = 0.00517724 0.00623758 Final line search alpha, max atom move = 0.000236869 1.47749e-06 Iterations, force evaluations = 22 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19429 | 0.2534 | 0.27814 | 5.8 | 73.33 Neigh | 0.0082932 | 0.018229 | 0.021423 | 3.4 | 5.28 Comm | 0.021053 | 0.046117 | 0.11011 | 14.7 | 13.35 Output | 8.7976e-05 | 9.7871e-05 | 0.000108 | 0.1 | 0.03 Modify | 0.000103 | 0.00015437 | 0.00022912 | 0.3 | 0.04 Other | | 0.02754 | | | 7.97 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18094 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 10 Dangerous builds = 7 print "GAMMA: $a $b ${ener}" GAMMA: 3 27 -76500.4184133699 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 28*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-28y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76262.152 0 -76262.152 3600.9821 100 0 -76491.9 0 -76491.9 -3825.0887 200 0 -76498.115 0 -76498.115 -4078.0529 300 0 -76498.56 0 -76498.56 -3570.7491 400 0 -76499.296 0 -76499.296 -2622.7657 500 0 -76499.792 0 -76499.792 -1408.7915 600 0 -76499.88 0 -76499.88 -1063.2457 700 0 -76500.005 0 -76500.005 -336.54427 800 0 -76500.06 0 -76500.06 510.31389 900 0 -76500.065 0 -76500.065 529.30551 1000 0 -76500.066 0 -76500.066 580.38903 1100 0 -76500.068 0 -76500.068 705.86686 1200 0 -76500.068 0 -76500.068 714.17562 1300 0 -76500.068 0 -76500.068 729.01135 1400 0 -76500.068 0 -76500.068 767.4934 1500 0 -76500.068 0 -76500.068 770.39954 1600 0 -76500.068 0 -76500.068 772.21518 1700 0 -76500.068 0 -76500.068 774.72783 1800 0 -76500.068 0 -76500.068 775.45837 1900 0 -76500.068 0 -76500.068 776.74713 2000 0 -76500.068 0 -76500.068 778.01718 2100 0 -76500.068 0 -76500.068 780.52608 2200 0 -76500.068 0 -76500.068 782.02974 2300 0 -76500.068 0 -76500.068 782.3876 2400 0 -76500.068 0 -76500.068 782.57534 2500 0 -76500.068 0 -76500.068 787.74131 2600 0 -76500.068 0 -76500.068 786.97933 2700 0 -76500.068 0 -76500.068 786.42503 2800 0 -76500.068 0 -76500.068 785.41075 2900 0 -76500.068 0 -76500.068 785.07587 2988 0 -76500.068 0 -76500.068 785.12698 Loop time of 48.5077 on 32 procs for 2988 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76262.151786 -76500.0681738 -76500.0681738 Force two-norm initial, final = 146.551 9.81521e-05 Force max component initial, final = 18.2891 1.30614e-05 Final line search alpha, max atom move = 1 1.30614e-05 Iterations, force evaluations = 2988 11247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.684 | 39.739 | 44.228 | 86.2 | 81.92 Neigh | 0.001667 | 0.0036859 | 0.0045097 | 1.5 | 0.01 Comm | 3.229 | 7.1127 | 16.742 | 181.4 | 14.66 Output | 0.0028155 | 0.0028614 | 0.0030761 | 0.1 | 0.01 Modify | 0.016136 | 0.021886 | 0.028307 | 1.9 | 0.05 Other | | 1.628 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34057.5 ave 39718 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2988 0 -76500.068 0 -76500.068 785.12698 2990 0 -76500.068 0 -76500.068 785.12733 Loop time of 0.0351098 on 32 procs for 2 steps with 8640 atoms 62.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.0681738 -76500.0681738 -76500.0681738 Force two-norm initial, final = 9.81521e-05 6.46676e-05 Force max component initial, final = 1.30614e-05 1.29871e-05 Final line search alpha, max atom move = 1 1.29871e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013054 | 0.018215 | 0.020256 | 1.9 | 51.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013733 | 0.0032471 | 0.0080252 | 4.1 | 9.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.0528e-05 | 1.4067e-05 | 0.1 | 0.03 Other | | 0.01364 | | | 38.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39743 max 18097 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2990 0 -76500.068 0 -76500.068 785.12733 152119.73 3000 0 -76500.266 0 -76500.266 7.26665 152162.68 3100 0 -76500.268 0 -76500.268 -0.69949154 152163.51 3200 0 -76500.269 0 -76500.269 0.24704145 152163.5 3300 0 -76500.269 0 -76500.269 0.083171986 152163.53 3400 0 -76500.269 0 -76500.269 -1.9974272 152163.3 3500 0 -76500.269 0 -76500.269 -5.6545761 152163.93 3600 0 -76500.269 0 -76500.269 -0.77502936 152163.73 3700 0 -76500.269 0 -76500.269 0.67854992 152163.67 3800 0 -76500.269 0 -76500.269 -0.38278715 152163.77 3900 0 -76500.269 0 -76500.269 -0.26456277 152163.72 4000 0 -76500.269 0 -76500.269 -0.18685193 152163.8 4100 0 -76500.269 0 -76500.269 0.10187028 152163.95 4200 0 -76500.269 0 -76500.269 1.0482972 152163.93 4300 0 -76500.269 0 -76500.269 -0.013689177 152163.99 4400 0 -76500.269 0 -76500.269 -0.01136536 152164.04 4500 0 -76500.269 0 -76500.269 -0.023330916 152164.04 4600 0 -76500.269 0 -76500.269 -0.16802798 152164.05 4700 0 -76500.269 0 -76500.269 -0.30235135 152164.06 4800 0 -76500.269 0 -76500.269 0.041330608 152164.05 4900 0 -76500.269 0 -76500.269 -2.4778966 152164.18 5000 0 -76500.269 0 -76500.269 0.48396078 152164.03 5100 0 -76500.269 0 -76500.269 -0.31846436 152164.08 5200 0 -76500.269 0 -76500.269 0.0095714888 152164.06 5300 0 -76500.269 0 -76500.269 0.18714483 152164.05 5400 0 -76500.269 0 -76500.269 -0.03327628 152164.07 5500 0 -76500.269 0 -76500.269 0.33453543 152164.05 5600 0 -76500.269 0 -76500.269 -0.17359915 152164.11 5700 0 -76500.269 0 -76500.269 0.049780792 152164.1 5800 0 -76500.269 0 -76500.269 0.11310811 152164.11 5900 0 -76500.269 0 -76500.269 -0.13000027 152164.12 6000 0 -76500.269 0 -76500.269 -0.11413357 152164.12 6100 0 -76500.269 0 -76500.269 -0.0061855167 152164.11 6200 0 -76500.269 0 -76500.269 0.23356202 152164.1 6300 0 -76500.269 0 -76500.269 -0.75320349 152164.15 6400 0 -76500.269 0 -76500.269 0.60377474 152164.08 6500 0 -76500.269 0 -76500.269 0.0053479848 152164.12 6600 0 -76500.269 0 -76500.269 0.0055306314 152164.12 6700 0 -76500.269 0 -76500.269 -0.042844092 152164.13 6800 0 -76500.269 0 -76500.269 -0.025977476 152164.13 6900 0 -76500.269 0 -76500.269 0.0092486079 152164.13 7000 0 -76500.269 0 -76500.269 0.022988265 152164.13 7100 0 -76500.269 0 -76500.269 -0.057624039 152164.13 7200 0 -76500.269 0 -76500.269 -0.036861262 152164.14 7300 0 -76500.269 0 -76500.269 0.063046213 152164.16 7400 0 -76500.269 0 -76500.269 0.077847159 152164.16 7500 0 -76500.269 0 -76500.269 -0.49771608 152164.19 7600 0 -76500.27 0 -76500.27 0.014509447 152164.21 7700 0 -76500.27 0 -76500.27 0.012429098 152164.21 7800 0 -76500.27 0 -76500.27 0.095412492 152164.21 7900 0 -76500.27 0 -76500.27 0.0092929188 152164.21 8000 0 -76500.27 0 -76500.27 -0.33331143 152164.23 8100 0 -76500.27 0 -76500.27 -0.010099012 152164.21 8200 0 -76500.27 0 -76500.27 0.00040545439 152164.21 8300 0 -76500.27 0 -76500.27 0.033682813 152164.21 8365 0 -76500.27 0 -76500.27 0.033421169 152164.21 Loop time of 87.7295 on 32 procs for 5375 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.0681738 -76500.2695561 -76500.2695561 Force two-norm initial, final = 345.211 0.0275856 Force max component initial, final = 328.808 0.0209829 Final line search alpha, max atom move = 3.94489e-05 8.27754e-07 Iterations, force evaluations = 5375 17247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.644 | 62.275 | 67.686 | 75.3 | 70.99 Neigh | 4.1822 | 9.1969 | 10.819 | 75.7 | 10.48 Comm | 5.7602 | 11.793 | 26.856 | 218.8 | 13.44 Output | 0.0052934 | 0.0053574 | 0.0058391 | 0.1 | 0.01 Modify | 0.025936 | 0.035233 | 0.050544 | 3.1 | 0.04 Other | | 4.424 | | | 5.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 5044 Dangerous builds = 3877 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8365 0 -76500.27 0 -76500.27 0.033421169 152164.21 8400 0 -76500.27 0 -76500.27 5.6233301e-06 152164.21 8500 0 -76500.27 0 -76500.27 0.25033776 152164.2 8600 0 -76500.27 0 -76500.27 0.0012726275 152164.2 8700 0 -76500.27 0 -76500.27 -0.013487084 152164.2 8800 0 -76500.27 0 -76500.27 0.02381285 152164.2 8900 0 -76500.27 0 -76500.27 -0.0068989749 152164.2 9000 0 -76500.27 0 -76500.27 -0.041818431 152164.21 9100 0 -76500.27 0 -76500.27 -0.024966036 152164.21 9200 0 -76500.27 0 -76500.27 -0.062382399 152164.21 9300 0 -76500.27 0 -76500.27 -0.066487759 152164.21 9400 0 -76500.27 0 -76500.27 0.019578761 152164.2 9500 0 -76500.27 0 -76500.27 -0.0022877357 152164.2 9600 0 -76500.27 0 -76500.27 0.0031709816 152164.2 9700 0 -76500.27 0 -76500.27 -0.011902884 152164.21 9800 0 -76500.27 0 -76500.27 0.19827916 152164.19 9900 0 -76500.27 0 -76500.27 -0.147968 152164.21 10000 0 -76500.27 0 -76500.27 0.062980013 152164.2 10100 0 -76500.27 0 -76500.27 0.033862159 152164.2 10200 0 -76500.27 0 -76500.27 0.0047151685 152164.2 10300 0 -76500.27 0 -76500.27 0.0072106673 152164.2 10400 0 -76500.27 0 -76500.27 0.00049909234 152164.2 10500 0 -76500.27 0 -76500.27 -0.12245072 152164.21 10600 0 -76500.27 0 -76500.27 0.088663403 152164.2 10700 0 -76500.27 0 -76500.27 -0.016502535 152164.21 10800 0 -76500.27 0 -76500.27 -0.13787786 152164.21 10900 0 -76500.27 0 -76500.27 -0.0068836301 152164.21 11000 0 -76500.27 0 -76500.27 -0.0011726537 152164.21 11100 0 -76500.27 0 -76500.27 -0.062404156 152164.21 11200 0 -76500.27 0 -76500.27 -0.0039261772 152164.21 11300 0 -76500.27 0 -76500.27 0.064670629 152164.2 11400 0 -76500.27 0 -76500.27 0.048833803 152164.2 11500 0 -76500.27 0 -76500.27 0.01030536 152164.2 11600 0 -76500.27 0 -76500.27 -0.41547323 152164.23 11700 0 -76500.27 0 -76500.27 -0.0051551278 152164.21 11800 0 -76500.27 0 -76500.27 -0.0036695569 152164.21 11900 0 -76500.27 0 -76500.27 -0.026519208 152164.21 12000 0 -76500.27 0 -76500.27 -0.0039798276 152164.21 12100 0 -76500.27 0 -76500.27 -0.10123799 152164.21 12200 0 -76500.27 0 -76500.27 -0.00095408564 152164.21 12300 0 -76500.27 0 -76500.27 0.013308446 152164.2 12400 0 -76500.27 0 -76500.27 -0.032034967 152164.21 12500 0 -76500.27 0 -76500.27 0.031559391 152164.2 12600 0 -76500.27 0 -76500.27 0.052919362 152164.2 12700 0 -76500.27 0 -76500.27 -0.005563445 152164.21 12800 0 -76500.27 0 -76500.27 -0.0032408365 152164.21 12900 0 -76500.27 0 -76500.27 -0.0012900614 152164.21 13000 0 -76500.27 0 -76500.27 -0.03414389 152164.21 13100 0 -76500.27 0 -76500.27 -0.0043382459 152164.21 13200 0 -76500.27 0 -76500.27 -0.005161137 152164.21 13300 0 -76500.27 0 -76500.27 -0.00241386 152164.21 13400 0 -76500.27 0 -76500.27 -0.0063700245 152164.21 13500 0 -76500.27 0 -76500.27 -0.0085925575 152164.21 13600 0 -76500.27 0 -76500.27 -0.082504112 152164.21 13700 0 -76500.27 0 -76500.27 -0.098461781 152164.21 13800 0 -76500.27 0 -76500.27 -0.015216371 152164.21 13900 0 -76500.27 0 -76500.27 0.035520005 152164.2 14000 0 -76500.27 0 -76500.27 -0.0032076052 152164.21 14100 0 -76500.27 0 -76500.27 -0.036446854 152164.21 14200 0 -76500.27 0 -76500.27 0.024666628 152164.2 14300 0 -76500.27 0 -76500.27 0.0039190131 152164.21 14400 0 -76500.27 0 -76500.27 0.0068606418 152164.2 14500 0 -76500.27 0 -76500.27 0.049888 152164.2 14600 0 -76500.27 0 -76500.27 0.016130497 152164.2 14700 0 -76500.27 0 -76500.27 -0.16119401 152164.21 14800 0 -76500.27 0 -76500.27 0.082075446 152164.2 14900 0 -76500.27 0 -76500.27 0.004369544 152164.21 15000 0 -76500.27 0 -76500.27 0.11153689 152164.2 15100 0 -76500.27 0 -76500.27 0.0012485479 152164.21 15200 0 -76500.27 0 -76500.27 -0.14025975 152164.21 15300 0 -76500.27 0 -76500.27 0.31527302 152164.19 15400 0 -76500.27 0 -76500.27 -0.009313535 152164.21 15500 0 -76500.27 0 -76500.27 0.0024162465 152164.21 15600 0 -76500.27 0 -76500.27 -0.0044324845 152164.21 15700 0 -76500.27 0 -76500.27 0.091143918 152164.2 15800 0 -76500.27 0 -76500.27 0.028970309 152164.2 15900 0 -76500.27 0 -76500.27 -0.0024814716 152164.21 16000 0 -76500.27 0 -76500.27 0.027144214 152164.2 16100 0 -76500.27 0 -76500.27 0.16694645 152164.2 16200 0 -76500.27 0 -76500.27 -0.02217195 152164.21 16300 0 -76500.27 0 -76500.27 -0.008668677 152164.21 16400 0 -76500.27 0 -76500.27 -0.0027422665 152164.21 16500 0 -76500.27 0 -76500.27 0.0036221022 152164.21 16600 0 -76500.27 0 -76500.27 -0.0096267321 152164.21 16700 0 -76500.27 0 -76500.27 0.011566433 152164.2 16800 0 -76500.27 0 -76500.27 -0.029451211 152164.21 16900 0 -76500.27 0 -76500.27 -0.16947178 152164.21 17000 0 -76500.27 0 -76500.27 -0.0017458538 152164.21 17100 0 -76500.27 0 -76500.27 -0.042339116 152164.21 17200 0 -76500.27 0 -76500.27 0.19867756 152164.19 17300 0 -76500.27 0 -76500.27 -0.0032575507 152164.21 17400 0 -76500.27 0 -76500.27 -0.071315939 152164.21 17500 0 -76500.27 0 -76500.27 -0.035835561 152164.21 17600 0 -76500.27 0 -76500.27 -0.018140611 152164.21 17700 0 -76500.27 0 -76500.27 0.061276573 152164.2 17800 0 -76500.27 0 -76500.27 0.0095694812 152164.21 17900 0 -76500.27 0 -76500.27 -0.011936215 152164.21 18000 0 -76500.27 0 -76500.27 0.027903874 152164.2 18100 0 -76500.27 0 -76500.27 0.0036128775 152164.21 18200 0 -76500.27 0 -76500.27 -0.0016236553 152164.21 18300 0 -76500.27 0 -76500.27 -0.001749784 152164.21 18400 0 -76500.27 0 -76500.27 0.0022165515 152164.21 18500 0 -76500.27 0 -76500.27 -0.1033597 152164.21 18600 0 -76500.27 0 -76500.27 0.019508262 152164.2 18700 0 -76500.27 0 -76500.27 -0.0035869173 152164.21 18800 0 -76500.27 0 -76500.27 -0.0010693988 152164.21 18900 0 -76500.27 0 -76500.27 0.020754372 152164.2 19000 0 -76500.27 0 -76500.27 0.030699481 152164.2 19100 0 -76500.27 0 -76500.27 -0.00050598101 152164.21 19200 0 -76500.27 0 -76500.27 -0.0020757507 152164.21 19300 0 -76500.27 0 -76500.27 0.08480777 152164.2 19400 0 -76500.27 0 -76500.27 0.064896155 152164.2 19500 0 -76500.27 0 -76500.27 0.12772948 152164.2 19600 0 -76500.27 0 -76500.27 -0.19211992 152164.22 19700 0 -76500.27 0 -76500.27 0.024234504 152164.2 19800 0 -76500.27 0 -76500.27 -0.046908135 152164.21 19900 0 -76500.27 0 -76500.27 -0.0070642362 152164.21 20000 0 -76500.27 0 -76500.27 0.019004817 152164.2 20100 0 -76500.27 0 -76500.27 0.012938633 152164.2 20200 0 -76500.27 0 -76500.27 0.15137113 152164.2 20300 0 -76500.27 0 -76500.27 -0.20850253 152164.22 20400 0 -76500.27 0 -76500.27 -0.18996124 152164.22 20500 0 -76500.27 0 -76500.27 -0.89328727 152164.27 20600 0 -76500.27 0 -76500.27 -0.051556951 152164.21 20700 0 -76500.27 0 -76500.27 0.012910753 152164.21 20800 0 -76500.27 0 -76500.27 -0.001750345 152164.21 20900 0 -76500.27 0 -76500.27 0.021532319 152164.21 21000 0 -76500.27 0 -76500.27 0.023742466 152164.21 21100 0 -76500.27 0 -76500.27 0.02780752 152164.2 21200 0 -76500.27 0 -76500.27 -0.0071257194 152164.21 21300 0 -76500.27 0 -76500.27 -0.037839245 152164.21 21400 0 -76500.27 0 -76500.27 0.004325883 152164.21 21500 0 -76500.27 0 -76500.27 0.027605112 152164.2 21600 0 -76500.27 0 -76500.27 -0.074648951 152164.21 21700 0 -76500.27 0 -76500.27 -0.0008555514 152164.21 21800 0 -76500.27 0 -76500.27 0.0073633944 152164.21 21900 0 -76500.27 0 -76500.27 0.017664764 152164.21 22000 0 -76500.27 0 -76500.27 0.00056938272 152164.21 22100 0 -76500.27 0 -76500.27 0.0057325274 152164.21 22200 0 -76500.27 0 -76500.27 -0.066386483 152164.21 22300 0 -76500.27 0 -76500.27 -0.07921537 152164.21 22400 0 -76500.27 0 -76500.27 0.0010822419 152164.21 22500 0 -76500.27 0 -76500.27 0.0010178446 152164.21 22504 0 -76500.27 0 -76500.27 0.043974621 152164.21 Loop time of 184.909 on 32 procs for 14139 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2695561 -76500.2695658 -76500.2695658 Force two-norm initial, final = 0.027578 0.0111267 Force max component initial, final = 0.0209795 0.0100405 Final line search alpha, max atom move = 0.000164779 1.65446e-06 Iterations, force evaluations = 14139 38076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.2 | 136.46 | 149.36 | 125.8 | 73.80 Neigh | 6.2232 | 13.69 | 16.102 | 92.4 | 7.40 Comm | 11.809 | 25.196 | 58.434 | 330.7 | 13.63 Output | 0.013964 | 0.014163 | 0.015305 | 0.2 | 0.01 Modify | 0.056617 | 0.079421 | 0.11598 | 5.5 | 0.04 Other | | 9.474 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 7506 Dangerous builds = 4931 print "GAMMA: $a $b ${ener}" GAMMA: 3 28 -76500.2695657928 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 29*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 2.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-29y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76277.66 0 -76277.66 3290.278 100 0 -76491.318 0 -76491.318 -3850.1038 200 0 -76498.175 0 -76498.175 -3621.7429 300 0 -76498.868 0 -76498.868 -2659.3608 400 0 -76499.203 0 -76499.203 -2177.2498 500 0 -76499.669 0 -76499.669 -821.54652 600 0 -76499.782 0 -76499.782 -505.8735 700 0 -76499.796 0 -76499.796 -420.80421 800 0 -76499.852 0 -76499.852 50.289695 900 0 -76499.859 0 -76499.859 143.32867 1000 0 -76499.88 0 -76499.88 746.51339 1100 0 -76499.88 0 -76499.88 751.24924 1200 0 -76499.88 0 -76499.88 754.38424 1300 0 -76499.881 0 -76499.881 757.7555 1400 0 -76499.881 0 -76499.881 776.11096 1500 0 -76499.881 0 -76499.881 778.11457 1600 0 -76499.881 0 -76499.881 780.47255 1700 0 -76499.881 0 -76499.881 781.07007 1800 0 -76499.881 0 -76499.881 782.94939 1900 0 -76499.881 0 -76499.881 788.77755 2000 0 -76499.881 0 -76499.881 788.85257 2100 0 -76499.881 0 -76499.881 788.90696 2200 0 -76499.881 0 -76499.881 788.88171 2300 0 -76499.881 0 -76499.881 788.92002 2400 0 -76499.881 0 -76499.881 788.94506 2500 0 -76499.881 0 -76499.881 788.93697 2600 0 -76499.881 0 -76499.881 788.93355 2700 0 -76499.881 0 -76499.881 788.93919 2800 0 -76499.881 0 -76499.881 788.93962 2893 0 -76499.881 0 -76499.881 788.93332 Loop time of 49.8604 on 32 procs for 2893 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76277.660474 -76499.8807353 -76499.8807353 Force two-norm initial, final = 136.597 9.40393e-05 Force max component initial, final = 16.4892 2.0164e-05 Final line search alpha, max atom move = 1 2.0164e-05 Iterations, force evaluations = 2893 11583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 40.796 | 45.514 | 87.6 | 81.82 Neigh | 0.0016649 | 0.0036856 | 0.0045149 | 1.5 | 0.01 Comm | 3.2588 | 7.3669 | 17.228 | 183.4 | 14.77 Output | 0.0027919 | 0.0028504 | 0.0030725 | 0.1 | 0.01 Modify | 0.016632 | 0.022765 | 0.029628 | 2.2 | 0.05 Other | | 1.669 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.2 ave 39717 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2893 0 -76499.881 0 -76499.881 788.93332 2895 0 -76499.881 0 -76499.881 788.93371 Loop time of 0.034957 on 32 procs for 2 steps with 8640 atoms 61.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8807353 -76499.8807353 -76499.8807353 Force two-norm initial, final = 9.40393e-05 6.53959e-05 Force max component initial, final = 2.0164e-05 2.17855e-05 Final line search alpha, max atom move = 1 2.17855e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013054 | 0.0182 | 0.020265 | 1.9 | 52.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013642 | 0.0032632 | 0.0080495 | 4.1 | 9.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.1712e-05 | 2.1935e-05 | 0.1 | 0.03 Other | | 0.01348 | | | 38.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.4 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090476 Ave neighs/atom = 126.213 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2895 0 -76499.881 0 -76499.881 788.93371 152119.73 2900 0 -76500.076 0 -76500.076 -8.7158769 152167.34 3000 0 -76500.082 0 -76500.082 2.7896284 152163.44 3100 0 -76500.083 0 -76500.083 -0.31267219 152163.79 3200 0 -76500.083 0 -76500.083 -1.6042399 152163.88 3300 0 -76500.083 0 -76500.083 -0.86041473 152163.78 3400 0 -76500.083 0 -76500.083 -2.0720543 152163.65 3500 0 -76500.083 0 -76500.083 -0.24669128 152163.93 3600 0 -76500.083 0 -76500.083 -0.029684103 152163.9 3700 0 -76500.083 0 -76500.083 0.47145849 152163.97 3800 0 -76500.083 0 -76500.083 0.066428969 152163.97 3900 0 -76500.083 0 -76500.083 -1.167161 152164.04 4000 0 -76500.083 0 -76500.083 -0.26006541 152164 4100 0 -76500.083 0 -76500.083 0.013439197 152164.05 4200 0 -76500.083 0 -76500.083 7.9300253 152163.66 4300 0 -76500.083 0 -76500.083 0.63723198 152164.05 4400 0 -76500.083 0 -76500.083 -0.2219992 152164.12 4500 0 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0.00055785616 152164.43 24900 0 -76500.084 0 -76500.084 0.15894654 152164.42 25000 0 -76500.084 0 -76500.084 0.19618662 152164.42 25100 0 -76500.084 0 -76500.084 0.030041769 152164.43 25200 0 -76500.084 0 -76500.084 0.23088976 152164.42 25300 0 -76500.084 0 -76500.084 -0.04936733 152164.44 25400 0 -76500.084 0 -76500.084 -0.0089262346 152164.44 25500 0 -76500.084 0 -76500.084 0.0079840483 152164.43 25600 0 -76500.084 0 -76500.084 -0.0064240503 152164.43 25700 0 -76500.084 0 -76500.084 -0.0011865096 152164.43 25800 0 -76500.084 0 -76500.084 0.029848542 152164.43 25900 0 -76500.084 0 -76500.084 0.0027862739 152164.43 26000 0 -76500.084 0 -76500.084 0.00043343646 152164.43 26100 0 -76500.084 0 -76500.084 -0.033459519 152164.44 26200 0 -76500.084 0 -76500.084 0.0084845749 152164.43 26300 0 -76500.084 0 -76500.084 0.11068972 152164.43 26400 0 -76500.084 0 -76500.084 -0.15130886 152164.44 26464 0 -76500.084 0 -76500.084 0.012740621 152164.43 Loop time of 331.022 on 32 procs for 23569 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8807353 -76500.0838265 -76500.0838265 Force two-norm initial, final = 346.607 0.00363563 Force max component initial, final = 330.174 0.00281031 Final line search alpha, max atom move = 0.000949537 2.66849e-06 Iterations, force evaluations = 23569 62278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.29 | 227.25 | 245.41 | 125.2 | 68.65 Neigh | 20.044 | 44.045 | 51.864 | 165.6 | 13.31 Comm | 21.853 | 43.737 | 98.3 | 414.1 | 13.21 Output | 0.022996 | 0.023563 | 0.025671 | 0.3 | 0.01 Modify | 0.093236 | 0.13497 | 0.18804 | 7.4 | 0.04 Other | | 15.83 | | | 4.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 24178 Dangerous builds = 20833 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26464 0 -76500.084 0 -76500.084 0.012740621 152164.43 26500 0 -76500.084 0 -76500.084 0.0028109199 152164.43 26600 0 -76500.084 0 -76500.084 -0.00070991292 152164.43 26700 0 -76500.084 0 -76500.084 0.018560106 152164.43 26800 0 -76500.084 0 -76500.084 -0.045112287 152164.44 26900 0 -76500.084 0 -76500.084 -0.048238608 152164.44 27000 0 -76500.084 0 -76500.084 0.012090968 152164.43 27100 0 -76500.084 0 -76500.084 -0.11639144 152164.44 27200 0 -76500.084 0 -76500.084 0.067559981 152164.43 27300 0 -76500.084 0 -76500.084 0.015334928 152164.43 27400 0 -76500.084 0 -76500.084 -0.037057359 152164.44 27500 0 -76500.084 0 -76500.084 0.005187099 152164.43 27600 0 -76500.084 0 -76500.084 -0.022802016 152164.44 27700 0 -76500.084 0 -76500.084 -0.094986709 152164.44 27800 0 -76500.084 0 -76500.084 -0.00090800191 152164.43 27900 0 -76500.084 0 -76500.084 -0.036869936 152164.44 28000 0 -76500.084 0 -76500.084 -0.0060170085 152164.43 28100 0 -76500.084 0 -76500.084 0.0056297966 152164.43 28200 0 -76500.084 0 -76500.084 0.051605952 152164.43 28300 0 -76500.084 0 -76500.084 0.072585733 152164.43 28400 0 -76500.084 0 -76500.084 -0.17126926 152164.44 28500 0 -76500.084 0 -76500.084 -0.011370345 152164.43 28600 0 -76500.084 0 -76500.084 0.014080917 152164.43 28700 0 -76500.084 0 -76500.084 0.017116804 152164.43 28800 0 -76500.084 0 -76500.084 0.020859796 152164.43 28900 0 -76500.084 0 -76500.084 -0.050648755 152164.44 29000 0 -76500.084 0 -76500.084 -0.034627912 152164.44 29100 0 -76500.084 0 -76500.084 -0.082996664 152164.44 29200 0 -76500.084 0 -76500.084 -0.10118166 152164.44 29300 0 -76500.084 0 -76500.084 -0.0020847455 152164.43 29400 0 -76500.084 0 -76500.084 0.063441658 152164.43 29500 0 -76500.084 0 -76500.084 -0.34557601 152164.45 29600 0 -76500.084 0 -76500.084 0.0033809611 152164.43 29700 0 -76500.084 0 -76500.084 -0.078622266 152164.44 29800 0 -76500.084 0 -76500.084 -0.016387951 152164.44 29900 0 -76500.084 0 -76500.084 -0.00084622403 152164.43 30000 0 -76500.084 0 -76500.084 0.0017611877 152164.43 30100 0 -76500.084 0 -76500.084 -0.0060639882 152164.43 30200 0 -76500.084 0 -76500.084 0.036217683 152164.43 30300 0 -76500.084 0 -76500.084 0.17515468 152164.42 30331 0 -76500.084 0 -76500.084 0.0039034445 152164.43 Loop time of 48.8442 on 32 procs for 3867 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.0838265 -76500.0838269 -76500.0838269 Force two-norm initial, final = 0.00363503 0.00369851 Force max component initial, final = 0.00280985 0.00305235 Final line search alpha, max atom move = 0.000976562 2.98081e-06 Iterations, force evaluations = 3867 10044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.316 | 36.066 | 39.463 | 64.9 | 73.84 Neigh | 1.6181 | 3.5581 | 4.1877 | 47.1 | 7.28 Comm | 3.1775 | 6.6809 | 15.424 | 170.2 | 13.68 Output | 0.0037909 | 0.0038776 | 0.0043359 | 0.1 | 0.01 Modify | 0.01565 | 0.021899 | 0.031435 | 2.7 | 0.04 Other | | 2.514 | | | 5.15 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 1952 Dangerous builds = 1300 print "GAMMA: $a $b ${ener}" GAMMA: 3 29 -76500.0838268695 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 30*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-30y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76293.935 0 -76293.935 2881.6391 100 0 -76490.777 0 -76490.777 -3878.3332 200 0 -76498.326 0 -76498.326 -2900.0704 300 0 -76498.631 0 -76498.631 -2440.1102 400 0 -76499.031 0 -76499.031 -1822.6452 500 0 -76499.199 0 -76499.199 -1505.3365 600 0 -76499.394 0 -76499.394 -993.74922 700 0 -76499.532 0 -76499.532 -476.01541 800 0 -76499.563 0 -76499.563 -340.11832 900 0 -76499.585 0 -76499.585 -197.03413 1000 0 -76499.638 0 -76499.638 242.15598 1100 0 -76499.646 0 -76499.646 368.92055 1200 0 -76499.656 0 -76499.656 862.58297 1300 0 -76499.656 0 -76499.656 860.0459 1400 0 -76499.657 0 -76499.657 809.63301 1500 0 -76499.657 0 -76499.657 807.22487 1600 0 -76499.657 0 -76499.657 798.18555 1700 0 -76499.657 0 -76499.657 797.38333 1800 0 -76499.657 0 -76499.657 796.33784 1900 0 -76499.657 0 -76499.657 795.60305 2000 0 -76499.657 0 -76499.657 794.54777 2100 0 -76499.657 0 -76499.657 794.14114 2200 0 -76499.657 0 -76499.657 793.84695 2300 0 -76499.657 0 -76499.657 793.19275 2400 0 -76499.657 0 -76499.657 792.9087 2500 0 -76499.657 0 -76499.657 792.79928 2600 0 -76499.657 0 -76499.657 792.68332 2700 0 -76499.657 0 -76499.657 792.55603 2800 0 -76499.657 0 -76499.657 792.5452 2900 0 -76499.657 0 -76499.657 792.47649 3000 0 -76499.657 0 -76499.657 792.48196 3054 0 -76499.657 0 -76499.657 792.48875 Loop time of 46.2379 on 32 procs for 3054 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76293.9349702 -76499.6567201 -76499.6567201 Force two-norm initial, final = 124.922 9.57097e-05 Force max component initial, final = 14.4049 1.7725e-05 Final line search alpha, max atom move = 1 1.7725e-05 Iterations, force evaluations = 3054 10754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.428 | 37.915 | 42.154 | 84.3 | 82.00 Neigh | 0.001663 | 0.0038202 | 0.004667 | 1.6 | 0.01 Comm | 3.0618 | 6.7695 | 15.996 | 178.2 | 14.64 Output | 0.0028543 | 0.0029338 | 0.0031872 | 0.1 | 0.01 Modify | 0.015405 | 0.021467 | 0.028861 | 2.3 | 0.05 Other | | 1.525 | | | 3.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.2 ave 39717 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3054 0 -76499.657 0 -76499.657 792.48875 3055 0 -76499.657 0 -76499.657 792.48654 Loop time of 0.02685 on 32 procs for 1 steps with 8640 atoms 53.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6567201 -76499.6567201 -76499.6567201 Force two-norm initial, final = 9.57097e-05 9.20651e-05 Force max component initial, final = 1.7725e-05 1.84314e-05 Final line search alpha, max atom move = 1 1.84314e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080185 | 0.011248 | 0.012512 | 1.5 | 41.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084925 | 0.0020053 | 0.0050726 | 3.3 | 7.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.7726e-06 | 1.4067e-05 | 0.1 | 0.03 Other | | 0.01359 | | | 50.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3055 0 -76499.657 0 -76499.657 792.48654 152119.73 3100 0 -76499.859 0 -76499.859 -10.941518 152164.52 3200 0 -76499.86 0 -76499.86 -0.38580831 152164 3300 0 -76499.86 0 -76499.86 5.9336572 152163.6 3400 0 -76499.86 0 -76499.86 0.13879507 152164.01 3500 0 -76499.86 0 -76499.86 0.044293477 152164.05 3600 0 -76499.861 0 -76499.861 0.57570211 152164.03 3700 0 -76499.861 0 -76499.861 -0.78965566 152164 3800 0 -76499.861 0 -76499.861 -0.022682802 152164.23 3900 0 -76499.861 0 -76499.861 -5.648229 152164.61 4000 0 -76499.861 0 -76499.861 8.4359204 152163.81 4100 0 -76499.861 0 -76499.861 -1.2765091 152164.57 4200 0 -76499.861 0 -76499.861 0.46595027 152164.39 4300 0 -76499.861 0 -76499.861 1.0974416 152164.36 4400 0 -76499.861 0 -76499.861 0.1098724 152164.42 4500 0 -76499.861 0 -76499.861 0.72042277 152164.39 4600 0 -76499.861 0 -76499.861 0.021619864 152164.46 4700 0 -76499.861 0 -76499.861 0.13365319 152164.5 4800 0 -76499.861 0 -76499.861 -0.10207063 152164.51 4900 0 -76499.861 0 -76499.861 -0.012661678 152164.51 5000 0 -76499.861 0 -76499.861 -0.0088903484 152164.51 5100 0 -76499.861 0 -76499.861 0.0011506553 152164.51 5200 0 -76499.861 0 -76499.861 -0.018364266 152164.59 5300 0 -76499.861 0 -76499.861 -0.024051382 152164.6 5400 0 -76499.861 0 -76499.861 -0.45221202 152164.62 5500 0 -76499.861 0 -76499.861 -0.0042873673 152164.6 5600 0 -76499.861 0 -76499.861 -0.32197861 152164.64 5700 0 -76499.861 0 -76499.861 -0.81942642 152164.66 5800 0 -76499.861 0 -76499.861 0.015719969 152164.61 5900 0 -76499.861 0 -76499.861 -0.052065555 152164.62 6000 0 -76499.861 0 -76499.861 -0.32388608 152164.63 6100 0 -76499.861 0 -76499.861 0.26394502 152164.6 6200 0 -76499.861 0 -76499.861 -0.05138236 152164.62 6300 0 -76499.861 0 -76499.861 0.071494733 152164.62 6400 0 -76499.861 0 -76499.861 0.45501859 152164.6 6500 0 -76499.861 0 -76499.861 -0.052654386 152164.62 6600 0 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152164.65 32500 0 -76499.861 0 -76499.861 0.0048168658 152164.65 32600 0 -76499.861 0 -76499.861 -0.10002741 152164.65 32700 0 -76499.861 0 -76499.861 0.00030291358 152164.65 32800 0 -76499.861 0 -76499.861 -0.002198625 152164.65 32900 0 -76499.861 0 -76499.861 -0.0075644461 152164.65 33000 0 -76499.861 0 -76499.861 0.010002335 152164.65 33055 0 -76499.861 0 -76499.861 0.017027223 152164.65 Loop time of 417.805 on 32 procs for 30000 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76499.6567201 -76499.8612965 -76499.8612965 Force two-norm initial, final = 347.821 0.013496 Force max component initial, final = 331.385 0.0121893 Final line search alpha, max atom move = 1 0.0121893 Iterations, force evaluations = 30000 72718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.09 | 269.98 | 288.05 | 98.8 | 64.62 Neigh | 34.14 | 75.07 | 88.467 | 216.2 | 17.97 Comm | 28.007 | 53.465 | 116.98 | 434.1 | 12.80 Output | 0.029474 | 0.030197 | 0.032739 | 0.3 | 0.01 Modify | 0.10797 | 0.1507 | 0.19998 | 6.0 | 0.04 Other | | 19.11 | | | 4.57 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 41225 Dangerous builds = 38490 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33055 0 -76499.861 0 -76499.861 0.017027223 152164.65 33100 0 -76499.861 0 -76499.861 -0.028626759 152164.65 33200 0 -76499.861 0 -76499.861 0.0022155059 152164.65 33300 0 -76499.861 0 -76499.861 -0.016899268 152164.65 33400 0 -76499.861 0 -76499.861 0.025186911 152164.65 33500 0 -76499.861 0 -76499.861 0.0029533735 152164.65 33600 0 -76499.861 0 -76499.861 -0.0025610697 152164.65 33700 0 -76499.861 0 -76499.861 0.049631647 152164.64 33800 0 -76499.861 0 -76499.861 -0.0055604549 152164.65 33808 0 -76499.861 0 -76499.861 -0.029687331 152164.65 Loop time of 9.58766 on 32 procs for 753 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8612965 -76499.8612965 -76499.8612965 Force two-norm initial, final = 0.013507 0.00587974 Force max component initial, final = 0.012202 0.00448052 Final line search alpha, max atom move = 0.000230926 1.03467e-06 Iterations, force evaluations = 753 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5438 | 7.0603 | 7.7425 | 28.8 | 73.64 Neigh | 0.31482 | 0.69203 | 0.81519 | 20.8 | 7.22 Comm | 0.60298 | 1.3015 | 3.0027 | 75.5 | 13.57 Output | 0.00075507 | 0.00078238 | 0.00086808 | 0.1 | 0.01 Modify | 0.0028729 | 0.0040924 | 0.0055377 | 1.0 | 0.04 Other | | 0.5289 | | | 5.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2583.62 ave 2955 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 380 Dangerous builds = 255 print "GAMMA: $a $b ${ener}" GAMMA: 3 30 -76499.8612965469 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 31*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-31y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76310.303 0 -76310.303 2370.3374 100 0 -76489.792 0 -76489.792 -3891.9065 200 0 -76497.6 0 -76497.6 -3325.2804 300 0 -76498.527 0 -76498.527 -1943.5844 400 0 -76498.854 0 -76498.854 -1420.57 500 0 -76498.994 0 -76498.994 -1145.8343 600 0 -76499.13 0 -76499.13 -826.30346 700 0 -76499.227 0 -76499.227 -514.80932 800 0 -76499.314 0 -76499.314 -158.81097 900 0 -76499.331 0 -76499.331 -67.267878 1000 0 -76499.381 0 -76499.381 358.97456 1100 0 -76499.394 0 -76499.394 660.52252 1200 0 -76499.395 0 -76499.395 675.91417 1300 0 -76499.395 0 -76499.395 684.82467 1400 0 -76499.396 0 -76499.396 804.21943 1500 0 -76499.396 0 -76499.396 803.84619 1600 0 -76499.396 0 -76499.396 797.97511 1700 0 -76499.396 0 -76499.396 798.16262 1800 0 -76499.396 0 -76499.396 797.66345 1900 0 -76499.396 0 -76499.396 796.95224 2000 0 -76499.396 0 -76499.396 796.48973 2100 0 -76499.396 0 -76499.396 796.39254 2200 0 -76499.396 0 -76499.396 796.23918 2300 0 -76499.396 0 -76499.396 796.21303 2400 0 -76499.396 0 -76499.396 796.04185 2500 0 -76499.396 0 -76499.396 796.00629 2600 0 -76499.396 0 -76499.396 795.98976 2700 0 -76499.396 0 -76499.396 795.92937 2800 0 -76499.396 0 -76499.396 795.96247 2818 0 -76499.396 0 -76499.396 795.96241 Loop time of 49.4052 on 32 procs for 2818 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76310.303482 -76499.3962176 -76499.3962176 Force two-norm initial, final = 111.694 9.93073e-05 Force max component initial, final = 12.0933 1.31215e-05 Final line search alpha, max atom move = 1 1.31215e-05 Iterations, force evaluations = 2818 11461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.15 | 40.444 | 45.073 | 87.4 | 81.86 Neigh | 0.0017769 | 0.0037984 | 0.004663 | 1.5 | 0.01 Comm | 3.2575 | 7.2555 | 17.025 | 182.6 | 14.69 Output | 0.0026929 | 0.0027841 | 0.0030553 | 0.1 | 0.01 Modify | 0.016816 | 0.021337 | 0.027851 | 2.2 | 0.04 Other | | 1.678 | | | 3.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.88 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34050.8 ave 39724 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089624 Ave neighs/atom = 126.114 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2818 0 -76499.396 0 -76499.396 795.96241 2819 0 -76499.396 0 -76499.396 795.96607 Loop time of 0.025371 on 32 procs for 1 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3962176 -76499.3962176 -76499.3962176 Force two-norm initial, final = 9.93073e-05 9.13207e-05 Force max component initial, final = 1.31215e-05 1.19656e-05 Final line search alpha, max atom move = 1 1.19656e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080261 | 0.011358 | 0.012673 | 1.6 | 44.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084567 | 0.002066 | 0.0052552 | 3.4 | 8.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.102e-06 | 1.0967e-05 | 0.1 | 0.02 Other | | 0.01194 | | | 47.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2573.5 ave 2955 max 1528 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39745 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2819 0 -76499.396 0 -76499.396 795.96607 152119.73 2900 0 -76499.6 0 -76499.6 1.6661987 152164.28 3000 0 -76499.601 0 -76499.601 4.3978652 152163.88 3100 0 -76499.601 0 -76499.601 7.7179635 152163.69 3200 0 -76499.601 0 -76499.601 0.15223645 152164.15 3300 0 -76499.601 0 -76499.601 0.11328537 152164.18 3400 0 -76499.601 0 -76499.601 1.5338336 152164.12 3500 0 -76499.601 0 -76499.601 -0.21705899 152164.18 3600 0 -76499.601 0 -76499.601 -0.65426118 152164.28 3700 0 -76499.601 0 -76499.601 -0.027921388 152164.2 3800 0 -76499.601 0 -76499.601 0.14970167 152164.3 3900 0 -76499.601 0 -76499.601 -0.62674459 152164.38 4000 0 -76499.601 0 -76499.601 0.29024482 152164.36 4100 0 -76499.602 0 -76499.602 -0.04437379 152164.77 4200 0 -76499.602 0 -76499.602 -0.53939547 152164.79 4300 0 -76499.602 0 -76499.602 1.000541 152164.66 4400 0 -76499.602 0 -76499.602 -1.445789 152164.92 4500 0 -76499.602 0 -76499.602 0.080389546 152164.84 4600 0 -76499.602 0 -76499.602 -0.12692881 152164.83 4700 0 -76499.602 0 -76499.602 0.77566837 152164.79 4800 0 -76499.602 0 -76499.602 0.041775905 152164.8 4900 0 -76499.602 0 -76499.602 -0.7093099 152164.88 5000 0 -76499.602 0 -76499.602 0.043206737 152164.8 5100 0 -76499.602 0 -76499.602 0.22297343 152164.79 5200 0 -76499.602 0 -76499.602 0.52572445 152164.77 5300 0 -76499.602 0 -76499.602 -0.0032259944 152164.81 5400 0 -76499.602 0 -76499.602 0.020888441 152164.81 5500 0 -76499.602 0 -76499.602 0.063178804 152164.81 5600 0 -76499.602 0 -76499.602 0.29579116 152164.8 5700 0 -76499.602 0 -76499.602 -0.0032652334 152164.82 5800 0 -76499.602 0 -76499.602 -0.092987174 152164.82 5900 0 -76499.602 0 -76499.602 0.040155015 152164.81 6000 0 -76499.602 0 -76499.602 0.049844033 152164.81 6100 0 -76499.602 0 -76499.602 -0.15284348 152164.82 6200 0 -76499.602 0 -76499.602 -0.1145865 152164.83 6300 0 -76499.602 0 -76499.602 -0.0015247656 152164.82 6400 0 -76499.602 0 -76499.602 0.37630615 152164.8 6500 0 -76499.602 0 -76499.602 0.042983341 152164.82 6600 0 -76499.602 0 -76499.602 0.3139681 152164.81 6700 0 -76499.602 0 -76499.602 -0.0028630911 152164.82 6800 0 -76499.602 0 -76499.602 0.017102234 152164.82 6900 0 -76499.602 0 -76499.602 0.22918737 152164.81 7000 0 -76499.602 0 -76499.602 -0.19929208 152164.83 7100 0 -76499.602 0 -76499.602 -0.0064774152 152164.82 7200 0 -76499.602 0 -76499.602 -0.0047965236 152164.83 7300 0 -76499.602 0 -76499.602 -0.82376799 152164.87 7400 0 -76499.602 0 -76499.602 0.16342888 152164.82 7500 0 -76499.602 0 -76499.602 -0.00074690149 152164.83 7600 0 -76499.602 0 -76499.602 -0.0079594018 152164.83 7700 0 -76499.602 0 -76499.602 0.27751778 152164.82 7800 0 -76499.602 0 -76499.602 0.035400468 152164.83 7900 0 -76499.602 0 -76499.602 -0.023634783 152164.83 8000 0 -76499.602 0 -76499.602 0.27195687 152164.82 8100 0 -76499.602 0 -76499.602 -0.106096 152164.84 8200 0 -76499.602 0 -76499.602 -0.38037799 152164.85 8300 0 -76499.602 0 -76499.602 -0.0090518396 152164.85 8400 0 -76499.602 0 -76499.602 -0.0027860735 152164.85 8500 0 -76499.602 0 -76499.602 0.1815388 152164.84 8531 0 -76499.602 0 -76499.602 -0.031769004 152164.85 Loop time of 95.7738 on 32 procs for 5712 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3962176 -76499.6020538 -76499.6020538 Force two-norm initial, final = 348.862 0.0204436 Force max component initial, final = 332.453 0.0147806 Final line search alpha, max atom move = 6.24841e-05 9.2355e-07 Iterations, force evaluations = 5712 18766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.482 | 68.026 | 73.766 | 77.4 | 71.03 Neigh | 4.6245 | 10.285 | 12.127 | 80.6 | 10.74 Comm | 6.2999 | 12.781 | 29.319 | 231.6 | 13.35 Output | 0.0056176 | 0.0057095 | 0.0061769 | 0.2 | 0.01 Modify | 0.029003 | 0.039879 | 0.052763 | 3.2 | 0.04 Other | | 4.636 | | | 4.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2570.5 ave 2955 max 1516 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 5655 Dangerous builds = 4377 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8531 0 -76499.602 0 -76499.602 -0.031769004 152164.85 8600 0 -76499.602 0 -76499.602 0.025507476 152164.85 8700 0 -76499.602 0 -76499.602 -0.016295622 152164.85 8800 0 -76499.602 0 -76499.602 0.01998861 152164.85 8900 0 -76499.602 0 -76499.602 -0.24238961 152164.86 9000 0 -76499.602 0 -76499.602 0.0074029032 152164.85 9085 0 -76499.602 0 -76499.602 -0.040186946 152164.85 Loop time of 7.67739 on 32 procs for 554 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6020538 -76499.602054 -76499.602054 Force two-norm initial, final = 0.0204397 0.0171677 Force max component initial, final = 0.0147781 0.0112253 Final line search alpha, max atom move = 7.92233e-05 8.89302e-07 Iterations, force evaluations = 554 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4295 | 5.6747 | 6.228 | 26.3 | 73.91 Neigh | 0.23361 | 0.52002 | 0.6135 | 18.1 | 6.77 Comm | 0.48317 | 1.0472 | 2.4213 | 67.8 | 13.64 Output | 0.00045586 | 0.00047226 | 0.00050974 | 0.1 | 0.01 Modify | 0.0024865 | 0.0033309 | 0.004396 | 0.8 | 0.04 Other | | 0.4316 | | | 5.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2570.5 ave 2955 max 1516 min Histogram: 6 2 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 286 Dangerous builds = 189 print "GAMMA: $a $b ${ener}" GAMMA: 3 31 -76499.6020540087 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 32*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-32y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76325.932 0 -76325.932 1815.0285 100 0 -76487.671 0 -76487.671 -3846.1391 200 0 -76497.077 0 -76497.077 -3268.7921 300 0 -76498.485 0 -76498.485 -1251.75 400 0 -76498.692 0 -76498.692 -892.2754 500 0 -76498.83 0 -76498.83 -623.64557 600 0 -76498.954 0 -76498.954 -233.55422 700 0 -76498.986 0 -76498.986 -165.2923 800 0 -76499.035 0 -76499.035 62.602239 900 0 -76499.07 0 -76499.07 289.8117 1000 0 -76499.075 0 -76499.075 324.24912 1100 0 -76499.08 0 -76499.08 367.35685 1200 0 -76499.091 0 -76499.091 501.7214 1300 0 -76499.099 0 -76499.099 790.78435 1400 0 -76499.099 0 -76499.099 791.32278 1500 0 -76499.099 0 -76499.099 791.91717 1600 0 -76499.099 0 -76499.099 797.6695 1700 0 -76499.099 0 -76499.099 798.42558 1800 0 -76499.099 0 -76499.099 798.64326 1900 0 -76499.099 0 -76499.099 798.94517 2000 0 -76499.099 0 -76499.099 799.05426 2100 0 -76499.099 0 -76499.099 799.14442 2200 0 -76499.099 0 -76499.099 799.1936 2300 0 -76499.099 0 -76499.099 799.21402 2400 0 -76499.099 0 -76499.099 799.24447 2500 0 -76499.099 0 -76499.099 799.26545 2600 0 -76499.099 0 -76499.099 799.23912 2700 0 -76499.099 0 -76499.099 799.26107 2800 0 -76499.099 0 -76499.099 799.2839 2900 0 -76499.099 0 -76499.099 799.29017 3000 0 -76499.099 0 -76499.099 799.31897 3061 0 -76499.099 0 -76499.099 799.31464 Loop time of 55.1309 on 32 procs for 3061 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76325.9316178 -76499.0993249 -76499.0993249 Force two-norm initial, final = 97.2564 6.07332e-05 Force max component initial, final = 9.7 7.10145e-06 Final line search alpha, max atom move = 1 7.10145e-06 Iterations, force evaluations = 3061 12786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.536 | 45.135 | 50.28 | 92.5 | 81.87 Neigh | 0.0016661 | 0.0036566 | 0.0045059 | 1.5 | 0.01 Comm | 3.6639 | 8.0962 | 18.941 | 193.0 | 14.69 Output | 0.0028949 | 0.0029695 | 0.003237 | 0.1 | 0.01 Modify | 0.018524 | 0.023431 | 0.030886 | 2.5 | 0.04 Other | | 1.869 | | | 3.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.88 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34055.2 ave 39724 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3061 0 -76499.099 0 -76499.099 799.31464 3062 0 -76499.099 0 -76499.099 799.31681 Loop time of 0.0264472 on 32 procs for 1 steps with 8640 atoms 50.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.0993249 -76499.0993249 -76499.0993249 Force two-norm initial, final = 6.07332e-05 8.34002e-05 Force max component initial, final = 7.10145e-06 1.81939e-05 Final line search alpha, max atom move = 1 1.81939e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080631 | 0.011281 | 0.01257 | 1.5 | 42.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008347 | 0.0020186 | 0.005053 | 3.3 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.5698e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01314 | | | 49.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2551.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34075.5 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3062 0 -76499.099 0 -76499.099 799.31681 152119.73 3100 0 -76499.304 0 -76499.304 -2.6653986 152163.99 3200 0 -76499.305 0 -76499.305 1.0620556 152164.16 3300 0 -76499.305 0 -76499.305 -0.96494951 152164.29 3400 0 -76499.305 0 -76499.305 0.22243043 152164.33 3500 0 -76499.305 0 -76499.305 -0.71182351 152164.37 3600 0 -76499.305 0 -76499.305 -0.16863245 152164.33 3700 0 -76499.306 0 -76499.306 -1.6166316 152164.65 3800 0 -76499.306 0 -76499.306 32.531633 152162.81 3900 0 -76499.306 0 -76499.306 -0.87704034 152164.66 4000 0 -76499.306 0 -76499.306 7.1405379 152164.27 4100 0 -76499.306 0 -76499.306 0.034067167 152164.7 4200 0 -76499.306 0 -76499.306 0.029364349 152164.72 4300 0 -76499.306 0 -76499.306 0.029772087 152164.72 4400 0 -76499.306 0 -76499.306 -0.0156161 152164.75 4500 0 -76499.306 0 -76499.306 -0.13549799 152164.75 4600 0 -76499.306 0 -76499.306 -1.2382606 152164.82 4700 0 -76499.306 0 -76499.306 -0.14031815 152164.77 4800 0 -76499.306 0 -76499.306 -0.35025874 152164.8 4900 0 -76499.306 0 -76499.306 -0.035675579 152164.93 5000 0 -76499.306 0 -76499.306 0.38232465 152164.91 5100 0 -76499.306 0 -76499.306 -0.23952242 152164.94 5200 0 -76499.306 0 -76499.306 -0.55407423 152164.96 5300 0 -76499.306 0 -76499.306 0.16179002 152164.9 5400 0 -76499.306 0 -76499.306 -0.66897963 152164.98 5500 0 -76499.306 0 -76499.306 -1.3528341 152165.01 5600 0 -76499.306 0 -76499.306 6.4139869 152164.62 5700 0 -76499.306 0 -76499.306 -0.44858608 152165 5800 0 -76499.306 0 -76499.306 0.007014604 152164.96 5900 0 -76499.306 0 -76499.306 0.27484336 152164.96 6000 0 -76499.306 0 -76499.306 0.038774497 152164.97 6100 0 -76499.306 0 -76499.306 -0.06869311 152164.97 6200 0 -76499.306 0 -76499.306 0.025602043 152164.97 6300 0 -76499.306 0 -76499.306 0.60995208 152164.93 6400 0 -76499.306 0 -76499.306 -0.20110334 152165 6500 0 -76499.306 0 -76499.306 0.028533159 152164.97 6600 0 -76499.306 0 -76499.306 -0.15294129 152164.97 6700 0 -76499.306 0 -76499.306 -0.04447426 152164.97 6800 0 -76499.306 0 -76499.306 -0.10655213 152164.97 6900 0 -76499.306 0 -76499.306 -0.080744829 152164.97 7000 0 -76499.306 0 -76499.306 -0.17923945 152164.97 7100 0 -76499.306 0 -76499.306 -0.37689603 152164.99 7200 0 -76499.306 0 -76499.306 -0.15049786 152164.98 7300 0 -76499.306 0 -76499.306 -0.34398659 152164.99 7400 0 -76499.306 0 -76499.306 -0.073283306 152164.97 7500 0 -76499.306 0 -76499.306 -0.062936637 152164.97 7600 0 -76499.306 0 -76499.306 -0.18786652 152164.98 7700 0 -76499.306 0 -76499.306 -0.95360207 152165.02 7800 0 -76499.306 0 -76499.306 -0.26704055 152164.98 7900 0 -76499.306 0 -76499.306 -0.12459028 152164.98 8000 0 -76499.306 0 -76499.306 -0.067359252 152164.97 8100 0 -76499.306 0 -76499.306 -0.12371734 152164.97 8200 0 -76499.306 0 -76499.306 -0.068879038 152164.97 8300 0 -76499.306 0 -76499.306 -0.33466597 152164.97 8400 0 -76499.306 0 -76499.306 -0.27008326 152164.98 8500 0 -76499.306 0 -76499.306 -0.11365187 152164.97 8600 0 -76499.306 0 -76499.306 -0.099567766 152164.97 8700 0 -76499.306 0 -76499.306 -0.1262576 152164.97 8800 0 -76499.306 0 -76499.306 -0.18595263 152164.98 8900 0 -76499.306 0 -76499.306 -0.094869458 152164.97 9000 0 -76499.306 0 -76499.306 -0.07353112 152164.97 9100 0 -76499.306 0 -76499.306 -0.25093376 152164.98 9200 0 -76499.306 0 -76499.306 -0.11381172 152164.97 9300 0 -76499.306 0 -76499.306 -0.27710326 152164.98 9400 0 -76499.306 0 -76499.306 -0.071326479 152164.97 9500 0 -76499.306 0 -76499.306 -0.25368223 152164.98 9600 0 -76499.306 0 -76499.306 -0.12883421 152164.97 9700 0 -76499.306 0 -76499.306 -0.27588408 152164.98 9800 0 -76499.306 0 -76499.306 -0.23620785 152164.97 9900 0 -76499.306 0 -76499.306 -0.10199463 152164.97 10000 0 -76499.306 0 -76499.306 -0.077875148 152164.97 10100 0 -76499.306 0 -76499.306 -0.31271783 152164.98 10200 0 -76499.306 0 -76499.306 -0.33967799 152164.99 10300 0 -76499.306 0 -76499.306 -0.075754406 152164.97 10400 0 -76499.306 0 -76499.306 -0.10257166 152164.97 10500 0 -76499.306 0 -76499.306 -0.073651181 152164.97 10600 0 -76499.306 0 -76499.306 2.4522571 152164.84 10700 0 -76499.306 0 -76499.306 0.068072303 152164.96 10800 0 -76499.306 0 -76499.306 0.1055856 152164.96 10900 0 -76499.306 0 -76499.306 0.034955692 152164.96 11000 0 -76499.306 0 -76499.306 -0.022238658 152164.97 11100 0 -76499.306 0 -76499.306 -0.0017733452 152164.97 11200 0 -76499.306 0 -76499.306 -0.11692092 152164.97 11300 0 -76499.306 0 -76499.306 0.14402445 152164.96 11400 0 -76499.306 0 -76499.306 0.64004472 152164.93 11500 0 -76499.306 0 -76499.306 0.0089026332 152164.97 11600 0 -76499.306 0 -76499.306 -0.0025743488 152164.97 11700 0 -76499.306 0 -76499.306 -0.036182357 152164.97 11800 0 -76499.306 0 -76499.306 -0.19868557 152164.98 11900 0 -76499.306 0 -76499.306 0.00067182524 152164.97 12000 0 -76499.306 0 -76499.306 -0.21229949 152164.98 12100 0 -76499.306 0 -76499.306 0.0028595386 152164.97 12200 0 -76499.306 0 -76499.306 0.072304828 152164.96 12300 0 -76499.306 0 -76499.306 0.064546808 152164.96 12400 0 -76499.306 0 -76499.306 -0.0045825455 152164.97 12500 0 -76499.306 0 -76499.306 0.0096685345 152164.97 12600 0 -76499.306 0 -76499.306 0.041521061 152164.96 12700 0 -76499.306 0 -76499.306 -0.033551682 152164.97 12800 0 -76499.306 0 -76499.306 0.72595545 152164.93 12900 0 -76499.306 0 -76499.306 0.025516052 152164.97 13000 0 -76499.306 0 -76499.306 0.015170902 152164.97 13100 0 -76499.306 0 -76499.306 0.019781032 152164.97 13200 0 -76499.306 0 -76499.306 -0.20146056 152164.98 13300 0 -76499.306 0 -76499.306 0.55471573 152164.94 13400 0 -76499.306 0 -76499.306 -0.034078184 152164.97 13500 0 -76499.306 0 -76499.306 0.024825765 152164.97 13600 0 -76499.306 0 -76499.306 0.0082497958 152164.97 13700 0 -76499.306 0 -76499.306 -0.01876125 152164.97 13800 0 -76499.306 0 -76499.306 1.1653619 152164.89 13900 0 -76499.306 0 -76499.306 0.0037269036 152164.97 14000 0 -76499.306 0 -76499.306 -0.0029037279 152164.97 14100 0 -76499.306 0 -76499.306 0.10976439 152164.96 14200 0 -76499.306 0 -76499.306 -0.014813909 152164.97 14300 0 -76499.306 0 -76499.306 -0.01644074 152164.97 14400 0 -76499.306 0 -76499.306 -0.011270536 152164.97 14500 0 -76499.306 0 -76499.306 -0.00066882138 152164.97 14600 0 -76499.306 0 -76499.306 0.051146296 152164.97 14700 0 -76499.306 0 -76499.306 0.00041360201 152164.97 14800 0 -76499.306 0 -76499.306 0.060218931 152164.97 14900 0 -76499.306 0 -76499.306 -0.03021615 152164.97 15000 0 -76499.306 0 -76499.306 -0.0037667611 152164.97 15100 0 -76499.306 0 -76499.306 -0.0063426555 152164.97 15200 0 -76499.306 0 -76499.306 -0.055206392 152164.97 15300 0 -76499.306 0 -76499.306 -0.0020812257 152164.97 15400 0 -76499.306 0 -76499.306 -3.4206666e-05 152164.97 15500 0 -76499.306 0 -76499.306 0.0045157778 152164.97 15600 0 -76499.306 0 -76499.306 0.24704736 152164.96 15700 0 -76499.306 0 -76499.306 0.0062092786 152164.97 15734 0 -76499.306 0 -76499.306 -0.0054751394 152164.97 Loop time of 179.978 on 32 procs for 12672 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.0993249 -76499.3063985 -76499.3063985 Force two-norm initial, final = 349.782 0.00240447 Force max component initial, final = 333.416 0.00168231 Final line search alpha, max atom move = 0.00195312 3.28576e-06 Iterations, force evaluations = 12672 33428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.58 | 122.53 | 132.01 | 88.4 | 68.08 Neigh | 11.483 | 25.124 | 29.71 | 125.8 | 13.96 Comm | 11.94 | 23.598 | 52.723 | 301.6 | 13.11 Output | 0.012707 | 0.012895 | 0.013979 | 0.2 | 0.01 Modify | 0.04953 | 0.07281 | 0.10219 | 5.5 | 0.04 Other | | 8.638 | | | 4.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2548.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34077 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 13848 Dangerous builds = 11940 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15734 0 -76499.306 0 -76499.306 -0.0054751394 152164.97 15800 0 -76499.306 0 -76499.306 0.090783507 152164.97 15900 0 -76499.306 0 -76499.306 -0.034850506 152164.97 16000 0 -76499.306 0 -76499.306 -0.024500497 152164.97 16100 0 -76499.306 0 -76499.306 0.0079152031 152164.97 16200 0 -76499.306 0 -76499.306 -0.071964016 152164.97 16300 0 -76499.306 0 -76499.306 -0.0086701477 152164.97 16400 0 -76499.306 0 -76499.306 0.011950437 152164.97 16500 0 -76499.306 0 -76499.306 -0.0027076507 152164.97 16600 0 -76499.306 0 -76499.306 -0.00027388273 152164.97 16700 0 -76499.306 0 -76499.306 -0.0015305729 152164.97 16800 0 -76499.306 0 -76499.306 0.0038511353 152164.97 16900 0 -76499.306 0 -76499.306 -0.13308636 152164.98 17000 0 -76499.306 0 -76499.306 0.015138636 152164.97 17100 0 -76499.306 0 -76499.306 -0.007478966 152164.97 17200 0 -76499.306 0 -76499.306 -0.0077015267 152164.97 17300 0 -76499.306 0 -76499.306 0.0039891176 152164.97 17400 0 -76499.306 0 -76499.306 0.00020665976 152164.97 17500 0 -76499.306 0 -76499.306 0.00011092331 152164.97 17600 0 -76499.306 0 -76499.306 -0.061977794 152164.97 17700 0 -76499.306 0 -76499.306 -0.0087395089 152164.97 17800 0 -76499.306 0 -76499.306 -0.0062410298 152164.97 17900 0 -76499.306 0 -76499.306 0.093531093 152164.97 18000 0 -76499.306 0 -76499.306 0.042153032 152164.97 18100 0 -76499.306 0 -76499.306 0.00012585297 152164.97 18200 0 -76499.306 0 -76499.306 -0.011611689 152164.97 18300 0 -76499.306 0 -76499.306 -0.043617116 152164.97 18400 0 -76499.306 0 -76499.306 0.081818383 152164.97 18500 0 -76499.306 0 -76499.306 -0.0027680684 152164.97 18600 0 -76499.306 0 -76499.306 -0.080412224 152164.98 18700 0 -76499.306 0 -76499.306 -0.028665805 152164.97 18800 0 -76499.306 0 -76499.306 -0.13235551 152164.98 18900 0 -76499.306 0 -76499.306 -0.46370487 152165 19000 0 -76499.306 0 -76499.306 0.0010147162 152164.97 19100 0 -76499.306 0 -76499.306 -0.014366213 152164.97 19200 0 -76499.306 0 -76499.306 0.0040168957 152164.97 19300 0 -76499.306 0 -76499.306 0.13740458 152164.96 19400 0 -76499.306 0 -76499.306 -0.12026623 152164.98 19500 0 -76499.306 0 -76499.306 0.036713155 152164.97 19600 0 -76499.306 0 -76499.306 0.40069738 152164.95 19700 0 -76499.306 0 -76499.306 -4.6768056e-05 152164.97 19800 0 -76499.306 0 -76499.306 0.0028080424 152164.97 19900 0 -76499.306 0 -76499.306 -0.0213264 152164.97 20000 0 -76499.306 0 -76499.306 -0.0010916388 152164.97 20100 0 -76499.306 0 -76499.306 0.015143096 152164.97 20200 0 -76499.306 0 -76499.306 0.0088895421 152164.97 20300 0 -76499.306 0 -76499.306 -0.016399033 152164.97 20400 0 -76499.306 0 -76499.306 0.026671243 152164.97 20500 0 -76499.306 0 -76499.306 0.02835968 152164.97 20600 0 -76499.306 0 -76499.306 0.21966302 152164.96 20700 0 -76499.306 0 -76499.306 -0.0061814176 152164.97 20800 0 -76499.306 0 -76499.306 -0.27074768 152164.99 20900 0 -76499.306 0 -76499.306 0.020627227 152164.97 21000 0 -76499.306 0 -76499.306 -0.0016172082 152164.97 21100 0 -76499.306 0 -76499.306 -0.0015597794 152164.97 21200 0 -76499.306 0 -76499.306 -0.022055335 152164.97 21300 0 -76499.306 0 -76499.306 0.0012763627 152164.97 21355 0 -76499.306 0 -76499.306 -0.00021041842 152164.97 Loop time of 67.5958 on 32 procs for 5621 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3063985 -76499.3063995 -76499.3063995 Force two-norm initial, final = 0.00240466 7.63664e-05 Force max component initial, final = 0.00168203 3.44372e-05 Final line search alpha, max atom move = 1 3.44372e-05 Iterations, force evaluations = 5621 14014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.027 | 50.212 | 55.115 | 78.9 | 74.28 Neigh | 2.0344 | 4.4528 | 5.2643 | 53.0 | 6.59 Comm | 4.358 | 9.2866 | 21.346 | 200.0 | 13.74 Output | 0.0056732 | 0.0057924 | 0.0062928 | 0.2 | 0.01 Modify | 0.021973 | 0.029245 | 0.037624 | 2.2 | 0.04 Other | | 3.609 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2548.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34077 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 2454 Dangerous builds = 1575 print "GAMMA: $a $b ${ener}" GAMMA: 3 32 -76499.3063994576 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 33*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-33y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76339.979 0 -76339.979 1333.3588 100 0 -76484.815 0 -76484.815 -3783.2876 200 0 -76495.905 0 -76495.905 -3919.0834 300 0 -76498.413 0 -76498.413 -454.55761 400 0 -76498.495 0 -76498.495 -350.01667 500 0 -76498.693 0 -76498.693 169.66723 600 0 -76498.708 0 -76498.708 212.33626 700 0 -76498.718 0 -76498.718 252.43621 800 0 -76498.725 0 -76498.725 289.84861 900 0 -76498.764 0 -76498.764 748.7871 1000 0 -76498.767 0 -76498.767 747.40789 1100 0 -76498.769 0 -76498.769 757.75023 1200 0 -76498.769 0 -76498.769 764.05207 1300 0 -76498.769 0 -76498.769 767.30275 1400 0 -76498.769 0 -76498.769 797.54086 1500 0 -76498.769 0 -76498.769 799.02838 1600 0 -76498.769 0 -76498.769 802.54614 1700 0 -76498.769 0 -76498.769 802.97281 1800 0 -76498.769 0 -76498.769 805.37286 1900 0 -76498.769 0 -76498.769 811.41031 2000 0 -76498.769 0 -76498.769 810.43956 2100 0 -76498.769 0 -76498.769 810.08672 2200 0 -76498.769 0 -76498.769 809.77126 2300 0 -76498.769 0 -76498.769 808.21794 2302 0 -76498.769 0 -76498.769 808.21585 Loop time of 47.3141 on 32 procs for 2302 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76339.9788575 -76498.7693847 -76498.7693847 Force two-norm initial, final = 82.3589 9.92708e-05 Force max component initial, final = 7.56687 8.48154e-06 Final line search alpha, max atom move = 1 8.48154e-06 Iterations, force evaluations = 2302 10987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.994 | 38.849 | 43.263 | 86.0 | 82.11 Neigh | 0.001663 | 0.003658 | 0.0045078 | 1.5 | 0.01 Comm | 3.111 | 6.9439 | 16.34 | 180.7 | 14.68 Output | 0.0022469 | 0.0023161 | 0.0024855 | 0.1 | 0.00 Modify | 0.016105 | 0.020521 | 0.025665 | 2.1 | 0.04 Other | | 1.495 | | | 3.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34056 ave 39724 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089792 Ave neighs/atom = 126.133 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2302 0 -76498.769 0 -76498.769 808.21585 2400 0 -76498.769 0 -76498.769 807.99825 2500 0 -76498.769 0 -76498.769 807.70549 2600 0 -76498.769 0 -76498.769 807.56219 2700 0 -76498.769 0 -76498.769 807.43079 2800 0 -76498.769 0 -76498.769 807.31966 2900 0 -76498.769 0 -76498.769 807.25721 3000 0 -76498.769 0 -76498.769 807.21291 3005 0 -76498.769 0 -76498.769 807.21183 Loop time of 7.1595 on 32 procs for 703 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.7693847 -76498.7693852 -76498.7693852 Force two-norm initial, final = 9.92708e-05 7.53173e-05 Force max component initial, final = 8.48154e-06 1.83967e-05 Final line search alpha, max atom move = 1 1.83967e-05 Iterations, force evaluations = 703 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.25 | 5.8124 | 6.4212 | 32.3 | 81.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.479 | 1.0334 | 2.4662 | 70.9 | 14.43 Output | 0.00066066 | 0.00067657 | 0.00071883 | 0.0 | 0.01 Modify | 0.0023029 | 0.0033886 | 0.0049982 | 1.2 | 0.05 Other | | 0.3096 | | | 4.32 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2530.75 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3005 0 -76498.769 0 -76498.769 807.21183 152119.73 3100 0 -76498.976 0 -76498.976 -1.2658922 152164.87 3200 0 -76498.976 0 -76498.976 2.0565091 152164.51 3300 0 -76498.976 0 -76498.976 0.25960059 152164.63 3400 0 -76498.976 0 -76498.976 0.27251499 152164.65 3500 0 -76498.977 0 -76498.977 -0.99719296 152164.75 3600 0 -76498.977 0 -76498.977 0.97044886 152164.65 3700 0 -76498.977 0 -76498.977 -0.55609019 152164.74 3800 0 -76498.977 0 -76498.977 -0.55007836 152164.75 3900 0 -76498.977 0 -76498.977 -0.50109384 152164.75 4000 0 -76498.977 0 -76498.977 -0.010268309 152164.82 4100 0 -76498.977 0 -76498.977 1.0276792 152164.77 4200 0 -76498.977 0 -76498.977 0.22546065 152164.81 4300 0 -76498.977 0 -76498.977 -4.4416267 152165.36 4400 0 -76498.977 0 -76498.977 -0.59328614 152165.17 4500 0 -76498.977 0 -76498.977 -0.66705653 152165.18 4600 0 -76498.977 0 -76498.977 0.31375655 152165.13 4700 0 -76498.977 0 -76498.977 9.8026259 152164.65 4800 0 -76498.978 0 -76498.978 -0.11539936 152165.18 4900 0 -76498.978 0 -76498.978 0.013821598 152165.18 5000 0 -76498.978 0 -76498.978 -0.093700554 152165.21 5100 0 -76498.978 0 -76498.978 0.0096222828 152165.19 5200 0 -76498.978 0 -76498.978 0.16165594 152165.22 5300 0 -76498.978 0 -76498.978 0.8649483 152165.19 5400 0 -76498.978 0 -76498.978 0.0287465 152165.23 5500 0 -76498.978 0 -76498.978 2.2118453 152165.12 5600 0 -76498.978 0 -76498.978 0.16381635 152165.23 5700 0 -76498.978 0 -76498.978 -0.030202815 152165.24 5800 0 -76498.978 0 -76498.978 -0.23819811 152165.25 5900 0 -76498.978 0 -76498.978 -0.35361465 152165.26 6000 0 -76498.978 0 -76498.978 0.16362432 152165.25 6100 0 -76498.978 0 -76498.978 0.037122709 152165.26 6200 0 -76498.978 0 -76498.978 1.0154132 152165.21 6300 0 -76498.978 0 -76498.978 -0.13633722 152165.27 6400 0 -76498.978 0 -76498.978 -0.0088954213 152165.27 6500 0 -76498.978 0 -76498.978 -0.12387439 152165.27 6600 0 -76498.978 0 -76498.978 0.11917432 152165.52 6700 0 -76498.978 0 -76498.978 -0.19227604 152165.52 6800 0 -76498.978 0 -76498.978 0.013604135 152165.51 6900 0 -76498.978 0 -76498.978 -0.21486376 152165.51 7000 0 -76498.978 0 -76498.978 0.018809599 152165.48 7100 0 -76498.978 0 -76498.978 0.34938398 152165.2 7200 0 -76498.978 0 -76498.978 0.042836927 152165.23 7300 0 -76498.978 0 -76498.978 0.0093392158 152165.24 7400 0 -76498.978 0 -76498.978 -0.035788334 152165.25 7500 0 -76498.978 0 -76498.978 0.31328022 152165.24 7600 0 -76498.978 0 -76498.978 0.24760791 152165.26 7700 0 -76498.978 0 -76498.978 -0.39574882 152165.28 7800 0 -76498.978 0 -76498.978 0.025183926 152165.26 7900 0 -76498.978 0 -76498.978 -0.086351975 152165.27 8000 0 -76498.978 0 -76498.978 -0.0018365203 152165.27 8100 0 -76498.978 0 -76498.978 -0.34774759 152165.35 8200 0 -76498.978 0 -76498.978 -0.084147349 152165.33 8300 0 -76498.978 0 -76498.978 -0.43169616 152165.34 8400 0 -76498.978 0 -76498.978 -0.71746774 152165.36 8500 0 -76498.978 0 -76498.978 0.24974433 152165.3 8519 0 -76498.978 0 -76498.978 0.022976844 152165.31 Loop time of 86.6411 on 32 procs for 5514 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.7693852 -76498.9780136 -76498.9780136 Force two-norm initial, final = 351.217 0.081597 Force max component initial, final = 335.094 0.0680044 Final line search alpha, max atom move = 1.32145e-05 8.98646e-07 Iterations, force evaluations = 5514 17039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.015 | 61.705 | 67.017 | 75.5 | 71.22 Neigh | 4.1459 | 9.0622 | 10.727 | 75.5 | 10.46 Comm | 5.673 | 11.586 | 26.548 | 220.8 | 13.37 Output | 0.0053942 | 0.0054622 | 0.0058897 | 0.1 | 0.01 Modify | 0.026194 | 0.034982 | 0.047633 | 2.8 | 0.04 Other | | 4.247 | | | 4.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2529.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 5002 Dangerous builds = 3750 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8519 0 -76498.978 0 -76498.978 0.022976844 152165.31 8600 0 -76498.978 0 -76498.978 -0.042541291 152165.32 8700 0 -76498.978 0 -76498.978 -0.087821684 152165.32 8800 0 -76498.978 0 -76498.978 0.0070849017 152165.32 8900 0 -76498.978 0 -76498.978 0.013672629 152165.32 9000 0 -76498.978 0 -76498.978 0.081143978 152165.31 9016 0 -76498.978 0 -76498.978 -0.57797083 152165.35 Loop time of 6.99082 on 32 procs for 497 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.9780136 -76498.9780146 -76498.9780146 Force two-norm initial, final = 0.081645 0.0958413 Force max component initial, final = 0.0680765 0.0646364 Final line search alpha, max atom move = 6.90079e-06 4.46042e-07 Iterations, force evaluations = 497 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9513 | 5.0541 | 5.5208 | 24.5 | 72.30 Neigh | 0.22894 | 0.50034 | 0.59212 | 17.7 | 7.16 Comm | 0.47262 | 0.96037 | 2.1797 | 62.2 | 13.74 Output | 0.00049138 | 0.00051545 | 0.00054216 | 0.1 | 0.01 Modify | 0.0021138 | 0.0030856 | 0.0046389 | 1.3 | 0.04 Other | | 0.4724 | | | 6.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2529.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 276 Dangerous builds = 186 print "GAMMA: $a $b ${ener}" GAMMA: 3 33 -76498.9780146154 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 34*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-34y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76351.809 0 -76351.809 884.94999 100 0 -76482.461 0 -76482.461 -3695.5725 200 0 -76494.905 0 -76494.905 -4081.938 300 0 -76497.893 0 -76497.893 -711.66452 400 0 -76498.259 0 -76498.259 149.31633 500 0 -76498.278 0 -76498.278 208.59719 600 0 -76498.349 0 -76498.349 402.26775 700 0 -76498.376 0 -76498.376 519.38311 800 0 -76498.381 0 -76498.381 539.99722 900 0 -76498.389 0 -76498.389 597.39007 1000 0 -76498.392 0 -76498.392 627.54651 1100 0 -76498.395 0 -76498.395 651.88539 1200 0 -76498.397 0 -76498.397 672.26581 1300 0 -76498.397 0 -76498.397 679.03439 1400 0 -76498.403 0 -76498.403 772.92363 1500 0 -76498.403 0 -76498.403 776.03054 1600 0 -76498.403 0 -76498.403 777.27802 1700 0 -76498.403 0 -76498.403 806.65076 1800 0 -76498.403 0 -76498.403 808.68529 1900 0 -76498.403 0 -76498.403 809.47712 2000 0 -76498.403 0 -76498.403 811.5618 2100 0 -76498.403 0 -76498.403 811.60695 2200 0 -76498.403 0 -76498.403 811.57553 2300 0 -76498.403 0 -76498.403 811.35074 2400 0 -76498.403 0 -76498.403 811.56831 2500 0 -76498.403 0 -76498.403 811.54084 2600 0 -76498.403 0 -76498.403 811.4991 2700 0 -76498.403 0 -76498.403 811.7399 2800 0 -76498.403 0 -76498.403 811.61828 2900 0 -76498.403 0 -76498.403 811.63143 3000 0 -76498.403 0 -76498.403 811.6472 3100 0 -76498.403 0 -76498.403 811.69185 3200 0 -76498.403 0 -76498.403 811.66842 3300 0 -76498.403 0 -76498.403 811.67269 3400 0 -76498.403 0 -76498.403 811.71377 3500 0 -76498.403 0 -76498.403 811.69826 3600 0 -76498.403 0 -76498.403 811.69256 3700 0 -76498.403 0 -76498.403 811.70984 3800 0 -76498.403 0 -76498.403 811.71688 3900 0 -76498.403 0 -76498.403 811.70016 4000 0 -76498.403 0 -76498.403 811.71555 4100 0 -76498.403 0 -76498.403 811.73146 4200 0 -76498.403 0 -76498.403 811.71415 4300 0 -76498.403 0 -76498.403 811.71432 4400 0 -76498.403 0 -76498.403 811.73171 4500 0 -76498.403 0 -76498.403 811.71144 4600 0 -76498.403 0 -76498.403 811.70766 4700 0 -76498.403 0 -76498.403 811.71362 4800 0 -76498.403 0 -76498.403 811.70832 4900 0 -76498.403 0 -76498.403 811.71082 5000 0 -76498.403 0 -76498.403 811.74323 5100 0 -76498.403 0 -76498.403 811.70876 5200 0 -76498.403 0 -76498.403 811.71057 5300 0 -76498.403 0 -76498.403 811.75037 5371 0 -76498.403 0 -76498.403 811.70371 Loop time of 95.5603 on 32 procs for 5371 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76351.8094067 -76498.4033232 -76498.4033232 Force two-norm initial, final = 68.0929 9.21659e-05 Force max component initial, final = 5.77282 2.8472e-05 Final line search alpha, max atom move = 1 2.8472e-05 Iterations, force evaluations = 5371 22057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.305 | 78.198 | 87.33 | 122.0 | 81.83 Neigh | 0.001667 | 0.0036563 | 0.0045118 | 1.5 | 0.00 Comm | 6.2013 | 14.121 | 33.118 | 255.3 | 14.78 Output | 0.0052121 | 0.005322 | 0.0057585 | 0.1 | 0.01 Modify | 0.033038 | 0.042585 | 0.055288 | 2.8 | 0.04 Other | | 3.19 | | | 3.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34060.5 ave 39730 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089936 Ave neighs/atom = 126.15 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 5371 0 -76498.403 0 -76498.403 811.70371 5373 0 -76498.403 0 -76498.403 811.70376 Loop time of 0.0344572 on 32 procs for 2 steps with 8640 atoms 62.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.4033232 -76498.4033232 -76498.4033232 Force two-norm initial, final = 9.21659e-05 8.13936e-05 Force max component initial, final = 2.8472e-05 2.2109e-05 Final line search alpha, max atom move = 1 2.2109e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013076 | 0.018266 | 0.020287 | 1.9 | 53.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013578 | 0.0032267 | 0.0081506 | 4.3 | 9.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 1.0513e-05 | 1.9073e-05 | 0.1 | 0.03 Other | | 0.01295 | | | 37.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.5 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5373 0 -76498.403 0 -76498.403 811.70376 152119.73 5400 0 -76498.609 0 -76498.609 12.482269 152164.89 5500 0 -76498.611 0 -76498.611 -1.286442 152165.07 5600 0 -76498.611 0 -76498.611 8.8999159 152164.39 5700 0 -76498.612 0 -76498.612 -0.041297345 152164.96 5800 0 -76498.612 0 -76498.612 0.46892308 152164.9 5900 0 -76498.612 0 -76498.612 -1.0921526 152164.98 6000 0 -76498.612 0 -76498.612 -2.3825774 152165.16 6100 0 -76498.612 0 -76498.612 0.16263815 152165.04 6200 0 -76498.612 0 -76498.612 5.8512581 152164.8 6300 0 -76498.612 0 -76498.612 -0.070992423 152165.12 6400 0 -76498.612 0 -76498.612 -1.597257 152165.21 6500 0 -76498.612 0 -76498.612 -0.11423086 152165.14 6600 0 -76498.612 0 -76498.612 -3.6308166 152165.32 6700 0 -76498.613 0 -76498.613 -0.72223067 152165.49 6800 0 -76498.613 0 -76498.613 0.0050623745 152165.46 6900 0 -76498.613 0 -76498.613 0.031383172 152165.46 7000 0 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0 -76498.613 0.063007291 152165.43 31100 0 -76498.613 0 -76498.613 -0.017306161 152165.43 31200 0 -76498.613 0 -76498.613 0.0040988508 152165.43 31300 0 -76498.613 0 -76498.613 -0.037568554 152165.44 31400 0 -76498.613 0 -76498.613 0.22835396 152165.42 31500 0 -76498.613 0 -76498.613 -0.007428773 152165.43 31600 0 -76498.613 0 -76498.613 0.016128671 152165.43 31700 0 -76498.613 0 -76498.613 -0.005413717 152165.43 31800 0 -76498.613 0 -76498.613 -0.004615449 152165.43 31900 0 -76498.613 0 -76498.613 0.025421646 152165.43 32000 0 -76498.613 0 -76498.613 -0.016307949 152165.43 32100 0 -76498.613 0 -76498.613 0.06160999 152165.43 32200 0 -76498.613 0 -76498.613 0.0068689271 152165.43 32300 0 -76498.613 0 -76498.613 -0.020914819 152165.43 32400 0 -76498.613 0 -76498.613 0.022367781 152165.43 32500 0 -76498.613 0 -76498.613 0.0014031059 152165.43 32600 0 -76498.613 0 -76498.613 0.020000318 152165.43 32700 0 -76498.613 0 -76498.613 -0.0025144489 152165.43 32800 0 -76498.613 0 -76498.613 -0.0076278893 152165.43 32900 0 -76498.613 0 -76498.613 0.00056067809 152165.43 33000 0 -76498.613 0 -76498.613 -0.0017914155 152165.43 33100 0 -76498.613 0 -76498.613 0.010057759 152165.43 33200 0 -76498.613 0 -76498.613 -0.010778236 152165.43 33300 0 -76498.613 0 -76498.613 0.043389565 152165.43 33380 0 -76498.613 0 -76498.613 -0.057644995 152165.44 Loop time of 352.056 on 32 procs for 28007 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.4033232 -76498.6133608 -76498.6133608 Force two-norm initial, final = 352.281 0.00960781 Force max component initial, final = 336.254 0.00630401 Final line search alpha, max atom move = 0.000123884 7.80967e-07 Iterations, force evaluations = 28007 67983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.18 | 247.41 | 267.62 | 145.6 | 70.27 Neigh | 18.548 | 40.493 | 47.994 | 159.4 | 11.50 Comm | 23.186 | 46.605 | 106.92 | 443.4 | 13.24 Output | 0.027611 | 0.02797 | 0.030189 | 0.3 | 0.01 Modify | 0.10218 | 0.14802 | 0.20478 | 8.3 | 0.04 Other | | 17.38 | | | 4.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2514.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 22374 Dangerous builds = 16689 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33380 0 -76498.613 0 -76498.613 -0.057644995 152165.44 33400 0 -76498.613 0 -76498.613 -0.0049620866 152165.43 33500 0 -76498.613 0 -76498.613 0.0073426531 152165.43 33600 0 -76498.613 0 -76498.613 -0.041024529 152165.44 33700 0 -76498.613 0 -76498.613 0.017000528 152165.43 33800 0 -76498.613 0 -76498.613 -0.046486156 152165.44 33900 0 -76498.613 0 -76498.613 -0.0084168238 152165.43 34000 0 -76498.613 0 -76498.613 0.0090867856 152165.43 34100 0 -76498.613 0 -76498.613 0.10894225 152165.43 34200 0 -76498.613 0 -76498.613 -0.0048398241 152165.43 34300 0 -76498.613 0 -76498.613 0.00096729976 152165.43 34400 0 -76498.613 0 -76498.613 -0.0029854823 152165.43 34500 0 -76498.613 0 -76498.613 -0.001256711 152165.43 34512 0 -76498.613 0 -76498.613 -0.11357443 152165.44 Loop time of 13.3641 on 32 procs for 1132 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.6133608 -76498.6133609 -76498.6133609 Force two-norm initial, final = 0.00960683 0.0254606 Force max component initial, final = 0.00630027 0.0248613 Final line search alpha, max atom move = 3.51873e-05 8.74802e-07 Iterations, force evaluations = 1132 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.687 | 9.923 | 10.872 | 35.4 | 74.25 Neigh | 0.3949 | 0.86232 | 1.0217 | 23.2 | 6.45 Comm | 0.84993 | 1.8016 | 4.2035 | 90.7 | 13.48 Output | 0.0011361 | 0.0011675 | 0.001266 | 0.1 | 0.01 Modify | 0.0039589 | 0.0059064 | 0.0081406 | 1.6 | 0.04 Other | | 0.7702 | | | 5.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2514.25 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34074.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 476 Dangerous builds = 291 print "GAMMA: $a $b ${ener}" GAMMA: 3 34 -76498.6133608803 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 35*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-35y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76361.147 0 -76361.147 439.21411 100 0 -76477.816 0 -76477.816 -3333.3761 200 0 -76493.807 0 -76493.807 -4188.5514 300 0 -76495.834 0 -76495.834 -2992.3564 400 0 -76497.787 0 -76497.787 133.70371 500 0 -76497.816 0 -76497.816 171.15203 600 0 -76497.88 0 -76497.88 282.58889 700 0 -76497.967 0 -76497.967 540.72777 800 0 -76497.976 0 -76497.976 574.87285 900 0 -76497.987 0 -76497.987 640.24767 1000 0 -76497.989 0 -76497.989 666.78296 1100 0 -76497.993 0 -76497.993 699.55965 1200 0 -76497.996 0 -76497.996 758.9602 1300 0 -76497.999 0 -76497.999 757.35466 1400 0 -76497.999 0 -76497.999 768.90498 1500 0 -76497.999 0 -76497.999 777.72884 1600 0 -76498 0 -76498 789.619 1700 0 -76498 0 -76498 792.95673 1800 0 -76498 0 -76498 796.15262 1900 0 -76498 0 -76498 807.39272 2000 0 -76498 0 -76498 805.79112 2100 0 -76498 0 -76498 812.26159 2200 0 -76498 0 -76498 815.05184 2300 0 -76498 0 -76498 815.36973 2400 0 -76498 0 -76498 815.53289 2500 0 -76498 0 -76498 816.1689 2600 0 -76498 0 -76498 817.02278 2700 0 -76498 0 -76498 817.20925 2800 0 -76498 0 -76498 817.33523 2900 0 -76498 0 -76498 817.3932 3000 0 -76498 0 -76498 817.40282 3100 0 -76498 0 -76498 817.54783 3200 0 -76498 0 -76498 818.09202 3300 0 -76498 0 -76498 818.03427 3400 0 -76498 0 -76498 817.98565 3500 0 -76498 0 -76498 817.95238 3600 0 -76498 0 -76498 817.90652 3700 0 -76498 0 -76498 817.86249 3800 0 -76498 0 -76498 817.84238 3889 0 -76498 0 -76498 817.84494 Loop time of 79.4039 on 32 procs for 3889 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76361.1466685 -76498.0003464 -76498.0003464 Force two-norm initial, final = 54.9642 9.98636e-05 Force max component initial, final = 4.14354 1.51774e-05 Final line search alpha, max atom move = 1 1.51774e-05 Iterations, force evaluations = 3889 18439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.799 | 65.104 | 72.581 | 111.3 | 81.99 Neigh | 0.0016589 | 0.0036548 | 0.0045187 | 1.5 | 0.00 Comm | 5.2193 | 11.678 | 27.6 | 233.6 | 14.71 Output | 0.0037131 | 0.0037977 | 0.0041237 | 0.1 | 0.00 Modify | 0.026429 | 0.033719 | 0.04296 | 2.5 | 0.04 Other | | 2.58 | | | 3.25 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34059.8 ave 39707 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089912 Ave neighs/atom = 126.147 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3889 0 -76498 0 -76498 817.84494 3890 0 -76498 0 -76498 817.84387 Loop time of 0.025887 on 32 procs for 1 steps with 8640 atoms 50.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0003464 -76498.0003464 -76498.0003464 Force two-norm initial, final = 9.98636e-05 9.93503e-05 Force max component initial, final = 1.51774e-05 1.64014e-05 Final line search alpha, max atom move = 1 1.64014e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080128 | 0.011267 | 0.012502 | 1.5 | 43.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085115 | 0.0020005 | 0.00508 | 3.4 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.1004e-06 | 1.2159e-05 | 0.1 | 0.03 Other | | 0.01261 | | | 48.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2503.88 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39744 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3890 0 -76498 0 -76498 817.84387 152119.73 3900 0 -76498.207 0 -76498.207 0.2027467 152164.86 4000 0 -76498.21 0 -76498.21 0.30140456 152164.91 4100 0 -76498.21 0 -76498.21 0.52686419 152164.66 4200 0 -76498.21 0 -76498.21 0.28368882 152164.76 4300 0 -76498.211 0 -76498.211 0.46366911 152164.81 4400 0 -76498.211 0 -76498.211 0.21666962 152164.64 4500 0 -76498.211 0 -76498.211 0.28418524 152164.78 4600 0 -76498.211 0 -76498.211 1.5183321 152164.65 4700 0 -76498.211 0 -76498.211 -1.7970374 152164.91 4800 0 -76498.211 0 -76498.211 2.62014 152164.92 4900 0 -76498.211 0 -76498.211 0.096962645 152164.91 5000 0 -76498.211 0 -76498.211 -0.095075913 152164.91 5100 0 -76498.211 0 -76498.211 -0.21231083 152164.91 5200 0 -76498.211 0 -76498.211 -1.5154817 152164.96 5300 0 -76498.211 0 -76498.211 -0.44339109 152164.93 5400 0 -76498.211 0 -76498.211 0.15620213 152164.93 5500 0 -76498.211 0 -76498.211 -1.4122438 152165 5600 0 -76498.211 0 -76498.211 -0.063471045 152164.95 5700 0 -76498.211 0 -76498.211 -3.1406929 152165.11 5800 0 -76498.211 0 -76498.211 1.1252117 152164.89 5900 0 -76498.211 0 -76498.211 -0.55080021 152164.99 6000 0 -76498.211 0 -76498.211 1.7570459 152164.87 6100 0 -76498.211 0 -76498.211 3.0824515 152164.81 6200 0 -76498.211 0 -76498.211 1.1814501 152164.94 6300 0 -76498.211 0 -76498.211 -0.63380003 152165.11 6400 0 -76498.211 0 -76498.211 -0.0088453897 152165.07 6500 0 -76498.211 0 -76498.211 0.15432866 152165.08 6600 0 -76498.211 0 -76498.211 0.0029100807 152165.09 6700 0 -76498.211 0 -76498.211 -0.008469205 152165.09 6800 0 -76498.211 0 -76498.211 -1.7535421 152165.18 6900 0 -76498.211 0 -76498.211 -3.2964162 152165.28 7000 0 -76498.211 0 -76498.211 0.31350196 152165.08 7100 0 -76498.212 0 -76498.212 -1.0440765 152165.24 7200 0 -76498.212 0 -76498.212 -0.0028745698 152165.18 7300 0 -76498.212 0 -76498.212 -1.211899 152165.25 7400 0 -76498.212 0 -76498.212 -0.13023537 152165.19 7500 0 -76498.212 0 -76498.212 -0.62833659 152165.21 7600 0 -76498.212 0 -76498.212 0.00045078411 152165.18 7700 0 -76498.212 0 -76498.212 0.066128773 152165.17 7800 0 -76498.212 0 -76498.212 0.81403748 152165.13 7900 0 -76498.212 0 -76498.212 0.18432038 152165.16 8000 0 -76498.212 0 -76498.212 -0.13436567 152165.18 8100 0 -76498.212 0 -76498.212 -0.083735088 152165.17 8200 0 -76498.212 0 -76498.212 -0.083984462 152165.17 8300 0 -76498.212 0 -76498.212 -0.54450032 152165.19 8400 0 -76498.212 0 -76498.212 -0.57960341 152165.19 8500 0 -76498.212 0 -76498.212 -0.13765831 152165.17 8600 0 -76498.212 0 -76498.212 -0.058950536 152165.17 8700 0 -76498.212 0 -76498.212 0.45517938 152165.14 8800 0 -76498.212 0 -76498.212 -0.95620928 152165.22 8900 0 -76498.212 0 -76498.212 -1.3920328 152165.24 9000 0 -76498.212 0 -76498.212 -0.14443096 152165.17 9100 0 -76498.212 0 -76498.212 -0.70451015 152165.19 9200 0 -76498.212 0 -76498.212 -0.079162521 152165.16 9300 0 -76498.212 0 -76498.212 -0.32014544 152165.17 9400 0 -76498.212 0 -76498.212 -1.3750815 152165.23 9500 0 -76498.212 0 -76498.212 -0.22479847 152165.16 9600 0 -76498.212 0 -76498.212 -0.049893295 152165.15 9634 0 -76461.531 0 -76461.531 -334.88629 152165.16 Loop time of 87.7579 on 32 procs for 5744 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0003464 -76498.2116982 -76461.5307061 Force two-norm initial, final = 353.605 57.6192 Force max component initial, final = 337.726 41.8936 Final line search alpha, max atom move = 2.95337e-06 0.000123727 Iterations, force evaluations = 5744 16290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.314 | 59.746 | 63.967 | 62.5 | 68.08 Neigh | 5.7116 | 12.452 | 14.785 | 88.2 | 14.19 Comm | 5.8564 | 11.42 | 25.992 | 216.6 | 13.01 Output | 0.0055723 | 0.0056828 | 0.0061657 | 0.1 | 0.01 Modify | 0.02346 | 0.034258 | 0.046779 | 4.2 | 0.04 Other | | 4.099 | | | 4.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2502.38 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34056.6 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089810 Ave neighs/atom = 126.135 Neighbor list builds = 6890 Dangerous builds = 5678 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9634 0 -76498.212 0 -76498.212 -0.17256677 152165.16 9700 0 -76498.212 0 -76498.212 0.0047523117 152165.15 9800 0 -76498.212 0 -76498.212 0.071184664 152165.15 9900 0 -76498.212 0 -76498.212 0.077273345 152165.15 10000 0 -76498.212 0 -76498.212 -0.25942576 152165.17 10100 0 -76498.212 0 -76498.212 -0.30973343 152165.17 10200 0 -76498.212 0 -76498.212 -0.83803286 152165.19 10300 0 -76498.212 0 -76498.212 0.075512246 152165.14 10400 0 -76498.212 0 -76498.212 -0.91443888 152165.07 10500 0 -76498.212 0 -76498.212 -0.014326314 152165.09 10600 0 -76498.212 0 -76498.212 0.32712435 152165.07 10700 0 -76498.212 0 -76498.212 -0.035530661 152165.09 10800 0 -76498.212 0 -76498.212 -0.10872316 152165.1 10900 0 -76498.212 0 -76498.212 -0.045529334 152165.09 11000 0 -76498.212 0 -76498.212 -0.026154659 152165.09 11100 0 -76498.212 0 -76498.212 -0.1643801 152165.1 11200 0 -76498.212 0 -76498.212 0.10950522 152165.09 11300 0 -76498.212 0 -76498.212 -0.41941042 152165.11 11400 0 -76498.212 0 -76498.212 -0.15028548 152165.12 11500 0 -76498.212 0 -76498.212 0.098891924 152165.11 11600 0 -76498.212 0 -76498.212 0.23171267 152165.1 11700 0 -76498.212 0 -76498.212 -0.037382165 152165.12 11800 0 -76498.212 0 -76498.212 0.0049473582 152165.11 11900 0 -76498.212 0 -76498.212 -0.097308513 152165.12 12000 0 -76498.212 0 -76498.212 -0.061712321 152165.12 12100 0 -76498.212 0 -76498.212 0.15893384 152165.1 12200 0 -76498.212 0 -76498.212 0.049617184 152165.11 12300 0 -76498.212 0 -76498.212 -0.0012445911 152165.11 12400 0 -76498.212 0 -76498.212 -0.0052229294 152165.11 12500 0 -76498.212 0 -76498.212 0.055593675 152165.11 12600 0 -76498.212 0 -76498.212 -0.0015901159 152165.11 12633 0 -76498.212 0 -76498.212 0.016849052 152165.11 Loop time of 45.3743 on 32 procs for 2999 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.2116982 -76498.2118591 -76498.2118591 Force two-norm initial, final = 0.0488031 0.0512754 Force max component initial, final = 0.0346273 0.0397802 Final line search alpha, max atom move = 2.36919e-05 9.4247e-07 Iterations, force evaluations = 2999 9226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.176 | 33.336 | 36.282 | 61.9 | 73.47 Neigh | 1.6509 | 3.5973 | 4.27 | 47.4 | 7.93 Comm | 2.9638 | 6.0965 | 14.298 | 167.6 | 13.44 Output | 0.0029132 | 0.0029679 | 0.0032017 | 0.1 | 0.01 Modify | 0.013063 | 0.019648 | 0.027561 | 3.1 | 0.04 Other | | 2.322 | | | 5.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2502.38 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34072.5 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090320 Ave neighs/atom = 126.194 Neighbor list builds = 1990 Dangerous builds = 1379 print "GAMMA: $a $b ${ener}" GAMMA: 3 35 -76498.2118590643 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 36*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-36y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76367.6 0 -76367.6 3.5872156 100 0 -76473.355 0 -76473.355 -3190.8899 200 0 -76493.34 0 -76493.34 -4136.6618 300 0 -76495.121 0 -76495.121 -3148.6398 400 0 -76497.411 0 -76497.411 517.32111 500 0 -76497.457 0 -76497.457 586.92991 600 0 -76497.485 0 -76497.485 604.60882 700 0 -76497.511 0 -76497.511 640.37618 800 0 -76497.52 0 -76497.52 659.36006 900 0 -76497.526 0 -76497.526 672.27822 1000 0 -76497.558 0 -76497.558 793.91517 1100 0 -76497.561 0 -76497.561 801.78035 1200 0 -76497.561 0 -76497.561 805.7096 1300 0 -76497.562 0 -76497.562 813.72536 1400 0 -76497.562 0 -76497.562 815.68943 1500 0 -76497.563 0 -76497.563 823.44784 1600 0 -76497.563 0 -76497.563 823.50242 1700 0 -76497.563 0 -76497.563 822.77689 1800 0 -76497.563 0 -76497.563 822.41866 1900 0 -76497.563 0 -76497.563 822.12164 2000 0 -76497.563 0 -76497.563 822.47691 2100 0 -76497.563 0 -76497.563 822.32368 2200 0 -76497.563 0 -76497.563 821.9709 2300 0 -76497.563 0 -76497.563 821.8932 2400 0 -76497.563 0 -76497.563 821.87434 2500 0 -76497.563 0 -76497.563 821.8258 2600 0 -76497.563 0 -76497.563 821.80328 2700 0 -76497.563 0 -76497.563 821.91133 2800 0 -76497.563 0 -76497.563 821.89428 2900 0 -76497.563 0 -76497.563 821.87747 3000 0 -76497.563 0 -76497.563 821.27783 3100 0 -76497.563 0 -76497.563 821.74528 3200 0 -76497.563 0 -76497.563 821.73815 3300 0 -76497.563 0 -76497.563 821.74742 3400 0 -76497.563 0 -76497.563 821.76138 3500 0 -76497.563 0 -76497.563 821.73358 3600 0 -76497.563 0 -76497.563 821.75402 3700 0 -76497.563 0 -76497.563 821.75318 3770 0 -76497.563 0 -76497.563 821.74868 Loop time of 67.0097 on 32 procs for 3770 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76367.5998422 -76497.5628877 -76497.5628877 Force two-norm initial, final = 44.9609 9.84425e-05 Force max component initial, final = 3.71591 1.45276e-05 Final line search alpha, max atom move = 1 1.45276e-05 Iterations, force evaluations = 3770 15467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.383 | 54.928 | 61.284 | 102.2 | 81.97 Neigh | 0.0024769 | 0.0054634 | 0.0067029 | 1.9 | 0.01 Comm | 4.3242 | 9.8582 | 23.345 | 214.3 | 14.71 Output | 0.0035388 | 0.003644 | 0.0039511 | 0.1 | 0.01 Modify | 0.021933 | 0.029846 | 0.038452 | 3.1 | 0.04 Other | | 2.185 | | | 3.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2518 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34080 ave 39679 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3770 0 -76497.563 0 -76497.563 821.74868 3771 0 -76497.563 0 -76497.563 821.75174 Loop time of 0.0259152 on 32 procs for 1 steps with 8640 atoms 50.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5628877 -76497.5628877 -76497.5628877 Force two-norm initial, final = 9.84425e-05 9.16379e-05 Force max component initial, final = 1.45276e-05 1.41022e-05 Final line search alpha, max atom move = 1 1.41022e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080769 | 0.01133 | 0.01257 | 1.5 | 43.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078893 | 0.0019458 | 0.0050287 | 3.4 | 7.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 6.8545e-06 | 1.1921e-05 | 0.1 | 0.03 Other | | 0.01263 | | | 48.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2493.88 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3771 0 -76497.563 0 -76497.563 821.75174 152119.73 3800 0 -76497.771 0 -76497.771 -23.319907 152165.8 3900 0 -76497.773 0 -76497.773 -3.1100844 152165.6 4000 0 -76497.773 0 -76497.773 0.26579159 152165.35 4100 0 -76497.774 0 -76497.774 -0.69830362 152165.64 4200 0 -76497.774 0 -76497.774 3.7860521 152165.54 4300 0 -76497.774 0 -76497.774 -0.12432173 152165.58 4400 0 -76497.774 0 -76497.774 0.70412373 152165.56 4500 0 -76497.774 0 -76497.774 2.671495 152165.45 4600 0 -76497.774 0 -76497.774 -0.25135606 152165.61 4700 0 -76497.774 0 -76497.774 -1.5910944 152165.66 4800 0 -76497.774 0 -76497.774 -0.44288826 152165.62 4900 0 -76497.774 0 -76497.774 -2.7500964 152165.68 5000 0 -76497.775 0 -76497.775 -6.5514589 152166.2 5100 0 -76497.775 0 -76497.775 0.24015881 152165.89 5200 0 -76497.775 0 -76497.775 -0.68867754 152165.95 5300 0 -76497.775 0 -76497.775 0.066638743 152166.11 5400 0 -76497.775 0 -76497.775 0.23487763 152166.08 5500 0 -76497.775 0 -76497.775 0.064704326 152166.09 5600 0 -76497.775 0 -76497.775 -0.056204429 152166.08 5700 0 -76497.775 0 -76497.775 -2.3806418 152166.19 5800 0 -76497.775 0 -76497.775 0.14219252 152166.09 5900 0 -76497.775 0 -76497.775 1.8244216 152165.97 6000 0 -76497.775 0 -76497.775 -0.092967751 152166.08 6100 0 -76497.775 0 -76497.775 0.2784893 152166.07 6200 0 -76497.775 0 -76497.775 -12.344882 152167.33 6300 0 -76497.775 0 -76497.775 -0.070188419 152166.11 6400 0 -76497.775 0 -76497.775 -0.046698994 152166.13 6500 0 -76497.775 0 -76497.775 -0.011404829 152166.13 6600 0 -76497.775 0 -76497.775 -0.076470245 152166.14 6700 0 -76497.775 0 -76497.775 0.48190985 152166.12 6800 0 -76497.775 0 -76497.775 1.7258766 152166.05 6900 0 -76497.775 0 -76497.775 0.033901177 152166.14 7000 0 -76497.775 0 -76497.775 -0.3713149 152166.16 7100 0 -76497.775 0 -76497.775 -0.3920319 152166.16 7200 0 -76497.775 0 -76497.775 -0.084774876 152166.14 7300 0 -76497.775 0 -76497.775 -0.091930103 152166.14 7400 0 -76497.775 0 -76497.775 -0.64079571 152166.17 7500 0 -76497.775 0 -76497.775 -0.91887738 152166.18 7588 0 -76497.775 0 -76497.775 -3.111666 152166.3 Loop time of 64.5876 on 32 procs for 3817 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5628877 -76497.7754927 -76497.7754927 Force two-norm initial, final = 354.446 0.513782 Force max component initial, final = 338.661 0.331587 Final line search alpha, max atom move = 9.5215e-07 3.15721e-07 Iterations, force evaluations = 3817 12475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.14 | 45.365 | 48.918 | 61.8 | 70.24 Neigh | 3.4977 | 7.6239 | 9.0551 | 69.0 | 11.80 Comm | 4.2194 | 8.4583 | 19.506 | 192.0 | 13.10 Output | 0.0036523 | 0.0037319 | 0.0040483 | 0.1 | 0.01 Modify | 0.017632 | 0.02643 | 0.036934 | 4.1 | 0.04 Other | | 3.11 | | | 4.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2492.62 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 4220 Dangerous builds = 3379 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7588 0 -76497.775 0 -76497.775 -3.111666 152166.3 7600 0 -76497.775 0 -76497.775 -0.084575958 152166.13 7700 0 -76497.775 0 -76497.775 0.023823766 152166.13 7800 0 -76497.775 0 -76497.775 -0.057482517 152166.13 7900 0 -76497.775 0 -76497.775 -0.040249907 152166.13 8000 0 -76497.775 0 -76497.775 0.032662633 152166.13 8100 0 -76497.775 0 -76497.775 0.74119791 152166.09 8200 0 -76497.775 0 -76497.775 -0.0059506344 152166.13 8300 0 -76497.775 0 -76497.775 -0.0086944086 152166.13 8400 0 -76497.775 0 -76497.775 0.0026697767 152166.13 8500 0 -76497.775 0 -76497.775 -0.41653045 152166.15 8600 0 -76497.776 0 -76497.776 0.016563174 152166.12 8700 0 -76497.776 0 -76497.776 0.099457256 152166.12 8800 0 -76497.776 0 -76497.776 -0.31548617 152166.14 8900 0 -76497.776 0 -76497.776 -0.025067935 152166.13 9000 0 -76497.776 0 -76497.776 -0.44490571 152166.15 9100 0 -76497.776 0 -76497.776 -0.4597439 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-76497.776 -0.00080971174 152166.08 31200 0 -76497.776 0 -76497.776 -0.0044988272 152166.08 31300 0 -76497.776 0 -76497.776 0.015824379 152166.07 31400 0 -76497.776 0 -76497.776 -0.0033736863 152166.08 31500 0 -76497.776 0 -76497.776 -0.20927431 152166.09 31600 0 -76497.776 0 -76497.776 -0.014070234 152166.08 31700 0 -76497.776 0 -76497.776 -0.00075575171 152166.08 31800 0 -76497.776 0 -76497.776 -0.15195003 152166.08 31900 0 -76497.776 0 -76497.776 -0.013600193 152166.08 32000 0 -76497.776 0 -76497.776 -0.025856445 152166.08 32100 0 -76497.776 0 -76497.776 0.0077502075 152166.08 32200 0 -76497.776 0 -76497.776 0.043958883 152166.07 32300 0 -76497.776 0 -76497.776 -0.031348741 152166.08 32400 0 -76497.776 0 -76497.776 0.0014790159 152166.08 32500 0 -76497.776 0 -76497.776 -0.011440247 152166.08 32600 0 -76497.776 0 -76497.776 -0.0021499492 152166.08 32700 0 -76497.776 0 -76497.776 0.0092944111 152166.08 32800 0 -76497.776 0 -76497.776 0.0041459706 152166.08 32900 0 -76497.776 0 -76497.776 -0.00091983471 152166.08 33000 0 -76497.776 0 -76497.776 0.053055545 152166.07 33100 0 -76497.776 0 -76497.776 0.013048939 152166.08 33200 0 -76497.776 0 -76497.776 -0.072111056 152166.08 33300 0 -76497.776 0 -76497.776 0.010842436 152166.08 33400 0 -76497.776 0 -76497.776 0.001285165 152166.08 33500 0 -76497.776 0 -76497.776 0.04545398 152166.08 33600 0 -76497.776 0 -76497.776 0.00029195677 152166.08 33700 0 -76497.776 0 -76497.776 -0.0018253507 152166.08 33800 0 -76497.776 0 -76497.776 -0.26778759 152166.09 33900 0 -76497.776 0 -76497.776 0.13895455 152166.07 34000 0 -76497.776 0 -76497.776 0.0014632962 152166.08 34100 0 -76497.776 0 -76497.776 0.011722652 152166.08 34200 0 -76497.776 0 -76497.776 -0.0013621047 152166.08 34300 0 -76497.776 0 -76497.776 0.00046393747 152166.08 34400 0 -76497.776 0 -76497.776 -0.22879998 152166.09 34447 0 -76497.776 0 -76497.776 -0.015869092 152166.08 Loop time of 355.714 on 32 procs for 26859 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.7754927 -76497.7755577 -76497.7755577 Force two-norm initial, final = 0.513795 0.00676727 Force max component initial, final = 0.33139 0.00416233 Final line search alpha, max atom move = 0.000320712 1.33491e-06 Iterations, force evaluations = 26859 64534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.07 | 238.21 | 254.13 | 114.8 | 66.97 Neigh | 25.264 | 55.081 | 65.472 | 185.5 | 15.48 Comm | 23.618 | 45.388 | 102.27 | 426.7 | 12.76 Output | 0.03236 | 0.033764 | 0.037695 | 0.5 | 0.01 Modify | 0.092052 | 0.13541 | 0.18637 | 8.8 | 0.04 Other | | 16.87 | | | 4.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2492.62 ave 2955 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 30486 Dangerous builds = 27330 print "GAMMA: $a $b ${ener}" GAMMA: 3 36 -76497.7755577377 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 37*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-37y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.224 0 -76371.224 -351.83258 100 0 -76470.733 0 -76470.733 -3203.0305 200 0 -76492.161 0 -76492.161 -4211.6248 300 0 -76494.02 0 -76494.02 -3521.2736 400 0 -76496.729 0 -76496.729 -268.20804 500 0 -76497.038 0 -76497.038 813.83911 600 0 -76497.05 0 -76497.05 810.25462 700 0 -76497.058 0 -76497.058 808.24849 800 0 -76497.085 0 -76497.085 824.22086 900 0 -76497.087 0 -76497.087 829.82181 1000 0 -76497.088 0 -76497.088 831.38147 1100 0 -76497.09 0 -76497.09 831.55247 1200 0 -76497.09 0 -76497.09 831.64837 1300 0 -76497.09 0 -76497.09 831.75208 1400 0 -76497.09 0 -76497.09 828.78508 1500 0 -76497.09 0 -76497.09 828.1882 1600 0 -76497.09 0 -76497.09 827.80742 1700 0 -76497.09 0 -76497.09 827.5688 1800 0 -76497.09 0 -76497.09 827.29153 1900 0 -76497.09 0 -76497.09 826.72593 2000 0 -76497.09 0 -76497.09 826.91567 2100 0 -76497.09 0 -76497.09 826.63755 2200 0 -76497.09 0 -76497.09 826.56159 2300 0 -76497.09 0 -76497.09 826.39083 2400 0 -76497.09 0 -76497.09 826.41434 2500 0 -76497.09 0 -76497.09 826.34957 2600 0 -76497.09 0 -76497.09 826.38792 2700 0 -76497.09 0 -76497.09 826.32499 2800 0 -76497.09 0 -76497.09 826.36676 2900 0 -76497.09 0 -76497.09 826.29995 3000 0 -76497.09 0 -76497.09 826.31162 3100 0 -76497.09 0 -76497.09 826.27439 3200 0 -76497.09 0 -76497.09 826.29901 3300 0 -76497.09 0 -76497.09 826.28474 3400 0 -76497.09 0 -76497.09 826.26358 3500 0 -76497.09 0 -76497.09 826.25059 3600 0 -76497.09 0 -76497.09 826.25878 3700 0 -76497.09 0 -76497.09 826.26202 3737 0 -76497.09 0 -76497.09 826.26618 Loop time of 54.3796 on 32 procs for 3737 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.2241332 -76497.0904069 -76497.0904069 Force two-norm initial, final = 39.9033 9.908e-05 Force max component initial, final = 3.71591 1.2448e-05 Final line search alpha, max atom move = 1 1.2448e-05 Iterations, force evaluations = 3737 12546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.009 | 44.516 | 49.508 | 91.8 | 81.86 Neigh | 0.0025089 | 0.0054968 | 0.0067115 | 1.9 | 0.01 Comm | 3.6638 | 8.0445 | 19.066 | 195.5 | 14.79 Output | 0.0035491 | 0.0036261 | 0.0039582 | 0.1 | 0.01 Modify | 0.01942 | 0.026488 | 0.033844 | 2.5 | 0.05 Other | | 1.784 | | | 3.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2600.75 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.4 ave 39693 max 17968 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090605 Ave neighs/atom = 126.227 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3737 0 -76497.09 0 -76497.09 826.26618 3739 0 -76497.09 0 -76497.09 826.26428 Loop time of 0.0340691 on 32 procs for 2 steps with 8640 atoms 61.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0904069 -76497.0904069 -76497.0904069 Force two-norm initial, final = 9.908e-05 4.02966e-05 Force max component initial, final = 1.2448e-05 4.78436e-06 Final line search alpha, max atom move = 1 4.78436e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013224 | 0.018323 | 0.020119 | 1.9 | 53.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014231 | 0.0031776 | 0.0080376 | 4.3 | 9.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 1.289e-05 | 1.9789e-05 | 0.1 | 0.04 Other | | 0.01256 | | | 36.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2514.25 ave 2955 max 1565 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39742 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3739 0 -76497.09 0 -76497.09 826.26428 152119.73 3800 0 -76497.3 0 -76497.3 6.0017994 152165.4 3900 0 -76497.301 0 -76497.301 -0.74378208 152165.5 4000 0 -76497.302 0 -76497.302 0.21279751 152165.73 4100 0 -76497.302 0 -76497.302 -5.3107033 152165.91 4200 0 -76497.302 0 -76497.302 0.078350062 152165.68 4300 0 -76497.302 0 -76497.302 -0.0013968848 152165.71 4400 0 -76497.302 0 -76497.302 0.13631037 152165.8 4500 0 -76497.302 0 -76497.302 -0.18592923 152165.77 4600 0 -76497.302 0 -76497.302 -10.076035 152165.83 4700 0 -76497.303 0 -76497.303 -4.4998624 152166.27 4800 0 -76497.303 0 -76497.303 -0.11202153 152166.03 4900 0 -76497.303 0 -76497.303 -0.094261552 152166 5000 0 -76497.303 0 -76497.303 -0.037910864 152166.03 5100 0 -76497.303 0 -76497.303 0.16546433 152166.09 5200 0 -76497.303 0 -76497.303 -1.3165328 152166.1 5300 0 -76497.303 0 -76497.303 -2.7122949 152166.18 5400 0 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-76497.305 8.7855409e-05 152166.72 31400 0 -76497.305 0 -76497.305 -0.11073953 152166.72 31495 0 -76497.305 0 -76497.305 6.2365744e-05 152166.71 Loop time of 394.43 on 32 procs for 27756 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.0904069 -76497.3046402 -76497.3046402 Force two-norm initial, final = 355.202 6.19864e-05 Force max component initial, final = 339.569 2.12296e-05 Final line search alpha, max atom move = 1 2.12296e-05 Iterations, force evaluations = 27756 76105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.09 | 277.25 | 299.21 | 152.0 | 70.29 Neigh | 21.309 | 46.306 | 54.981 | 169.7 | 11.74 Comm | 25.283 | 51.558 | 119.34 | 476.3 | 13.07 Output | 0.033466 | 0.035313 | 0.037709 | 0.4 | 0.01 Modify | 0.1118 | 0.17357 | 0.25166 | 10.4 | 0.04 Other | | 19.11 | | | 4.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2511.25 ave 2955 max 1558 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 25609 Dangerous builds = 21406 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31495 0 -76497.305 0 -76497.305 6.2365744e-05 152166.71 31500 0 -76497.305 0 -76497.305 0.00051267145 152166.71 31507 0 -76497.305 0 -76497.305 -9.7794962e-05 152166.71 Loop time of 0.122861 on 32 procs for 12 steps with 8640 atoms 74.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3046402 -76497.3046402 -76497.3046402 Force two-norm initial, final = 6.19867e-05 7.18365e-05 Force max component initial, final = 2.12168e-05 3.88376e-05 Final line search alpha, max atom move = 1 3.88376e-05 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063936 | 0.088754 | 0.098233 | 4.1 | 72.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067894 | 0.015492 | 0.037925 | 9.1 | 12.61 Output | 9.2983e-05 | 0.00010131 | 0.0001111 | 0.0 | 0.08 Modify | 3.4332e-05 | 6.1013e-05 | 0.00010133 | 0.3 | 0.05 Other | | 0.01845 | | | 15.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2511.25 ave 2955 max 1558 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 3 37 -76497.3046402379 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 38*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-38y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.951 0 -76372.951 -540.50229 100 0 -76465.871 0 -76465.871 -3076.4483 200 0 -76490.834 0 -76490.834 -4290.6318 300 0 -76493.336 0 -76493.336 -3541.2621 400 0 -76494.902 0 -76494.902 -2248.923 500 0 -76496.476 0 -76496.476 490.31517 600 0 -76496.561 0 -76496.561 882.60957 700 0 -76496.565 0 -76496.565 872.29131 800 0 -76496.568 0 -76496.568 865.68818 900 0 -76496.579 0 -76496.579 837.41547 1000 0 -76496.582 0 -76496.582 842.85069 1100 0 -76496.583 0 -76496.583 848.05034 1200 0 -76496.583 0 -76496.583 847.13355 1300 0 -76496.583 0 -76496.583 845.99555 1400 0 -76496.584 0 -76496.584 844.03774 1500 0 -76496.584 0 -76496.584 835.08457 1600 0 -76496.584 0 -76496.584 835.45086 1700 0 -76496.584 0 -76496.584 835.38637 1800 0 -76496.584 0 -76496.584 835.56086 1900 0 -76496.584 0 -76496.584 835.58109 2000 0 -76496.584 0 -76496.584 835.67685 2100 0 -76496.584 0 -76496.584 836.03065 2200 0 -76496.584 0 -76496.584 836.06721 2300 0 -76496.584 0 -76496.584 836.1173 2400 0 -76496.584 0 -76496.584 836.12269 2500 0 -76496.584 0 -76496.584 836.13855 2600 0 -76496.584 0 -76496.584 836.18915 2700 0 -76496.584 0 -76496.584 836.21717 2800 0 -76496.584 0 -76496.584 836.21215 2900 0 -76496.584 0 -76496.584 836.24872 3000 0 -76496.584 0 -76496.584 836.26525 3100 0 -76496.584 0 -76496.584 836.26449 3200 0 -76496.584 0 -76496.584 836.25784 3300 0 -76496.584 0 -76496.584 836.23978 3368 0 -76496.584 0 -76496.584 836.25705 Loop time of 60.4347 on 32 procs for 3368 steps with 8640 atoms 80.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.9507103 -76496.5840023 -76496.5840023 Force two-norm initial, final = 38.136 9.17852e-05 Force max component initial, final = 3.71591 2.13707e-05 Final line search alpha, max atom move = 1 2.13707e-05 Iterations, force evaluations = 3368 14085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.881 | 49.873 | 55.384 | 97.7 | 82.52 Neigh | 0.0033453 | 0.0074298 | 0.0090029 | 2.2 | 0.01 Comm | 3.7868 | 8.6996 | 21.152 | 215.0 | 14.40 Output | 0.0031455 | 0.0032088 | 0.0034578 | 0.1 | 0.01 Modify | 0.021086 | 0.028782 | 0.038743 | 2.5 | 0.05 Other | | 1.822 | | | 3.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2525.88 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39718 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090393 Ave neighs/atom = 126.203 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3368 0 -76496.584 0 -76496.584 836.25705 3370 0 -76496.584 0 -76496.584 836.25758 Loop time of 0.0349526 on 32 procs for 2 steps with 8640 atoms 59.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5840023 -76496.5840023 -76496.5840023 Force two-norm initial, final = 9.17852e-05 5.6463e-05 Force max component initial, final = 2.13707e-05 1.44161e-05 Final line search alpha, max atom move = 1 1.44161e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013323 | 0.018459 | 0.020319 | 1.9 | 52.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013659 | 0.0031393 | 0.0080893 | 4.4 | 8.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.1966e-05 | 1.9073e-05 | 0.1 | 0.03 Other | | 0.01334 | | | 38.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2524.62 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39742 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3370 0 -76496.584 0 -76496.584 836.25758 152119.73 3400 0 -76496.798 0 -76496.798 0.17051071 152165.91 3500 0 -76496.799 0 -76496.799 -14.540786 152166.73 3600 0 -76496.799 0 -76496.799 -0.6063759 152166.23 3700 0 -76496.799 0 -76496.799 -0.12345531 152166.21 3800 0 -76496.8 0 -76496.8 -0.82058781 152166.42 3900 0 -76496.8 0 -76496.8 -1.0598076 152166.52 4000 0 -76496.8 0 -76496.8 4.2662752 152166.14 4100 0 -76496.801 0 -76496.801 0.099325922 152166.74 4200 0 -76496.801 0 -76496.801 -0.62148305 152166.85 4300 0 -76496.801 0 -76496.801 -0.20344308 152166.77 4400 0 -76496.801 0 -76496.801 0.68776038 152166.76 4500 0 -76496.801 0 -76496.801 0.41956824 152166.8 4600 0 -76496.801 0 -76496.801 -0.16271703 152166.86 4700 0 -76496.801 0 -76496.801 0.47251162 152166.78 4800 0 -76496.801 0 -76496.801 -0.6101677 152166.8 4900 0 -76496.801 0 -76496.801 0.67520535 152166.78 5000 0 -76496.802 0 -76496.802 8.0022943 152166.46 5100 0 -76496.802 0 -76496.802 1.1198467 152166.77 5200 0 -76496.802 0 -76496.802 -0.27752236 152166.83 5300 0 -76496.802 0 -76496.802 -0.67416548 152166.76 5400 0 -76496.802 0 -76496.802 -0.082921259 152166.89 5500 0 -76496.802 0 -76496.802 -0.087115678 152166.9 5600 0 -76496.802 0 -76496.802 6.3994037 152166.48 5700 0 -76496.802 0 -76496.802 -0.17007348 152166.98 5800 0 -76496.802 0 -76496.802 -0.23592157 152166.98 5900 0 -76496.802 0 -76496.802 0.07250324 152166.98 6000 0 -76496.802 0 -76496.802 0.99647354 152166.93 6100 0 -76496.802 0 -76496.802 -0.060536985 152166.99 6200 0 -76496.802 0 -76496.802 0.0026822146 152167.06 6300 0 -76496.802 0 -76496.802 -0.01120249 152167.06 6400 0 -76496.802 0 -76496.802 -0.070906979 152167.09 6500 0 -76496.802 0 -76496.802 0.00090709017 152167.08 6600 0 -76496.803 0 -76496.803 -1.0322148 152167.19 6700 0 -76496.803 0 -76496.803 -0.81856845 152167.18 6800 0 -76496.803 0 -76496.803 -0.56162094 152167.19 6900 0 -76496.803 0 -76496.803 0.62724149 152167.11 7000 0 -76496.803 0 -76496.803 1.0439184 152167.08 7100 0 -76496.803 0 -76496.803 0.72736936 152167.12 7200 0 -76496.803 0 -76496.803 0.028249872 152167.15 7300 0 -76496.803 0 -76496.803 1.619268 152167.08 7400 0 -76496.803 0 -76496.803 -0.1150506 152167.18 7500 0 -76496.803 0 -76496.803 -0.5178501 152167.21 7600 0 -76496.803 0 -76496.803 0.14371808 152167.17 7700 0 -76496.803 0 -76496.803 0.25754591 152167.18 7800 0 -76496.803 0 -76496.803 0.010031115 152167.19 7900 0 -76496.803 0 -76496.803 -0.48457335 152167.26 8000 0 -76496.803 0 -76496.803 0.76322311 152167.21 8100 0 -76496.803 0 -76496.803 0.0016219608 152167.22 8200 0 -76496.803 0 -76496.803 -0.054914456 152167.22 8300 0 -76496.803 0 -76496.803 -0.018612607 152167.22 8400 0 -76496.803 0 -76496.803 -1.4985963 152167.37 8500 0 -76496.803 0 -76496.803 -1.0878737 152167.35 8600 0 -76496.803 0 -76496.803 0.37633942 152167.29 8700 0 -76496.803 0 -76496.803 -0.43120815 152167.3 8800 0 -76496.803 0 -76496.803 -0.44053527 152167.32 8900 0 -76496.804 0 -76496.804 14.462914 152166.48 9000 0 -76496.804 0 -76496.804 3.283525 152167.13 9100 0 -76496.804 0 -76496.804 0.50556697 152167.27 9200 0 -76496.804 0 -76496.804 -0.48510032 152167.34 9300 0 -76496.804 0 -76496.804 -0.25352061 152167.32 9400 0 -76496.804 0 -76496.804 10.299054 152166.75 9500 0 -76496.804 0 -76496.804 0.10204195 152167.3 9600 0 -76496.804 0 -76496.804 -0.61528345 152167.35 9700 0 -76496.804 0 -76496.804 0.051539629 152167.31 9800 0 -76496.804 0 -76496.804 0.063228753 152167.31 9900 0 -76496.804 0 -76496.804 3.5893169 152167.57 10000 0 -76496.804 0 -76496.804 -0.29855612 152167.5 10100 0 -76496.804 0 -76496.804 -0.34994575 152167.51 10200 0 -76496.804 0 -76496.804 -0.24588503 152167.5 10300 0 -76496.804 0 -76496.804 0.01067847 152167.49 10400 0 -76496.804 0 -76496.804 0.19238935 152167.48 10500 0 -76496.804 0 -76496.804 -0.041440381 152167.49 10600 0 -76496.804 0 -76496.804 0.12767668 152167.48 10700 0 -76496.804 0 -76496.804 -0.021323488 152167.49 10800 0 -76496.804 0 -76496.804 -0.14595288 152167.49 10900 0 -76496.805 0 -76496.805 -0.017476611 152167.49 11000 0 -76496.805 0 -76496.805 -0.27341628 152167.5 11100 0 -76496.805 0 -76496.805 -0.010159253 152167.48 11200 0 -76496.805 0 -76496.805 -0.093354829 152167.48 11300 0 -76496.805 0 -76496.805 -0.41380619 152167.49 11400 0 -76496.805 0 -76496.805 0.071911869 152167.47 11500 0 -76496.805 0 -76496.805 -0.0056546819 152167.47 11600 0 -76496.805 0 -76496.805 0.019757902 152167.47 11700 0 -76496.805 0 -76496.805 -0.30214139 152167.48 11800 0 -76496.805 0 -76496.805 -0.18742776 152167.48 11900 0 -76496.805 0 -76496.805 0.12645013 152167.44 12000 0 -76496.805 0 -76496.805 0.15929338 152167.44 12100 0 -76496.805 0 -76496.805 0.079606672 152167.45 12200 0 -76496.805 0 -76496.805 0.27848023 152167.44 12300 0 -76496.805 0 -76496.805 0.013358543 152167.45 12400 0 -76496.805 0 -76496.805 0.45805902 152167.45 12500 0 -76496.805 0 -76496.805 -0.040273128 152167.46 12600 0 -76496.805 0 -76496.805 -0.003000912 152167.45 12700 0 -76496.805 0 -76496.805 0.037163188 152167.45 12800 0 -76496.805 0 -76496.805 -0.12662074 152167.45 12900 0 -76496.805 0 -76496.805 0.015125053 152167.44 13000 0 -76496.805 0 -76496.805 0.01317862 152167.44 13100 0 -76496.805 0 -76496.805 -0.093418429 152167.45 13200 0 -76496.805 0 -76496.805 -0.10774954 152167.42 13300 0 -76496.805 0 -76496.805 0.082392256 152167.41 13400 0 -76496.805 0 -76496.805 0.014387805 152167.42 13500 0 -76496.805 0 -76496.805 -0.015719621 152167.42 13600 0 -76496.805 0 -76496.805 -0.062712052 152167.42 13700 0 -76496.805 0 -76496.805 -0.0019982434 152167.42 13800 0 -76496.805 0 -76496.805 0.018430545 152167.42 13900 0 -76496.805 0 -76496.805 0.00019820273 152167.42 14000 0 -76496.805 0 -76496.805 0.084427782 152167.41 14100 0 -76496.805 0 -76496.805 -0.0075421331 152167.42 14200 0 -76496.805 0 -76496.805 -0.010515358 152167.43 14300 0 -76496.805 0 -76496.805 0.021459272 152167.42 14400 0 -76496.805 0 -76496.805 0.0015299601 152167.42 14500 0 -76496.805 0 -76496.805 -0.01204772 152167.43 14600 0 -76496.805 0 -76496.805 -0.0020881171 152167.42 14700 0 -76496.805 0 -76496.805 -0.031054198 152167.43 14800 0 -76496.805 0 -76496.805 -0.017971835 152167.43 14900 0 -76496.805 0 -76496.805 0.0042428021 152167.42 15000 0 -76496.805 0 -76496.805 -0.11376827 152167.43 15100 0 -76496.805 0 -76496.805 0.029527998 152167.42 15200 0 -76496.805 0 -76496.805 -0.0076577762 152167.42 15300 0 -76496.805 0 -76496.805 0.24312413 152167.41 15400 0 -76496.805 0 -76496.805 0.018643944 152167.42 15500 0 -76496.805 0 -76496.805 0.0094984718 152167.42 15600 0 -76496.805 0 -76496.805 0.010822212 152167.42 15700 0 -76496.805 0 -76496.805 0.011173444 152167.42 15800 0 -76496.805 0 -76496.805 0.01713722 152167.42 15900 0 -76496.805 0 -76496.805 0.0020414673 152167.42 16000 0 -76496.805 0 -76496.805 -0.0045977716 152167.42 16100 0 -76496.805 0 -76496.805 -0.031090837 152167.43 16200 0 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0 -76496.805 0 -76496.805 0.17128122 152167.41 25400 0 -76496.805 0 -76496.805 0.0056521609 152167.42 25500 0 -76496.805 0 -76496.805 0.013820072 152167.42 25600 0 -76496.805 0 -76496.805 0.016085706 152167.42 25700 0 -76496.805 0 -76496.805 0.01062452 152167.42 25800 0 -76496.805 0 -76496.805 -0.046074605 152167.42 25900 0 -76496.805 0 -76496.805 0.0099782052 152167.42 26000 0 -76496.805 0 -76496.805 0.16035882 152167.41 26100 0 -76496.805 0 -76496.805 0.08300989 152167.41 26200 0 -76496.805 0 -76496.805 -0.14163713 152167.43 26300 0 -76496.805 0 -76496.805 -0.083279481 152167.42 26400 0 -76496.805 0 -76496.805 -0.11966646 152167.43 26500 0 -76496.805 0 -76496.805 -0.0014284334 152167.42 26600 0 -76496.805 0 -76496.805 0.014877044 152167.42 26700 0 -76496.805 0 -76496.805 0.0074424777 152167.42 26800 0 -76496.805 0 -76496.805 -0.059631072 152167.42 26900 0 -76496.805 0 -76496.805 -0.0033600066 152167.42 27000 0 -76496.805 0 -76496.805 -0.0057499894 152167.42 27100 0 -76496.805 0 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152167.41 30800 0 -76496.805 0 -76496.805 -0.00021512866 152167.42 30900 0 -76496.805 0 -76496.805 0.011799104 152167.42 31000 0 -76496.805 0 -76496.805 0.0043679436 152167.42 31100 0 -76496.805 0 -76496.805 -0.12577567 152167.43 31200 0 -76496.805 0 -76496.805 0.020745352 152167.42 31300 0 -76496.805 0 -76496.805 0.33307522 152167.4 31400 0 -76496.805 0 -76496.805 -0.17598243 152167.43 31500 0 -76496.805 0 -76496.805 -0.039247177 152167.42 31600 0 -76496.805 0 -76496.805 -0.16031052 152167.43 31700 0 -76496.805 0 -76496.805 -0.11222293 152167.43 31800 0 -76496.805 0 -76496.805 0.018332646 152167.42 31900 0 -76496.805 0 -76496.805 -0.0029728538 152167.42 32000 0 -76496.805 0 -76496.805 -0.034023465 152167.42 32100 0 -76496.805 0 -76496.805 -0.010568997 152167.42 32200 0 -76496.805 0 -76496.805 -0.00098473922 152167.42 32300 0 -76496.805 0 -76496.805 0.001912467 152167.42 32400 0 -76496.805 0 -76496.805 0.024079926 152167.42 32500 0 -76496.805 0 -76496.805 0.04884574 152167.42 32600 0 -76496.805 0 -76496.805 0.00047602067 152167.42 32700 0 -76496.805 0 -76496.805 -0.0019376533 152167.42 32800 0 -76496.805 0 -76496.805 -0.0012629046 152167.42 32900 0 -76496.805 0 -76496.805 0.027798216 152167.42 33000 0 -76496.805 0 -76496.805 -0.034524311 152167.42 33100 0 -76496.805 0 -76496.805 -0.036755616 152167.42 33182 0 -76496.805 0 -76496.805 -6.5752327e-05 152167.42 Loop time of 418.499 on 32 procs for 29812 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.5840023 -76496.8045675 -76496.8045675 Force two-norm initial, final = 358.719 9.90234e-05 Force max component initial, final = 343.052 3.0355e-05 Final line search alpha, max atom move = 1 3.0355e-05 Iterations, force evaluations = 29812 84968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.8 | 306.54 | 333.61 | 184.7 | 73.25 Neigh | 16.131 | 35.024 | 41.553 | 147.5 | 8.37 Comm | 26.403 | 55.803 | 131.48 | 512.4 | 13.33 Output | 0.028928 | 0.029355 | 0.032145 | 0.3 | 0.01 Modify | 0.13058 | 0.19286 | 0.27791 | 9.9 | 0.05 Other | | 20.91 | | | 5.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2523.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 19360 Dangerous builds = 13911 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33182 0 -76496.805 0 -76496.805 -6.5752327e-05 152167.42 33200 0 -76496.805 0 -76496.805 -0.031997934 152167.42 33300 0 -76496.805 0 -76496.805 -0.024819124 152167.42 33351 0 -76496.805 0 -76496.805 -6.40783e-05 152167.42 Loop time of 2.00543 on 32 procs for 169 steps with 8640 atoms 75.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8045675 -76496.8045675 -76496.8045675 Force two-norm initial, final = 9.90185e-05 8.27792e-05 Force max component initial, final = 3.03365e-05 1.68009e-05 Final line search alpha, max atom move = 1 1.68009e-05 Iterations, force evaluations = 169 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.461 | 1.5902 | 13.0 | 72.85 Neigh | 0.054926 | 0.12065 | 0.17544 | 9.0 | 6.02 Comm | 0.13281 | 0.26474 | 0.60496 | 33.3 | 13.20 Output | 0.00019217 | 0.00020242 | 0.00021791 | 0.0 | 0.01 Modify | 0.00065494 | 0.00095243 | 0.0013292 | 0.7 | 0.05 Other | | 0.1579 | | | 7.87 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2523.12 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39746 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 66 Dangerous builds = 42 print "GAMMA: $a $b ${ener}" GAMMA: 3 38 -76496.804567545 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 39*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 3.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-39y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.459 0 -76373.459 -621.30952 100 0 -76453.706 0 -76453.706 -2253.6524 200 0 -76487.646 0 -76487.646 -4537.2377 300 0 -76492.61 0 -76492.61 -3543.8605 400 0 -76493.326 0 -76493.326 -3090.7618 500 0 -76495.609 0 -76495.609 -509.99414 600 0 -76496.019 0 -76496.019 812.99676 700 0 -76496.038 0 -76496.038 896.02183 800 0 -76496.045 0 -76496.045 834.56175 900 0 -76496.046 0 -76496.046 833.80407 1000 0 -76496.046 0 -76496.046 826.59229 1100 0 -76496.047 0 -76496.047 829.68608 1200 0 -76496.048 0 -76496.048 839.44251 1300 0 -76496.048 0 -76496.048 841.31404 1400 0 -76496.048 0 -76496.048 844.93168 1500 0 -76496.048 0 -76496.048 847.96849 1600 0 -76496.048 0 -76496.048 848.51251 1700 0 -76496.048 0 -76496.048 849.91306 1800 0 -76496.049 0 -76496.049 850.07522 1900 0 -76496.049 0 -76496.049 849.99429 2000 0 -76496.049 0 -76496.049 849.97349 2100 0 -76496.049 0 -76496.049 849.92103 2200 0 -76496.049 0 -76496.049 849.93834 2300 0 -76496.049 0 -76496.049 849.8795 2400 0 -76496.049 0 -76496.049 849.85577 2500 0 -76496.049 0 -76496.049 849.85982 2600 0 -76496.049 0 -76496.049 849.80011 2700 0 -76496.049 0 -76496.049 849.77448 2800 0 -76496.049 0 -76496.049 849.77971 2900 0 -76496.049 0 -76496.049 849.75548 3000 0 -76496.049 0 -76496.049 849.75313 3045 0 -76496.049 0 -76496.049 849.75391 Loop time of 40.2361 on 32 procs for 3045 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.4590525 -76496.048522 -76496.048522 Force two-norm initial, final = 37.0332 8.12494e-05 Force max component initial, final = 3.71591 1.21324e-05 Final line search alpha, max atom move = 1 1.21324e-05 Iterations, force evaluations = 3045 9344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.841 | 33.105 | 36.597 | 79.5 | 82.28 Neigh | 0.0033476 | 0.0073196 | 0.0088551 | 2.2 | 0.02 Comm | 2.5905 | 5.8216 | 14.082 | 173.1 | 14.47 Output | 0.002857 | 0.0029239 | 0.0031989 | 0.1 | 0.01 Modify | 0.018172 | 0.026077 | 0.032962 | 3.1 | 0.06 Other | | 1.273 | | | 3.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2543.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34079.3 ave 39717 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090537 Ave neighs/atom = 126.22 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3045 0 -76496.049 0 -76496.049 849.75391 3046 0 -76496.049 0 -76496.049 849.75608 Loop time of 0.0263628 on 32 procs for 1 steps with 8640 atoms 53.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.048522 -76496.048522 -76496.048522 Force two-norm initial, final = 8.12494e-05 8.25705e-05 Force max component initial, final = 1.21324e-05 1.45314e-05 Final line search alpha, max atom move = 1 1.45314e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081809 | 0.011465 | 0.012642 | 1.5 | 43.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084019 | 0.0019585 | 0.0051284 | 3.5 | 7.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 7.4804e-06 | 1.2398e-05 | 0.1 | 0.03 Other | | 0.01293 | | | 49.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2537.88 ave 2955 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077 ave 39742 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3046 0 -76496.049 0 -76496.049 849.75608 152119.73 3100 0 -76496.269 0 -76496.269 6.5620524 152166.81 3200 0 -76496.269 0 -76496.269 -4.5152032 152167.08 3300 0 -76496.27 0 -76496.27 -1.7441754 152166.93 3400 0 -76496.27 0 -76496.27 0.99063305 152166.94 3500 0 -76496.271 0 -76496.271 -0.1970584 152167.06 3600 0 -76496.271 0 -76496.271 2.4099971 152166.78 3700 0 -76496.271 0 -76496.271 -0.089896126 152167.08 3800 0 -76496.271 0 -76496.271 -35.907242 152168.92 3900 0 -76496.271 0 -76496.271 1.9301534 152167.08 4000 0 -76496.272 0 -76496.272 -0.036219634 152167.53 4100 0 -76496.272 0 -76496.272 5.0369599 152167.29 4200 0 -76496.273 0 -76496.273 -0.061176024 152167.78 4300 0 -76496.273 0 -76496.273 1.9120984 152167.81 4400 0 -76496.273 0 -76496.273 0.55460127 152167.84 4500 0 -76496.273 0 -76496.273 3.9304739 152167.64 4600 0 -76496.273 0 -76496.273 0.10959098 152167.88 4700 0 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152173.14 27100 0 -76496.279 0 -76496.279 0.0070030017 152173.14 27200 0 -76496.279 0 -76496.279 -0.043264531 152173.14 27300 0 -76496.279 0 -76496.279 -0.022080933 152173.14 27400 0 -76496.279 0 -76496.279 -0.01904968 152173.14 27500 0 -76496.279 0 -76496.279 0.036270253 152173.13 27600 0 -76496.279 0 -76496.279 -0.0049880101 152173.14 27700 0 -76496.279 0 -76496.279 -0.047525689 152173.14 27800 0 -76496.279 0 -76496.279 -0.092369854 152173.14 27900 0 -76496.279 0 -76496.279 -0.0024059277 152173.14 28000 0 -76496.279 0 -76496.279 0.10733673 152173.13 28100 0 -76496.279 0 -76496.279 -0.0012501278 152173.13 28200 0 -76496.279 0 -76496.279 0.095705109 152173.13 28300 0 -76496.279 0 -76496.279 -0.10837515 152173.14 28400 0 -76496.279 0 -76496.279 0.042625966 152173.12 28500 0 -76496.279 0 -76496.279 -0.085926855 152173.13 28600 0 -76496.279 0 -76496.279 0.020957036 152173.12 28700 0 -76496.279 0 -76496.279 -0.055775132 152173.12 28800 0 -76496.279 0 -76496.279 0.10815741 152173.11 28900 0 -76496.279 0 -76496.279 0.06992205 152173.11 29000 0 -76496.279 0 -76496.279 0.0447297 152173.11 29100 0 -76496.279 0 -76496.279 -0.021133453 152173.11 29200 0 -76496.279 0 -76496.279 0.0041538285 152173.1 29300 0 -76496.279 0 -76496.279 -0.042795667 152173.1 29400 0 -76496.279 0 -76496.279 -0.0092491434 152173.1 29500 0 -76496.279 0 -76496.279 -0.023591049 152173.1 29600 0 -76496.279 0 -76496.279 0.023446791 152173.1 29700 0 -76496.279 0 -76496.279 0.0038794429 152173.1 29800 0 -76496.279 0 -76496.279 0.0043748888 152173.1 29900 0 -76496.279 0 -76496.279 -0.018955501 152173.1 30000 0 -76496.279 0 -76496.279 0.0063940836 152173.09 30100 0 -76496.279 0 -76496.279 -0.072797017 152173.09 30200 0 -76496.279 0 -76496.279 -0.0073654915 152173.09 30300 0 -76496.279 0 -76496.279 -0.0019794603 152173.09 30400 0 -76496.279 0 -76496.279 -0.0040191487 152173.09 30500 0 -76496.279 0 -76496.279 -0.018100341 152173.09 30600 0 -76496.279 0 -76496.279 -0.045945138 152173.09 30700 0 -76496.279 0 -76496.279 0.0038041015 152173.08 30800 0 -76496.279 0 -76496.279 0.031331862 152173.08 30900 0 -76496.279 0 -76496.279 -0.018810345 152173.08 31000 0 -76496.279 0 -76496.279 0.0057808935 152173.08 31100 0 -76496.279 0 -76496.279 -0.012669325 152173.08 31200 0 -76496.279 0 -76496.279 -0.0042170203 152173.08 31300 0 -76496.279 0 -76496.279 -0.033803549 152173.08 31400 0 -76496.279 0 -76496.279 -0.0038684444 152173.08 31500 0 -76496.279 0 -76496.279 0.03996613 152173.08 31600 0 -76496.279 0 -76496.279 -0.017338189 152173.08 31700 0 -76496.279 0 -76496.279 0.028313913 152173.08 31800 0 -76496.279 0 -76496.279 0.0031511566 152173.08 31900 0 -76496.279 0 -76496.279 -0.026061331 152173.08 32000 0 -76496.279 0 -76496.279 -0.065547612 152173.09 32100 0 -76496.279 0 -76496.279 0.0019120804 152173.08 32200 0 -76496.279 0 -76496.279 -0.0080275079 152173.08 32300 0 -76496.279 0 -76496.279 0.040150056 152173.08 32400 0 -76496.279 0 -76496.279 -0.035689081 152173.08 32500 0 -76496.279 0 -76496.279 -0.0075831156 152173.08 32600 0 -76496.279 0 -76496.279 -0.0072843918 152173.08 32700 0 -76496.279 0 -76496.279 0.017730465 152173.08 32800 0 -76496.279 0 -76496.279 -0.028966764 152173.08 32900 0 -76496.279 0 -76496.279 -0.010092599 152173.08 33000 0 -76496.279 0 -76496.279 -0.022701897 152173.08 33046 0 -76496.279 0 -76496.279 -0.049337732 152173.08 Loop time of 373.275 on 32 procs for 30000 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76496.048522 -76496.2788791 -76496.2788791 Force two-norm initial, final = 363.554 0.0100813 Force max component initial, final = 347.824 0.00779201 Final line search alpha, max atom move = 0.368176 0.00286883 Iterations, force evaluations = 30000 77380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.42 | 278.54 | 303.77 | 185.7 | 74.62 Neigh | 11.842 | 25.721 | 30.523 | 126.5 | 6.89 Comm | 23.343 | 50.111 | 119.72 | 495.1 | 13.42 Output | 0.035402 | 0.037065 | 0.038575 | 0.5 | 0.01 Modify | 0.13705 | 0.18835 | 0.26357 | 8.8 | 0.05 Other | | 18.67 | | | 5.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39736 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 14213 Dangerous builds = 10498 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33046 0 -76496.279 0 -76496.279 -0.049337732 152173.08 33100 0 -76496.279 0 -76496.279 -0.0077659199 152173.08 33200 0 -76496.279 0 -76496.279 -0.044550169 152173.08 33300 0 -76496.279 0 -76496.279 -0.00039870047 152173.08 33319 0 -76496.279 0 -76496.279 1.0864473e-05 152173.08 Loop time of 2.52579 on 32 procs for 273 steps with 8640 atoms 77.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.2788791 -76496.2788793 -76496.2788793 Force two-norm initial, final = 0.0100819 9.95562e-05 Force max component initial, final = 0.00778706 2.34141e-05 Final line search alpha, max atom move = 1 2.34141e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.9363 | 2.1408 | 18.4 | 76.66 Neigh | 0.013321 | 0.028916 | 0.034283 | 4.2 | 1.14 Comm | 0.14374 | 0.33573 | 0.82499 | 42.8 | 13.29 Output | 0.00027108 | 0.00028654 | 0.00030828 | 0.1 | 0.01 Modify | 0.00080347 | 0.0013247 | 0.0019896 | 1.0 | 0.05 Other | | 0.2233 | | | 8.84 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2540.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34077.8 ave 39736 max 18097 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 16 Dangerous builds = 9 print "GAMMA: $a $b ${ener}" GAMMA: 3 39 -76496.2788792818 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 40*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-40y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.425 0 -76373.425 -574.73682 100 0 -76449.938 0 -76449.938 -1035.8527 200 0 -76473.569 0 -76473.569 -2663.8942 300 0 -76490.79 0 -76490.79 -4246.7046 400 0 -76495.267 0 -76495.267 -3174.3591 500 0 -76497.496 0 -76497.496 -491.16671 600 0 -76497.604 0 -76497.604 224.63435 700 0 -76497.61 0 -76497.61 316.25144 800 0 -76497.612 0 -76497.612 351.65591 900 0 -76497.62 0 -76497.62 677.46223 1000 0 -76497.62 0 -76497.62 694.534 1100 0 -76497.62 0 -76497.62 705.34407 1200 0 -76497.62 0 -76497.62 713.13927 1300 0 -76497.62 0 -76497.62 721.01336 1400 0 -76497.62 0 -76497.62 738.96959 1500 0 -76497.62 0 -76497.62 739.67767 1600 0 -76497.62 0 -76497.62 740.86699 1700 0 -76497.621 0 -76497.621 741.5855 1800 0 -76497.621 0 -76497.621 742.49838 1900 0 -76497.621 0 -76497.621 742.9371 2000 0 -76497.621 0 -76497.621 742.99025 2100 0 -76497.621 0 -76497.621 743.11837 2200 0 -76497.621 0 -76497.621 743.3338 2300 0 -76497.621 0 -76497.621 743.34779 2400 0 -76497.621 0 -76497.621 743.36836 2500 0 -76497.621 0 -76497.621 743.38529 2600 0 -76497.621 0 -76497.621 743.42202 2700 0 -76497.621 0 -76497.621 743.43348 2800 0 -76497.621 0 -76497.621 743.43562 2900 0 -76497.621 0 -76497.621 743.44615 3000 0 -76497.621 0 -76497.621 743.44367 3100 0 -76497.621 0 -76497.621 743.45983 3113 0 -76497.621 0 -76497.621 743.46342 Loop time of 47.5078 on 32 procs for 3113 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.424735 -76497.620513 -76497.620513 Force two-norm initial, final = 35.6989 9.97661e-05 Force max component initial, final = 3.71591 3.28177e-05 Final line search alpha, max atom move = 1 3.28177e-05 Iterations, force evaluations = 3113 10871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.954 | 38.845 | 43.147 | 86.1 | 81.77 Neigh | 0.004179 | 0.0091575 | 0.011084 | 2.4 | 0.02 Comm | 3.1273 | 7.0304 | 16.625 | 182.9 | 14.80 Output | 0.0029972 | 0.0030881 | 0.0033751 | 0.1 | 0.01 Modify | 0.020228 | 0.024056 | 0.027582 | 1.4 | 0.05 Other | | 1.596 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34065 ave 39745 max 17968 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090080 Ave neighs/atom = 126.167 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3113 0 -76497.621 0 -76497.621 743.46342 3144 0 -76497.621 0 -76497.621 743.46658 Loop time of 0.386566 on 32 procs for 31 steps with 8640 atoms 78.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.620513 -76497.6205131 -76497.6205131 Force two-norm initial, final = 9.97661e-05 7.2206e-05 Force max component initial, final = 3.28177e-05 1.60951e-05 Final line search alpha, max atom move = 1 1.60951e-05 Iterations, force evaluations = 31 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2224 | 0.30725 | 0.33967 | 7.5 | 79.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023739 | 0.055288 | 0.13371 | 16.8 | 14.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012016 | 0.00017589 | 0.00022888 | 0.2 | 0.05 Other | | 0.02386 | | | 6.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39765 max 18085 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3144 0 -76497.621 0 -76497.621 743.46658 152119.73 3200 0 -76497.813 0 -76497.813 47.492342 152158.69 3300 0 -76497.813 0 -76497.813 -0.87537174 152161.61 3400 0 -76497.814 0 -76497.814 -8.8478859 152161.94 3500 0 -76497.814 0 -76497.814 -0.038238759 152161.53 3600 0 -76497.814 0 -76497.814 -4.8843903 152161.82 3700 0 -76497.814 0 -76497.814 -12.428417 152162.29 3800 0 -76497.814 0 -76497.814 -0.80694196 152161.67 3900 0 -76497.814 0 -76497.814 0.73316369 152161.61 4000 0 -76497.814 0 -76497.814 -1.2678385 152161.72 4100 0 -76497.814 0 -76497.814 3.7987363 152161.82 4200 0 -76497.814 0 -76497.814 -3.5487749 152162.2 4300 0 -76497.814 0 -76497.814 -0.020387466 152162.01 4400 0 -76497.814 0 -76497.814 4.9112517 152161.77 4500 0 -76497.814 0 -76497.814 -0.28410647 152162.05 4600 0 -76497.814 0 -76497.814 0.022771361 152162.11 4700 0 -76497.814 0 -76497.814 1.2533922 152162.03 4800 0 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-76497.815 -0.0021661906 152162.16 10500 0 -76497.815 0 -76497.815 -0.23761071 152162.17 10600 0 -76497.815 0 -76497.815 0.00060033524 152162.16 10700 0 -76497.815 0 -76497.815 -0.012759458 152162.16 10800 0 -76497.815 0 -76497.815 -0.055585298 152162.17 10900 0 -76497.815 0 -76497.815 -0.022212341 152162.16 11000 0 -76497.815 0 -76497.815 0.0032240687 152162.16 11100 0 -76497.815 0 -76497.815 0.26990228 152162.15 11200 0 -76497.815 0 -76497.815 0.0043867594 152162.16 11300 0 -76497.815 0 -76497.815 -0.021456482 152162.16 11400 0 -76497.815 0 -76497.815 -0.3322838 152162.18 11500 0 -76497.815 0 -76497.815 -0.0030716644 152162.16 11600 0 -76497.815 0 -76497.815 -0.063644276 152162.17 11700 0 -76497.815 0 -76497.815 -0.14296565 152162.17 11800 0 -76497.815 0 -76497.815 0.024478927 152162.16 11900 0 -76497.815 0 -76497.815 0.10331513 152162.16 12000 0 -76497.815 0 -76497.815 -0.01074491 152162.16 12100 0 -76497.815 0 -76497.815 -0.10039088 152162.17 12200 0 -76497.815 0 -76497.815 -0.17171424 152162.17 12300 0 -76497.815 0 -76497.815 0.017355019 152162.16 12400 0 -76497.815 0 -76497.815 0.0058568158 152162.16 12500 0 -76497.815 0 -76497.815 0.0012273372 152162.16 12600 0 -76497.815 0 -76497.815 -0.00097112333 152162.16 12700 0 -76497.815 0 -76497.815 0.27573351 152162.15 12800 0 -76497.815 0 -76497.815 -0.045360981 152162.17 12900 0 -76497.815 0 -76497.815 -0.123671 152162.17 13000 0 -76497.815 0 -76497.815 -0.0017750576 152162.16 13100 0 -76497.815 0 -76497.815 -0.065679557 152162.17 13200 0 -76497.815 0 -76497.815 0.01740851 152162.16 13300 0 -76497.815 0 -76497.815 0.0069567743 152162.16 13400 0 -76497.815 0 -76497.815 -0.041565522 152162.17 13500 0 -76497.815 0 -76497.815 -0.0052376925 152162.16 13600 0 -76497.815 0 -76497.815 -0.025011213 152162.17 13700 0 -76497.815 0 -76497.815 -0.029777169 152162.17 13800 0 -76497.815 0 -76497.815 -0.00072449183 152162.16 13900 0 -76497.815 0 -76497.815 0.11161623 152162.16 14000 0 -76497.815 0 -76497.815 0.15591892 152162.16 14100 0 -76497.815 0 -76497.815 -0.31007439 152162.18 14200 0 -76497.815 0 -76497.815 0.0042417041 152162.16 14300 0 -76497.815 0 -76497.815 -0.17361727 152162.17 14400 0 -76497.815 0 -76497.815 -0.010820068 152162.16 14500 0 -76497.815 0 -76497.815 0.1124396 152162.16 14600 0 -76497.815 0 -76497.815 -0.018049672 152162.17 14700 0 -76497.815 0 -76497.815 -0.15055308 152162.17 14800 0 -76497.815 0 -76497.815 0.042833391 152162.16 14900 0 -76497.815 0 -76497.815 -0.19442387 152162.17 15000 0 -76497.815 0 -76497.815 -0.0860031 152162.17 15100 0 -76497.815 0 -76497.815 0.0055547151 152162.16 15200 0 -76497.815 0 -76497.815 0.094406754 152162.16 15300 0 -76497.815 0 -76497.815 0.0012541336 152162.16 15400 0 -76497.815 0 -76497.815 -0.0032112342 152162.16 15500 0 -76497.815 0 -76497.815 0.00060611944 152162.16 15600 0 -76497.815 0 -76497.815 0.051687432 152162.16 15700 0 -76497.815 0 -76497.815 -0.0077212699 152162.17 15800 0 -76497.815 0 -76497.815 -0.10167142 152162.17 15900 0 -76497.815 0 -76497.815 0.018579045 152162.16 16000 0 -76497.815 0 -76497.815 -0.00044952018 152162.17 16100 0 -76497.815 0 -76497.815 0.0072491187 152162.17 16200 0 -76497.815 0 -76497.815 -0.052800623 152162.17 16300 0 -76497.815 0 -76497.815 -0.34708026 152162.18 16400 0 -76497.815 0 -76497.815 -0.00067995527 152162.17 16500 0 -76497.815 0 -76497.815 -0.0047536251 152162.17 16504 0 -76497.815 0 -76497.815 -0.0019577383 152162.17 Loop time of 200.08 on 32 procs for 13360 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.6205131 -76497.8145061 -76497.8145061 Force two-norm initial, final = 338.142 0.00258353 Force max component initial, final = 320.263 0.00180885 Final line search alpha, max atom move = 0.00195312 3.53291e-06 Iterations, force evaluations = 13360 40582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.89 | 147.18 | 159.92 | 129.5 | 73.56 Neigh | 7.3619 | 16.039 | 18.976 | 100.6 | 8.02 Comm | 13.025 | 27.285 | 64.72 | 354.4 | 13.64 Output | 0.013529 | 0.013742 | 0.014892 | 0.2 | 0.01 Modify | 0.063626 | 0.086976 | 0.11136 | 4.7 | 0.04 Other | | 9.479 | | | 4.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39766 max 18085 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 8842 Dangerous builds = 6331 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16504 0 -76497.815 0 -76497.815 -0.0019577383 152162.17 16600 0 -76497.815 0 -76497.815 0.0026101984 152162.17 16700 0 -76497.815 0 -76497.815 0.0022326861 152162.17 16800 0 -76497.815 0 -76497.815 -0.0040910871 152162.17 16900 0 -76497.815 0 -76497.815 -0.00081288732 152162.17 17000 0 -76497.815 0 -76497.815 0.0070790891 152162.17 17100 0 -76497.815 0 -76497.815 -0.012045055 152162.17 17200 0 -76497.815 0 -76497.815 -0.11792206 152162.17 17300 0 -76497.815 0 -76497.815 0.00045666255 152162.17 17400 0 -76497.815 0 -76497.815 0.0091581801 152162.17 17500 0 -76497.815 0 -76497.815 -0.040699227 152162.17 17600 0 -76497.815 0 -76497.815 -0.039980599 152162.17 17700 0 -76497.815 0 -76497.815 0.0031576962 152162.17 17800 0 -76497.815 0 -76497.815 0.066372999 152162.16 17900 0 -76497.815 0 -76497.815 -0.011259939 152162.17 18000 0 -76497.815 0 -76497.815 -0.037649093 152162.17 18100 0 -76497.815 0 -76497.815 -0.0019868341 152162.17 18200 0 -76497.815 0 -76497.815 -0.033080457 152162.17 18300 0 -76497.815 0 -76497.815 -0.0058337242 152162.17 18400 0 -76497.815 0 -76497.815 -0.0083701496 152162.17 18500 0 -76497.815 0 -76497.815 -0.022018221 152162.17 18600 0 -76497.815 0 -76497.815 0.00029253671 152162.17 18700 0 -76497.815 0 -76497.815 0.052960918 152162.16 18800 0 -76497.815 0 -76497.815 -0.061557513 152162.17 18900 0 -76497.815 0 -76497.815 -0.015537723 152162.17 19000 0 -76497.815 0 -76497.815 0.023834002 152162.16 19100 0 -76497.815 0 -76497.815 0.01500842 152162.16 19200 0 -76497.815 0 -76497.815 -0.010787974 152162.17 19300 0 -76497.815 0 -76497.815 -0.0026319368 152162.17 19400 0 -76497.815 0 -76497.815 -0.0034395381 152162.17 19500 0 -76497.815 0 -76497.815 -0.010950214 152162.17 19600 0 -76497.815 0 -76497.815 -0.0075413355 152162.17 19700 0 -76497.815 0 -76497.815 -0.0026896037 152162.17 19800 0 -76497.815 0 -76497.815 -0.029886408 152162.17 19900 0 -76497.815 0 -76497.815 0.15286566 152162.16 20000 0 -76497.815 0 -76497.815 1.1577028 152162.1 20100 0 -76497.815 0 -76497.815 0.0057134345 152162.17 20200 0 -76497.815 0 -76497.815 0.041142193 152162.16 20275 0 -76497.815 0 -76497.815 0.038954541 152162.16 Loop time of 47.6177 on 32 procs for 3771 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8145061 -76497.8145071 -76497.8145071 Force two-norm initial, final = 0.00258454 0.0160772 Force max component initial, final = 0.00181068 0.0143067 Final line search alpha, max atom move = 7.91369e-05 1.13219e-06 Iterations, force evaluations = 3771 9762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.543 | 35.391 | 38.558 | 65.8 | 74.32 Neigh | 1.5135 | 3.2983 | 3.9029 | 45.6 | 6.93 Comm | 3.123 | 6.5284 | 15.478 | 173.5 | 13.71 Output | 0.003577 | 0.0036297 | 0.0039239 | 0.1 | 0.01 Modify | 0.014385 | 0.020077 | 0.025563 | 2.1 | 0.04 Other | | 2.377 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39766 max 18085 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 1818 Dangerous builds = 1185 print "GAMMA: $a $b ${ener}" GAMMA: 3 40 -76497.8145070931 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 41*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-41y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.31 0 -76373.31 -508.92037 100 0 -76452.379 0 -76452.379 -1186.0637 200 0 -76473.699 0 -76473.699 -2658.9705 300 0 -76490.47 0 -76490.47 -4309.6365 400 0 -76495.365 0 -76495.365 -3276.6108 500 0 -76497.592 0 -76497.592 -748.04564 600 0 -76497.718 0 -76497.718 239.16327 700 0 -76497.73 0 -76497.73 327.01292 800 0 -76497.733 0 -76497.733 402.416 900 0 -76497.734 0 -76497.734 437.38949 1000 0 -76497.738 0 -76497.738 759.62365 1100 0 -76497.738 0 -76497.738 757.49561 1200 0 -76497.738 0 -76497.738 754.27857 1300 0 -76497.738 0 -76497.738 754.16988 1400 0 -76497.738 0 -76497.738 754.06505 1500 0 -76497.738 0 -76497.738 753.9309 1600 0 -76497.738 0 -76497.738 753.88552 1700 0 -76497.738 0 -76497.738 753.7601 1800 0 -76497.738 0 -76497.738 753.71181 1900 0 -76497.738 0 -76497.738 753.56999 2000 0 -76497.738 0 -76497.738 753.53993 2100 0 -76497.738 0 -76497.738 753.45353 2200 0 -76497.738 0 -76497.738 753.33211 2300 0 -76497.738 0 -76497.738 753.28778 2400 0 -76497.738 0 -76497.738 753.21054 2500 0 -76497.738 0 -76497.738 753.1124 2600 0 -76497.738 0 -76497.738 753.02637 2700 0 -76497.738 0 -76497.738 752.9381 2800 0 -76497.738 0 -76497.738 752.84896 2900 0 -76497.738 0 -76497.738 752.76246 3000 0 -76497.738 0 -76497.738 752.67857 3100 0 -76497.738 0 -76497.738 752.59728 3200 0 -76497.738 0 -76497.738 752.50591 3300 0 -76497.738 0 -76497.738 752.4217 3400 0 -76497.738 0 -76497.738 752.33809 3500 0 -76497.738 0 -76497.738 752.25494 3600 0 -76497.738 0 -76497.738 752.17333 3700 0 -76497.738 0 -76497.738 752.09027 3800 0 -76497.738 0 -76497.738 752.01233 3900 0 -76497.738 0 -76497.738 751.92838 4000 0 -76497.738 0 -76497.738 751.8525 4100 0 -76497.738 0 -76497.738 751.76823 4200 0 -76497.738 0 -76497.738 751.69356 4300 0 -76497.738 0 -76497.738 751.61711 4400 0 -76497.738 0 -76497.738 751.53613 4500 0 -76497.738 0 -76497.738 751.4596 4600 0 -76497.738 0 -76497.738 751.3781 4700 0 -76497.738 0 -76497.738 751.30333 4800 0 -76497.738 0 -76497.738 751.22713 4900 0 -76497.738 0 -76497.738 751.14976 5000 0 -76497.738 0 -76497.738 751.07471 5100 0 -76497.738 0 -76497.738 751.0004 5200 0 -76497.738 0 -76497.738 750.92834 5300 0 -76497.738 0 -76497.738 750.85212 5400 0 -76497.738 0 -76497.738 750.7801 5500 0 -76497.738 0 -76497.738 750.70735 5600 0 -76497.738 0 -76497.738 750.63592 5700 0 -76497.738 0 -76497.738 750.56852 5800 0 -76497.738 0 -76497.738 750.49416 5900 0 -76497.738 0 -76497.738 750.42244 6000 0 -76497.738 0 -76497.738 750.3523 6100 0 -76497.738 0 -76497.738 750.08893 6200 0 -76497.738 0 -76497.738 743.88492 6300 0 -76497.738 0 -76497.738 743.38957 6400 0 -76497.738 0 -76497.738 742.79497 6500 0 -76497.738 0 -76497.738 739.72942 6600 0 -76497.738 0 -76497.738 739.82405 6700 0 -76497.738 0 -76497.738 739.94383 6800 0 -76497.738 0 -76497.738 740.00674 6900 0 -76497.738 0 -76497.738 740.01959 7000 0 -76497.738 0 -76497.738 740.04991 7100 0 -76497.738 0 -76497.738 740.04436 7200 0 -76497.738 0 -76497.738 740.0891 7235 0 -76497.738 0 -76497.738 740.09683 Loop time of 123.26 on 32 procs for 7235 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3096921 -76497.7383476 -76497.7383476 Force two-norm initial, final = 34.603 9.6658e-05 Force max component initial, final = 3.71591 1.38545e-05 Final line search alpha, max atom move = 1 1.38545e-05 Iterations, force evaluations = 7235 28478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.598 | 101.5 | 112.51 | 139.4 | 82.35 Neigh | 0.0041442 | 0.0091879 | 0.011096 | 2.4 | 0.01 Comm | 8.0081 | 18.243 | 44.376 | 302.9 | 14.80 Output | 0.00701 | 0.0072676 | 0.0078218 | 0.2 | 0.01 Modify | 0.051093 | 0.068999 | 0.083995 | 3.7 | 0.06 Other | | 3.428 | | | 2.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34067.6 ave 39733 max 17792 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090163 Ave neighs/atom = 126.176 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 7235 0 -76497.738 0 -76497.738 740.09683 7237 0 -76497.738 0 -76497.738 740.09718 Loop time of 0.0346397 on 32 procs for 2 steps with 8640 atoms 61.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7383476 -76497.7383476 -76497.7383476 Force two-norm initial, final = 9.6658e-05 7.95754e-05 Force max component initial, final = 1.38545e-05 1.45675e-05 Final line search alpha, max atom move = 1 1.45675e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013095 | 0.018324 | 0.020282 | 1.9 | 52.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013828 | 0.0032397 | 0.0082641 | 4.3 | 9.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 1.0483e-05 | 1.4067e-05 | 0.1 | 0.03 Other | | 0.01307 | | | 37.72 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7237 0 -76497.738 0 -76497.738 740.09718 152119.73 7300 0 -76497.929 0 -76497.929 -5.1793841 152161.53 7400 0 -76497.929 0 -76497.929 1.1990073 152161.14 7500 0 -76497.93 0 -76497.93 1.3730189 152161.25 7600 0 -76497.93 0 -76497.93 -0.26643354 152161.44 7700 0 -76497.93 0 -76497.93 7.4732565 152161.1 7800 0 -76497.93 0 -76497.93 -0.99253698 152161.57 7900 0 -76497.93 0 -76497.93 2.0058266 152161.37 8000 0 -76497.93 0 -76497.93 -0.043056364 152161.56 8100 0 -76497.93 0 -76497.93 0.60665018 152161.53 8200 0 -76497.93 0 -76497.93 0.26518369 152161.58 8300 0 -76497.93 0 -76497.93 0.0011657802 152161.6 8400 0 -76497.93 0 -76497.93 0.27453239 152161.61 8500 0 -76497.93 0 -76497.93 0.029223043 152161.66 8600 0 -76497.93 0 -76497.93 0.36075666 152161.65 8700 0 -76497.93 0 -76497.93 0.5083896 152161.65 8800 0 -76497.93 0 -76497.93 -0.11120504 152161.68 8900 0 -76497.93 0 -76497.93 0.050395406 152161.69 9000 0 -76497.93 0 -76497.93 -0.0778433 152161.7 9100 0 -76497.93 0 -76497.93 -0.026955363 152161.7 9200 0 -76497.93 0 -76497.93 0.32681734 152161.69 9300 0 -76497.93 0 -76497.93 -0.51074719 152161.76 9400 0 -76497.93 0 -76497.93 -0.064158777 152161.75 9500 0 -76497.93 0 -76497.93 0.28099084 152161.71 9600 0 -76497.93 0 -76497.93 0.12484168 152161.74 9700 0 -76497.93 0 -76497.93 -0.57989471 152161.79 9800 0 -76497.93 0 -76497.93 0.074480804 152161.77 9900 0 -76497.93 0 -76497.93 -0.7669789 152161.81 10000 0 -76497.93 0 -76497.93 -0.19890534 152161.81 10100 0 -76497.93 0 -76497.93 -0.30108178 152161.94 10200 0 -76497.93 0 -76497.93 -2.8967719 152162.09 10300 0 -76497.93 0 -76497.93 -0.81885716 152161.97 10400 0 -76497.93 0 -76497.93 -0.58772248 152161.96 10500 0 -76497.93 0 -76497.93 -0.64592794 152161.95 10600 0 -76497.93 0 -76497.93 -0.13356534 152161.92 10700 0 -76497.93 0 -76497.93 -0.22899088 152161.93 10800 0 -76497.93 0 -76497.93 -0.86706025 152161.96 10900 0 -76497.93 0 -76497.93 0.086661304 152161.91 11000 0 -76497.93 0 -76497.93 -0.33652198 152161.93 11100 0 -76497.93 0 -76497.93 -0.65293049 152161.96 11200 0 -76497.93 0 -76497.93 -0.007866199 152161.92 11300 0 -76497.93 0 -76497.93 0.012874424 152161.93 11400 0 -76497.93 0 -76497.93 -0.011701754 152161.93 11500 0 -76497.93 0 -76497.93 -0.0098543576 152161.93 11600 0 -76497.93 0 -76497.93 -0.0092732213 152161.93 11700 0 -76497.93 0 -76497.93 0.011001287 152161.93 11800 0 -76497.93 0 -76497.93 0.016273456 152162 11900 0 -76497.93 0 -76497.93 0.0067874069 152161.99 12000 0 -76497.93 0 -76497.93 0.021207767 152161.99 12100 0 -76497.93 0 -76497.93 0.020342358 152161.99 12200 0 -76497.93 0 -76497.93 -0.017787045 152161.99 12300 0 -76497.93 0 -76497.93 0.0030553742 152161.99 12400 0 -76497.93 0 -76497.93 0.079115053 152161.98 12500 0 -76497.93 0 -76497.93 0.053301323 152161.95 12600 0 -76497.93 0 -76497.93 0.13783097 152161.94 12700 0 -76497.93 0 -76497.93 -0.09447076 152161.96 12710 0 -76497.93 0 -76497.93 -0.20658402 152161.96 Loop time of 88.0252 on 32 procs for 5473 steps with 8640 atoms 80.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.7383476 -76497.9303116 -76497.9303116 Force two-norm initial, final = 336.472 0.0342122 Force max component initial, final = 318.704 0.0221707 Final line search alpha, max atom move = 1.9706e-05 4.36895e-07 Iterations, force evaluations = 5473 17572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.98 | 63.854 | 69.274 | 81.2 | 72.54 Neigh | 3.6958 | 8.1171 | 9.593 | 71.4 | 9.22 Comm | 5.7792 | 11.945 | 28.214 | 231.3 | 13.57 Output | 0.0053093 | 0.0054046 | 0.0058594 | 0.1 | 0.01 Modify | 0.026409 | 0.036124 | 0.044689 | 2.6 | 0.04 Other | | 4.067 | | | 4.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 4470 Dangerous builds = 3357 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12710 0 -76497.93 0 -76497.93 -0.20658402 152161.96 12800 0 -76497.93 0 -76497.93 0.00064124662 152161.95 12900 0 -76497.93 0 -76497.93 -0.014141741 152161.95 13000 0 -76497.93 0 -76497.93 -0.0084003561 152161.95 13100 0 -76497.93 0 -76497.93 -0.11182419 152161.96 13200 0 -76497.93 0 -76497.93 0.00010776142 152161.95 13300 0 -76497.93 0 -76497.93 0.022935331 152161.95 13400 0 -76497.93 0 -76497.93 0.24065036 152161.94 13500 0 -76497.93 0 -76497.93 -0.046938889 152161.95 13600 0 -76497.93 0 -76497.93 -0.048662625 152161.95 13700 0 -76497.93 0 -76497.93 -0.0042308864 152161.95 13800 0 -76497.93 0 -76497.93 -0.05523438 152161.95 13900 0 -76497.93 0 -76497.93 -0.027666113 152161.95 14000 0 -76497.93 0 -76497.93 -0.010956496 152161.95 14100 0 -76497.93 0 -76497.93 0.048083445 152161.95 14200 0 -76497.93 0 -76497.93 -0.0024804038 152161.95 14300 0 -76497.93 0 -76497.93 -0.011181376 152161.95 14400 0 -76497.93 0 -76497.93 -0.15516732 152161.96 14500 0 -76497.93 0 -76497.93 -0.040567278 152161.95 14600 0 -76497.93 0 -76497.93 -0.073992452 152161.96 14700 0 -76497.93 0 -76497.93 0.0026331622 152161.95 14800 0 -76497.93 0 -76497.93 -0.024251101 152161.95 14900 0 -76497.93 0 -76497.93 -0.025108635 152161.95 15000 0 -76497.93 0 -76497.93 -0.00074283147 152161.95 15100 0 -76497.93 0 -76497.93 -0.0025358335 152161.95 15200 0 -76497.93 0 -76497.93 0.010400323 152161.95 15300 0 -76497.93 0 -76497.93 -0.0039615426 152161.95 15400 0 -76497.93 0 -76497.93 -0.063438161 152161.95 15500 0 -76497.93 0 -76497.93 -0.0077237724 152161.95 15600 0 -76497.93 0 -76497.93 -0.0089780257 152161.95 15700 0 -76497.93 0 -76497.93 -0.011250395 152161.95 15800 0 -76497.93 0 -76497.93 0.0062656673 152161.95 15900 0 -76497.93 0 -76497.93 -0.0011715183 152161.95 16000 0 -76497.93 0 -76497.93 0.028123689 152161.95 16100 0 -76497.93 0 -76497.93 0.13365312 152161.94 16200 0 -76497.93 0 -76497.93 0.0029731128 152161.95 16300 0 -76497.93 0 -76497.93 0.0075091294 152161.95 16400 0 -76497.93 0 -76497.93 0.0045786632 152161.95 16500 0 -76497.93 0 -76497.93 -0.052185673 152161.95 16600 0 -76497.93 0 -76497.93 0.043304963 152161.95 16700 0 -76497.93 0 -76497.93 -0.011107141 152161.95 16800 0 -76497.93 0 -76497.93 -0.0071655342 152161.95 16882 0 -76497.93 0 -76497.93 -0.0049230916 152161.95 Loop time of 55.6453 on 32 procs for 4172 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.9303116 -76497.9303119 -76497.9303119 Force two-norm initial, final = 0.0342145 0.00911265 Force max component initial, final = 0.0221578 0.00785339 Final line search alpha, max atom move = 0.000184145 1.44616e-06 Iterations, force evaluations = 4172 11487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.202 | 41.498 | 45.188 | 71.6 | 74.58 Neigh | 1.7205 | 3.7806 | 4.4685 | 48.7 | 6.79 Comm | 3.5523 | 7.5869 | 18.34 | 190.8 | 13.63 Output | 0.0039048 | 0.0040212 | 0.0043421 | 0.1 | 0.01 Modify | 0.017597 | 0.024216 | 0.030631 | 2.3 | 0.04 Other | | 2.751 | | | 4.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 2082 Dangerous builds = 1363 print "GAMMA: $a $b ${ener}" GAMMA: 3 41 -76497.9303119285 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 42*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-42y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.416 0 -76373.416 -442.00417 100 0 -76454.065 0 -76454.065 -1297.2012 200 0 -76475.289 0 -76475.289 -2559.899 300 0 -76489.936 0 -76489.936 -4086.0313 400 0 -76495.63 0 -76495.63 -3284.3145 500 0 -76497.667 0 -76497.667 -832.89955 600 0 -76497.736 0 -76497.736 -508.47996 700 0 -76497.753 0 -76497.753 -398.11614 800 0 -76497.759 0 -76497.759 -351.06139 900 0 -76497.814 0 -76497.814 373.06466 1000 0 -76497.815 0 -76497.815 412.98434 1100 0 -76497.815 0 -76497.815 412.98434 1200 0 -76497.815 0 -76497.815 412.98434 1300 0 -76497.815 0 -76497.815 412.98434 1400 0 -76497.815 0 -76497.815 412.98434 1500 0 -76497.815 0 -76497.815 412.98434 1600 0 -76497.815 0 -76497.815 412.98434 1700 0 -76497.815 0 -76497.815 412.98434 1800 0 -76497.815 0 -76497.815 412.98434 1900 0 -76497.815 0 -76497.815 412.98434 2000 0 -76497.815 0 -76497.815 412.98434 2100 0 -76497.815 0 -76497.815 412.98434 2200 0 -76497.815 0 -76497.815 412.98434 2300 0 -76497.815 0 -76497.815 412.98434 2400 0 -76497.815 0 -76497.815 412.98434 2500 0 -76497.815 0 -76497.815 412.98434 2600 0 -76497.815 0 -76497.815 412.98434 2700 0 -76497.815 0 -76497.815 412.98434 2800 0 -76497.815 0 -76497.815 412.98434 2900 0 -76497.815 0 -76497.815 412.98434 3000 0 -76497.815 0 -76497.815 412.98434 3100 0 -76497.815 0 -76497.815 412.98434 3200 0 -76497.815 0 -76497.815 412.98434 3300 0 -76497.815 0 -76497.815 412.98434 3400 0 -76497.815 0 -76497.815 412.98434 3500 0 -76497.815 0 -76497.815 412.98434 3600 0 -76497.815 0 -76497.815 412.98434 3700 0 -76497.815 0 -76497.815 412.98434 3800 0 -76497.815 0 -76497.815 412.98434 3900 0 -76497.815 0 -76497.815 412.98434 4000 0 -76497.815 0 -76497.815 412.98434 4100 0 -76497.815 0 -76497.815 412.98434 4200 0 -76497.815 0 -76497.815 412.98434 4300 0 -76497.815 0 -76497.815 412.98434 4400 0 -76497.815 0 -76497.815 412.98434 4500 0 -76497.815 0 -76497.815 412.98434 4600 0 -76497.815 0 -76497.815 412.98434 4700 0 -76497.815 0 -76497.815 412.98434 4800 0 -76497.815 0 -76497.815 412.98434 4900 0 -76497.815 0 -76497.815 412.98434 5000 0 -76497.815 0 -76497.815 412.98434 5100 0 -76497.815 0 -76497.815 412.98434 5200 0 -76497.815 0 -76497.815 412.98434 5300 0 -76497.815 0 -76497.815 412.98434 5400 0 -76497.815 0 -76497.815 412.98434 5500 0 -76497.815 0 -76497.815 412.98434 5600 0 -76497.815 0 -76497.815 412.98434 5700 0 -76497.815 0 -76497.815 412.98434 5800 0 -76497.815 0 -76497.815 412.98434 5900 0 -76497.815 0 -76497.815 412.98434 6000 0 -76497.815 0 -76497.815 412.98434 6100 0 -76497.815 0 -76497.815 412.98434 6200 0 -76497.815 0 -76497.815 412.98434 6300 0 -76497.815 0 -76497.815 412.98434 6400 0 -76497.815 0 -76497.815 412.98434 6500 0 -76497.815 0 -76497.815 412.98434 6600 0 -76497.815 0 -76497.815 412.98434 6700 0 -76497.815 0 -76497.815 412.98434 6800 0 -76497.815 0 -76497.815 412.98434 6900 0 -76497.815 0 -76497.815 412.98434 7000 0 -76497.815 0 -76497.815 412.98434 7100 0 -76497.815 0 -76497.815 412.98434 7200 0 -76497.815 0 -76497.815 412.98434 7300 0 -76497.815 0 -76497.815 412.98434 7400 0 -76497.815 0 -76497.815 412.98434 7500 0 -76497.815 0 -76497.815 412.98434 7600 0 -76497.815 0 -76497.815 412.98434 7700 0 -76497.815 0 -76497.815 412.98434 7800 0 -76497.815 0 -76497.815 412.98434 7900 0 -76497.815 0 -76497.815 412.98434 8000 0 -76497.815 0 -76497.815 412.98434 8100 0 -76497.815 0 -76497.815 412.98434 8200 0 -76497.815 0 -76497.815 412.98434 8300 0 -76497.815 0 -76497.815 412.98434 8400 0 -76497.815 0 -76497.815 412.98434 8500 0 -76497.815 0 -76497.815 412.98434 8600 0 -76497.815 0 -76497.815 412.98434 8700 0 -76497.815 0 -76497.815 412.98434 8800 0 -76497.815 0 -76497.815 412.98434 8900 0 -76497.815 0 -76497.815 412.98434 9000 0 -76497.815 0 -76497.815 412.98434 9100 0 -76497.815 0 -76497.815 412.98434 9200 0 -76497.815 0 -76497.815 412.98434 9300 0 -76497.815 0 -76497.815 412.98434 9400 0 -76497.815 0 -76497.815 412.98434 9500 0 -76497.815 0 -76497.815 412.98434 9600 0 -76497.815 0 -76497.815 412.98434 9700 0 -76497.815 0 -76497.815 412.98434 9800 0 -76497.815 0 -76497.815 412.98434 9900 0 -76497.815 0 -76497.815 412.98434 10000 0 -76497.815 0 -76497.815 412.98434 10100 0 -76497.815 0 -76497.815 412.98434 10200 0 -76497.815 0 -76497.815 412.98434 10300 0 -76497.815 0 -76497.815 412.98434 10400 0 -76497.815 0 -76497.815 412.98434 10500 0 -76497.815 0 -76497.815 412.98434 10600 0 -76497.815 0 -76497.815 412.98434 10683 0 -76497.815 0 -76497.815 412.98434 Loop time of 431.406 on 32 procs for 10683 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76373.4164429 -76497.8153413 -76497.8153413 Force two-norm initial, final = 33.8614 0.039617 Force max component initial, final = 3.71591 0.0181761 Final line search alpha, max atom move = 0.0171929 0.0003125 Iterations, force evaluations = 10683 100002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.52 | 356.75 | 395.42 | 260.8 | 82.69 Neigh | 0.0041502 | 0.0091848 | 0.011095 | 2.4 | 0.00 Comm | 27.78 | 63.912 | 155.82 | 572.1 | 14.81 Output | 0.010424 | 0.010591 | 0.011504 | 0.2 | 0.00 Modify | 0.17617 | 0.21316 | 0.26294 | 4.5 | 0.05 Other | | 10.51 | | | 2.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068 ave 39735 max 17792 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090175 Ave neighs/atom = 126.178 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 10683 0 -76497.815 0 -76497.815 412.98434 10700 0 -76497.815 0 -76497.815 412.98434 10800 0 -76497.815 0 -76497.815 412.98434 10900 0 -76497.815 0 -76497.815 412.98434 11000 0 -76497.815 0 -76497.815 412.98434 11100 0 -76497.815 0 -76497.815 412.98434 11200 0 -76497.815 0 -76497.815 412.98434 11300 0 -76497.815 0 -76497.815 412.98434 11400 0 -76497.815 0 -76497.815 412.98434 11500 0 -76497.815 0 -76497.815 412.98434 11600 0 -76497.815 0 -76497.815 412.98434 11700 0 -76497.815 0 -76497.815 412.98434 11800 0 -76497.815 0 -76497.815 412.98434 11900 0 -76497.815 0 -76497.815 412.98434 12000 0 -76497.815 0 -76497.815 412.98434 12100 0 -76497.815 0 -76497.815 412.98434 12200 0 -76497.815 0 -76497.815 412.98434 12300 0 -76497.815 0 -76497.815 412.98434 12400 0 -76497.815 0 -76497.815 412.98434 12500 0 -76497.815 0 -76497.815 412.98434 12600 0 -76497.815 0 -76497.815 412.98434 12700 0 -76497.815 0 -76497.815 412.98434 12800 0 -76497.815 0 -76497.815 412.98434 12900 0 -76497.815 0 -76497.815 412.98434 13000 0 -76497.815 0 -76497.815 412.98434 13100 0 -76497.815 0 -76497.815 412.98434 13200 0 -76497.815 0 -76497.815 412.98434 13300 0 -76497.815 0 -76497.815 412.98434 13400 0 -76497.815 0 -76497.815 412.98434 13500 0 -76497.815 0 -76497.815 412.98434 13600 0 -76497.815 0 -76497.815 412.98434 13700 0 -76497.815 0 -76497.815 412.98434 13800 0 -76497.815 0 -76497.815 412.98434 13900 0 -76497.815 0 -76497.815 412.98434 14000 0 -76497.815 0 -76497.815 412.98434 14100 0 -76497.815 0 -76497.815 412.98434 14200 0 -76497.815 0 -76497.815 412.98434 14300 0 -76497.815 0 -76497.815 412.98434 14400 0 -76497.815 0 -76497.815 412.98434 14500 0 -76497.815 0 -76497.815 412.98434 14600 0 -76497.815 0 -76497.815 412.98434 14700 0 -76497.815 0 -76497.815 412.98434 14800 0 -76497.815 0 -76497.815 412.98434 14900 0 -76497.815 0 -76497.815 412.98434 15000 0 -76497.815 0 -76497.815 412.98434 15100 0 -76497.815 0 -76497.815 412.98434 15200 0 -76497.815 0 -76497.815 412.98434 15300 0 -76497.815 0 -76497.815 412.98434 15400 0 -76497.815 0 -76497.815 412.98434 15500 0 -76497.815 0 -76497.815 412.98434 15600 0 -76497.815 0 -76497.815 412.98434 15700 0 -76497.815 0 -76497.815 412.98434 15800 0 -76497.815 0 -76497.815 412.98434 15900 0 -76497.815 0 -76497.815 412.98434 16000 0 -76497.815 0 -76497.815 412.98434 16100 0 -76497.815 0 -76497.815 412.98434 16200 0 -76497.815 0 -76497.815 412.98434 16300 0 -76497.815 0 -76497.815 412.98434 16400 0 -76497.815 0 -76497.815 412.98434 16500 0 -76497.815 0 -76497.815 412.98434 16600 0 -76497.815 0 -76497.815 412.98434 16700 0 -76497.815 0 -76497.815 412.98434 16800 0 -76497.815 0 -76497.815 412.98434 16900 0 -76497.815 0 -76497.815 412.98434 17000 0 -76497.815 0 -76497.815 412.98434 17100 0 -76497.815 0 -76497.815 412.98434 17200 0 -76497.815 0 -76497.815 412.98434 17300 0 -76497.815 0 -76497.815 412.98434 17400 0 -76497.815 0 -76497.815 412.98434 17500 0 -76497.815 0 -76497.815 412.98434 17600 0 -76497.815 0 -76497.815 412.98434 17700 0 -76497.815 0 -76497.815 412.98434 17800 0 -76497.815 0 -76497.815 412.98434 17900 0 -76497.815 0 -76497.815 412.98434 18000 0 -76497.815 0 -76497.815 412.98434 18100 0 -76497.815 0 -76497.815 412.98434 18200 0 -76497.815 0 -76497.815 412.98434 18300 0 -76497.815 0 -76497.815 412.98434 18400 0 -76497.815 0 -76497.815 412.98434 18500 0 -76497.815 0 -76497.815 412.98434 18600 0 -76497.815 0 -76497.815 412.98434 18700 0 -76497.815 0 -76497.815 412.98434 18800 0 -76497.815 0 -76497.815 412.98434 18900 0 -76497.815 0 -76497.815 412.98434 19000 0 -76497.815 0 -76497.815 412.98434 19100 0 -76497.815 0 -76497.815 412.98434 19200 0 -76497.815 0 -76497.815 412.98434 19300 0 -76497.815 0 -76497.815 412.98434 19400 0 -76497.815 0 -76497.815 412.98434 19500 0 -76497.815 0 -76497.815 412.98434 19600 0 -76497.815 0 -76497.815 412.98434 19700 0 -76497.815 0 -76497.815 412.98434 19800 0 -76497.815 0 -76497.815 412.98434 19900 0 -76497.815 0 -76497.815 412.98434 20000 0 -76497.815 0 -76497.815 412.98434 20100 0 -76497.815 0 -76497.815 412.98434 20200 0 -76497.815 0 -76497.815 412.98434 20300 0 -76497.815 0 -76497.815 412.98434 20400 0 -76497.815 0 -76497.815 412.98434 20500 0 -76497.815 0 -76497.815 412.98434 20600 0 -76497.815 0 -76497.815 412.98434 20683 0 -76497.815 0 -76497.815 412.98434 Loop time of 426.105 on 32 procs for 10000 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76497.8153413 -76497.8153413 -76497.8153413 Force two-norm initial, final = 0.039617 0.039617 Force max component initial, final = 0.0181761 0.0181761 Final line search alpha, max atom move = 0.0171929 0.0003125 Iterations, force evaluations = 10000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.13 | 352.59 | 390.25 | 254.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 27.98 | 62.963 | 154.32 | 564.1 | 14.78 Output | 0.009795 | 0.0099308 | 0.01072 | 0.2 | 0.00 Modify | 0.14912 | 0.21902 | 0.31287 | 9.0 | 0.05 Other | | 10.32 | | | 2.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20683 0 -76497.815 0 -76497.815 412.98434 152119.73 20700 0 -76498.005 0 -76498.005 12.762969 152142.58 20800 0 -76498.008 0 -76498.008 -5.9240869 152143.47 20900 0 -76498.008 0 -76498.008 -9.6872108 152143.42 21000 0 -76498.008 0 -76498.008 -1.0450556 152142.77 21100 0 -76498.008 0 -76498.008 0.677463 152142.2 21200 0 -76498.008 0 -76498.008 -0.12143603 152142.1 21300 0 -76498.008 0 -76498.008 0.30019039 152141.88 21400 0 -76498.008 0 -76498.008 -0.15962031 152141.81 21500 0 -76498.008 0 -76498.008 0.083543443 152141.66 21600 0 -76498.009 0 -76498.009 -1.5359905 152141.39 21700 0 -76498.009 0 -76498.009 -0.69918871 152141.32 21800 0 -76498.009 0 -76498.009 -1.0077764 152141.3 21900 0 -76498.009 0 -76498.009 0.0088474594 152141.19 22000 0 -76498.009 0 -76498.009 -0.0074194527 152140.61 22100 0 -76498.009 0 -76498.009 0.1777507 152140.6 22200 0 -76498.009 0 -76498.009 0.56133614 152140.58 22300 0 -76498.009 0 -76498.009 0.290708 152140.61 22400 0 -76498.009 0 -76498.009 0.15074221 152140.61 22500 0 -76498.009 0 -76498.009 0.87212524 152140.57 22600 0 -76498.009 0 -76498.009 0.10762788 152140.61 22700 0 -76498.009 0 -76498.009 0.62233614 152140.58 22800 0 -76498.009 0 -76498.009 0.17147244 152140.61 22900 0 -76498.009 0 -76498.009 0.3352246 152140.6 23000 0 -76498.009 0 -76498.009 0.22205679 152140.6 23100 0 -76498.009 0 -76498.009 0.18538158 152140.61 23200 0 -76498.009 0 -76498.009 0.29510549 152140.6 23300 0 -76498.009 0 -76498.009 0.31865958 152140.61 23400 0 -76498.009 0 -76498.009 0.36387292 152140.6 23500 0 -76498.009 0 -76498.009 0.1208125 152140.61 23600 0 -76498.009 0 -76498.009 0.11555928 152140.61 23700 0 -76498.009 0 -76498.009 0.39292472 152140.59 23800 0 -76498.009 0 -76498.009 0.45606829 152140.58 23900 0 -76498.009 0 -76498.009 0.18089185 152140.59 24000 0 -76498.009 0 -76498.009 0.46156785 152140.57 24100 0 -76498.009 0 -76498.009 0.25456972 152140.58 24200 0 -76498.009 0 -76498.009 0.18100282 152140.58 24300 0 -76498.009 0 -76498.009 0.3536287 152140.57 24400 0 -76498.009 0 -76498.009 0.19625566 152140.57 24500 0 -76498.009 0 -76498.009 0.14456484 152140.58 24600 0 -76498.009 0 -76498.009 0.13618113 152140.58 24700 0 -76498.009 0 -76498.009 0.4607022 152140.55 24800 0 -76498.009 0 -76498.009 0.18255752 152140.58 24900 0 -76498.009 0 -76498.009 0.1404414 152140.58 25000 0 -76498.009 0 -76498.009 0.22002576 152140.57 25100 0 -76498.009 0 -76498.009 0.34841546 152140.56 25200 0 -76498.009 0 -76498.009 0.19384862 152140.58 25300 0 -76498.009 0 -76498.009 0.19102698 152140.57 25400 0 -76498.009 0 -76498.009 0.123457 152140.58 25500 0 -76498.009 0 -76498.009 0.27050148 152140.56 25600 0 -76498.009 0 -76498.009 0.1644004 152140.57 25700 0 -76498.009 0 -76498.009 0.17015215 152140.57 25800 0 -76498.009 0 -76498.009 0.16476214 152140.57 25900 0 -76498.009 0 -76498.009 0.50141023 152140.53 26000 0 -76498.009 0 -76498.009 0.22115679 152140.56 26100 0 -76498.009 0 -76498.009 0.13844593 152140.57 26200 0 -76498.009 0 -76498.009 0.21174764 152140.56 26300 0 -76498.009 0 -76498.009 0.3770735 152140.55 26400 0 -76498.009 0 -76498.009 0.21546925 152140.56 26500 0 -76498.009 0 -76498.009 0.11429333 152140.56 26600 0 -76498.009 0 -76498.009 0.44181612 152140.54 26700 0 -76498.009 0 -76498.009 0.059916288 152140.56 26800 0 -76498.009 0 -76498.009 0.3615851 152140.54 26900 0 -76498.009 0 -76498.009 0.18004971 152140.56 27000 0 -76498.009 0 -76498.009 0.12620764 152140.56 27100 0 -76498.009 0 -76498.009 0.20099538 152140.55 27200 0 -76498.009 0 -76498.009 0.12041453 152140.56 27300 0 -76498.009 0 -76498.009 0.17813072 152140.55 27400 0 -76498.009 0 -76498.009 0.19523511 152140.55 27500 0 -76498.009 0 -76498.009 0.28868541 152140.54 27600 0 -76498.009 0 -76498.009 0.22226101 152140.55 27700 0 -76498.009 0 -76498.009 0.35131801 152140.54 27800 0 -76498.009 0 -76498.009 0.18173259 152140.54 27900 0 -76498.009 0 -76498.009 0.114722 152140.55 28000 0 -76498.009 0 -76498.009 0.095996291 152140.55 28100 0 -76498.009 0 -76498.009 0.089243073 152140.55 28200 0 -76498.009 0 -76498.009 0.13520933 152140.54 28300 0 -76498.009 0 -76498.009 0.14251488 152140.54 28400 0 -76498.009 0 -76498.009 0.41269724 152140.53 28500 0 -76498.009 0 -76498.009 0.12233493 152140.54 28600 0 -76498.009 0 -76498.009 0.15490404 152140.54 28700 0 -76498.009 0 -76498.009 0.060778639 152140.54 28800 0 -76498.009 0 -76498.009 -0.0019994537 152140.55 28900 0 -76498.009 0 -76498.009 -0.1365382 152140.55 29000 0 -76498.009 0 -76498.009 0.05536684 152140.54 29100 0 -76498.009 0 -76498.009 0.0015468563 152140.53 29200 0 -76498.009 0 -76498.009 -0.080955736 152140.53 29300 0 -76498.009 0 -76498.009 -0.069376872 152140.53 29400 0 -76498.009 0 -76498.009 -0.45066732 152140.56 29500 0 -76498.009 0 -76498.009 -0.54936887 152140.55 29600 0 -76498.009 0 -76498.009 -0.20449657 152140.54 29700 0 -76498.009 0 -76498.009 -0.25301006 152140.54 29800 0 -76498.009 0 -76498.009 -0.055947694 152140.53 29900 0 -76498.009 0 -76498.009 -0.5929293 152140.56 30000 0 -76498.009 0 -76498.009 0.40602791 152140.5 30100 0 -76498.009 0 -76498.009 -0.013619422 152140.52 30200 0 -76498.009 0 -76498.009 0.0074891891 152140.53 30300 0 -76498.009 0 -76498.009 -0.11584106 152140.53 30400 0 -76498.009 0 -76498.009 0.027574874 152140.53 30500 0 -76498.009 0 -76498.009 -0.10520219 152140.54 30600 0 -76498.009 0 -76498.009 0.5158076 152140.49 30700 0 -76498.009 0 -76498.009 0.089466659 152140.52 30800 0 -76498.009 0 -76498.009 0.049238628 152140.52 30900 0 -76498.009 0 -76498.009 0.032304606 152140.52 31000 0 -76498.009 0 -76498.009 0.11256628 152140.48 31100 0 -76498.009 0 -76498.009 0.030335269 152140.53 31200 0 -76498.009 0 -76498.009 0.0016010934 152140.52 31300 0 -76498.009 0 -76498.009 0.24679172 152140.51 31400 0 -76498.009 0 -76498.009 -0.10587155 152140.53 31500 0 -76498.009 0 -76498.009 -0.15680467 152140.53 31600 0 -76498.009 0 -76498.009 -0.3446347 152140.54 31700 0 -76498.009 0 -76498.009 -0.0045879421 152140.52 31800 0 -76498.009 0 -76498.009 -0.044715407 152140.52 31900 0 -76498.009 0 -76498.009 -0.23953605 152140.53 32000 0 -76498.009 0 -76498.009 -0.41978461 152140.54 32100 0 -76498.009 0 -76498.009 -0.03678138 152140.52 32200 0 -76498.009 0 -76498.009 -0.27163965 152140.53 32300 0 -76498.009 0 -76498.009 -0.63483742 152140.55 32400 0 -76498.009 0 -76498.009 -0.011931195 152140.52 32500 0 -76498.009 0 -76498.009 -0.024366072 152140.52 32600 0 -76498.009 0 -76498.009 -0.30071257 152140.53 32700 0 -76498.009 0 -76498.009 -0.30328496 152140.53 32800 0 -76498.009 0 -76498.009 -0.043795247 152140.52 32900 0 -76498.009 0 -76498.009 -0.032895587 152140.52 33000 0 -76498.009 0 -76498.009 -0.11087682 152140.52 33100 0 -76498.009 0 -76498.009 -0.10731671 152140.52 33200 0 -76498.009 0 -76498.009 -0.069557981 152140.52 33300 0 -76498.009 0 -76498.009 -0.19812674 152140.53 33400 0 -76498.009 0 -76498.009 -0.04655973 152140.52 33500 0 -76498.009 0 -76498.009 -0.20051635 152140.53 33600 0 -76498.009 0 -76498.009 -0.16570033 152140.53 33700 0 -76498.009 0 -76498.009 -0.087264695 152140.52 33800 0 -76498.009 0 -76498.009 -0.11291991 152140.52 33900 0 -76498.009 0 -76498.009 -0.10265036 152140.52 34000 0 -76498.009 0 -76498.009 -0.074499413 152140.52 34100 0 -76498.009 0 -76498.009 -0.073071492 152140.52 34200 0 -76498.009 0 -76498.009 -0.052749351 152140.52 34300 0 -76498.009 0 -76498.009 -0.50361025 152140.54 34329 0 -76455.297 0 -76455.297 -402.8245 152140.54 Loop time of 195.214 on 32 procs for 13646 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8153413 -76498.0088893 -76455.2969493 Force two-norm initial, final = 328.113 67.8296 Force max component initial, final = 297.613 47.1073 Final line search alpha, max atom move = 1.06785e-06 5.03033e-05 Iterations, force evaluations = 13646 31896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.59 | 121.39 | 126.6 | 47.8 | 62.18 Neigh | 18.8 | 41.305 | 48.784 | 161.1 | 21.16 Comm | 13.425 | 24.5 | 54.392 | 294.2 | 12.55 Output | 0.013501 | 0.01369 | 0.014846 | 0.2 | 0.01 Modify | 0.050369 | 0.06932 | 0.086309 | 3.8 | 0.04 Other | | 7.938 | | | 4.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 22748 Dangerous builds = 21748 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34329 0 -76498.009 0 -76498.009 -0.34847345 152140.54 34400 0 -76498.009 0 -76498.009 -0.46561313 152140.54 34500 0 -76498.009 0 -76498.009 -0.11859595 152140.52 34600 0 -76498.009 0 -76498.009 -1.5531092 152140.6 34700 0 -76498.009 0 -76498.009 -0.25189581 152140.53 34800 0 -76498.009 0 -76498.009 -0.1514158 152140.53 34900 0 -76498.009 0 -76498.009 0.0096799353 152140.52 35000 0 -76498.009 0 -76498.009 0.0029010139 152140.52 35100 0 -76498.009 0 -76498.009 -0.1653509 152140.53 35200 0 -76498.009 0 -76498.009 -0.13042177 152140.52 35300 0 -76498.009 0 -76498.009 0.197426 152140.51 35400 0 -76498.009 0 -76498.009 0.02868397 152140.52 35500 0 -76498.009 0 -76498.009 -0.11038659 152140.52 35600 0 -76498.009 0 -76498.009 0.0028391781 152140.52 35700 0 -76498.009 0 -76498.009 -0.039196512 152140.52 35800 0 -76498.009 0 -76498.009 -0.14340913 152140.52 35900 0 -76498.009 0 -76498.009 0.052653524 152140.51 36000 0 -76498.009 0 -76498.009 -0.058056499 152140.52 36100 0 -76498.009 0 -76498.009 0.27669079 152140.5 36200 0 -76498.009 0 -76498.009 0.61090426 152140.48 36300 0 -76498.009 0 -76498.009 0.95745015 152140.46 36400 0 -76498.009 0 -76498.009 -0.010284517 152140.51 36500 0 -76498.009 0 -76498.009 -0.0045674218 152140.52 36600 0 -76498.009 0 -76498.009 0.11100403 152140.51 36700 0 -76498.009 0 -76498.009 0.029427745 152140.51 36800 0 -76498.009 0 -76498.009 -0.055867887 152140.52 36900 0 -76498.009 0 -76498.009 -0.3498609 152140.53 37000 0 -76498.009 0 -76498.009 -0.0062262861 152140.51 37100 0 -76498.009 0 -76498.009 0.13476183 152140.51 37200 0 -76498.009 0 -76498.009 -0.021492363 152140.52 37300 0 -76498.009 0 -76498.009 0.037033985 152140.51 37400 0 -76498.009 0 -76498.009 -0.0037051837 152140.51 37500 0 -76498.009 0 -76498.009 0.02543044 152140.51 37600 0 -76498.009 0 -76498.009 0.038228104 152140.51 37700 0 -76498.009 0 -76498.009 -0.18314431 152140.52 37800 0 -76498.009 0 -76498.009 -0.043360225 152140.52 37900 0 -76498.009 0 -76498.009 -0.05210249 152140.52 38000 0 -76498.009 0 -76498.009 0.012705028 152140.51 38100 0 -76498.009 0 -76498.009 0.083490971 152140.51 38200 0 -76498.009 0 -76498.009 -0.0085010584 152140.51 38300 0 -76498.009 0 -76498.009 -0.032529106 152140.52 38400 0 -76498.009 0 -76498.009 -0.074015781 152140.52 38500 0 -76498.009 0 -76498.009 -0.0021937178 152140.51 38600 0 -76498.009 0 -76498.009 0.0087647321 152140.51 38700 0 -76498.009 0 -76498.009 0.081128177 152140.51 38800 0 -76498.009 0 -76498.009 0.0046006348 152140.51 38900 0 -76498.009 0 -76498.009 0.1083107 152140.51 39000 0 -76498.009 0 -76498.009 -0.11674862 152140.52 39100 0 -76498.009 0 -76498.009 -0.0048438889 152140.51 39200 0 -76498.009 0 -76498.009 -0.0078958657 152140.52 39300 0 -76498.009 0 -76498.009 0.011427647 152140.51 39400 0 -76498.009 0 -76498.009 0.071313671 152140.5 39500 0 -76498.009 0 -76498.009 0.036028083 152140.51 39600 0 -76498.009 0 -76498.009 -0.33018164 152140.53 39700 0 -76498.009 0 -76498.009 0.10243442 152140.51 39800 0 -76498.009 0 -76498.009 -0.23123552 152140.56 39900 0 -76498.009 0 -76498.009 -0.0056899324 152140.51 40000 0 -76498.009 0 -76498.009 0.018198233 152140.51 40100 0 -76498.009 0 -76498.009 -0.16598384 152140.52 40163 0 -76498.009 0 -76498.009 -0.054868744 152140.51 Loop time of 89.9335 on 32 procs for 5834 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0088893 -76498.0089865 -76498.0089865 Force two-norm initial, final = 0.0943962 0.0224613 Force max component initial, final = 0.0740918 0.0177555 Final line search alpha, max atom move = 4.58915e-05 8.14826e-07 Iterations, force evaluations = 5834 18285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.974 | 66.304 | 72.298 | 87.4 | 73.73 Neigh | 3.1121 | 6.8401 | 8.0833 | 65.5 | 7.61 Comm | 5.8494 | 12.382 | 29.272 | 233.8 | 13.77 Output | 0.0056291 | 0.0057328 | 0.006232 | 0.1 | 0.01 Modify | 0.026875 | 0.039983 | 0.055119 | 3.5 | 0.04 Other | | 4.362 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 3766 Dangerous builds = 2643 print "GAMMA: $a $b ${ener}" GAMMA: 3 42 -76498.0089865476 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 43*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-43y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.862 0 -76373.862 -348.03831 100 0 -76452.857 0 -76452.857 -1116.0539 200 0 -76472.871 0 -76472.871 -2702.2415 300 0 -76486.241 0 -76486.241 -3154.5509 400 0 -76494.743 0 -76494.743 -3929.7795 500 0 -76497.702 0 -76497.702 -1009.0509 600 0 -76497.796 0 -76497.796 -487.17422 700 0 -76497.809 0 -76497.809 -375.69376 800 0 -76497.849 0 -76497.849 186.54275 900 0 -76497.853 0 -76497.853 223.26973 1000 0 -76497.856 0 -76497.856 313.04002 1100 0 -76497.863 0 -76497.863 770.6863 1200 0 -76497.863 0 -76497.863 766.91538 1300 0 -76497.863 0 -76497.863 763.52711 1400 0 -76497.863 0 -76497.863 756.8685 1500 0 -76497.863 0 -76497.863 739.02698 1600 0 -76497.863 0 -76497.863 737.50663 1700 0 -76497.863 0 -76497.863 736.43646 1800 0 -76497.863 0 -76497.863 735.97694 1900 0 -76497.863 0 -76497.863 734.98149 2000 0 -76497.863 0 -76497.863 734.65559 2100 0 -76497.863 0 -76497.863 734.54316 2200 0 -76497.863 0 -76497.863 734.45294 2300 0 -76497.863 0 -76497.863 733.44322 2400 0 -76497.863 0 -76497.863 733.24193 2500 0 -76497.863 0 -76497.863 733.17911 2600 0 -76497.863 0 -76497.863 733.13848 2700 0 -76497.863 0 -76497.863 733.15358 2764 0 -76497.863 0 -76497.863 733.13778 Loop time of 42.6795 on 32 procs for 2764 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.8623068 -76497.8633036 -76497.8633036 Force two-norm initial, final = 33.152 9.41345e-05 Force max component initial, final = 3.71591 1.89424e-05 Final line search alpha, max atom move = 1 1.89424e-05 Iterations, force evaluations = 2764 9775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.97 | 34.829 | 38.709 | 81.3 | 81.61 Neigh | 0.004138 | 0.0091787 | 0.011103 | 2.4 | 0.02 Comm | 2.8517 | 6.3781 | 15.165 | 172.3 | 14.94 Output | 0.0026009 | 0.00267 | 0.0029185 | 0.1 | 0.01 Modify | 0.016821 | 0.021327 | 0.026751 | 2.0 | 0.05 Other | | 1.439 | | | 3.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34070.7 ave 39742 max 17792 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090262 Ave neighs/atom = 126.188 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2764 0 -76497.863 0 -76497.863 733.13778 2765 0 -76497.863 0 -76497.863 733.13451 Loop time of 0.0251781 on 32 procs for 1 steps with 8640 atoms 58.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8633036 -76497.8633036 -76497.8633036 Force two-norm initial, final = 9.41345e-05 8.75169e-05 Force max component initial, final = 1.89424e-05 1.3605e-05 Final line search alpha, max atom move = 1 1.3605e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008045 | 0.011297 | 0.012555 | 1.5 | 44.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083017 | 0.0020216 | 0.0051622 | 3.4 | 8.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.3553e-06 | 1.0252e-05 | 0.1 | 0.03 Other | | 0.01185 | | | 47.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2765 0 -76497.863 0 -76497.863 733.13451 152119.73 2800 0 -76498.048 0 -76498.048 103.22906 152155.68 2900 0 -76498.05 0 -76498.05 -0.54266203 152160.86 3000 0 -76498.05 0 -76498.05 -0.23946687 152161 3100 0 -76498.05 0 -76498.05 -0.62538397 152161.02 3200 0 -76498.05 0 -76498.05 -0.65466114 152161 3300 0 -76498.05 0 -76498.05 -0.22700123 152160.98 3400 0 -76498.05 0 -76498.05 -9.612455 152161.51 3500 0 -76498.05 0 -76498.05 -0.21574343 152161.25 3600 0 -76498.05 0 -76498.05 0.29729511 152161.29 3700 0 -76498.05 0 -76498.05 -0.021327187 152161.25 3800 0 -76498.05 0 -76498.05 -0.070347717 152161.29 3900 0 -76498.05 0 -76498.05 0.010811296 152161.3 4000 0 -76498.05 0 -76498.05 -0.1882633 152161.33 4100 0 -76498.05 0 -76498.05 -0.099790694 152161.32 4200 0 -76498.05 0 -76498.05 0.17799816 152161.31 4300 0 -76498.05 0 -76498.05 0.12830769 152161.33 4400 0 -76498.05 0 -76498.05 0.048329606 152161.33 4500 0 -76498.05 0 -76498.05 0.74575866 152161.57 4600 0 -76498.05 0 -76498.05 -0.0061374012 152161.59 4700 0 -76498.05 0 -76498.05 -0.096118419 152161.58 4800 0 -76498.05 0 -76498.05 -0.62966226 152161.64 4900 0 -76498.05 0 -76498.05 -0.048875034 152161.55 5000 0 -76498.05 0 -76498.05 0.055825744 152161.51 5100 0 -76498.05 0 -76498.05 0.0088716557 152161.51 5200 0 -76498.05 0 -76498.05 0.012119461 152161.51 5300 0 -76498.05 0 -76498.05 0.00059413692 152161.51 5400 0 -76498.05 0 -76498.05 -0.030453666 152161.51 5500 0 -76498.05 0 -76498.05 -0.084852563 152161.51 5600 0 -76498.05 0 -76498.05 -0.053420718 152161.45 5700 0 -76498.05 0 -76498.05 -0.10969366 152161.46 5800 0 -76498.05 0 -76498.05 0.028135891 152161.45 5900 0 -76498.05 0 -76498.05 -0.02627183 152161.45 6000 0 -76498.05 0 -76498.05 -0.09272171 152161.46 6100 0 -76498.05 0 -76498.05 -0.030456223 152161.46 6200 0 -76498.051 0 -76498.051 -0.23003556 152161.49 6300 0 -76498.051 0 -76498.051 -0.007414843 152161.47 6400 0 -76498.051 0 -76498.051 0.033200591 152161.47 6500 0 -76498.051 0 -76498.051 -0.0072909537 152161.47 6600 0 -76498.051 0 -76498.051 -0.00087370047 152161.51 6700 0 -76498.051 0 -76498.051 -0.027202057 152161.52 6800 0 -76498.051 0 -76498.051 -0.031104256 152161.49 6900 0 -76498.051 0 -76498.051 -0.65848357 152161.52 7000 0 -76498.051 0 -76498.051 -0.0015243775 152161.49 7100 0 -76498.051 0 -76498.051 -0.0040305462 152161.49 7200 0 -76498.051 0 -76498.051 -0.0068760933 152161.47 7300 0 -76498.051 0 -76498.051 -0.0040476306 152161.48 7400 0 -76498.051 0 -76498.051 -0.007969143 152161.48 7500 0 -76498.051 0 -76498.051 0.014377036 152161.48 7600 0 -76498.051 0 -76498.051 0.14501692 152161.48 7700 0 -76498.051 0 -76498.051 -0.0096975621 152161.48 7800 0 -76498.051 0 -76498.051 0.095347624 152161.48 7900 0 -76498.051 0 -76498.051 0.28686151 152161.47 8000 0 -76498.051 0 -76498.051 0.015990144 152161.48 8100 0 -76498.051 0 -76498.051 -0.0045637534 152161.48 8200 0 -76498.051 0 -76498.051 0.0038213411 152161.48 8300 0 -76498.051 0 -76498.051 -0.0023802092 152161.48 8400 0 -76498.051 0 -76498.051 0.0022279472 152161.49 8500 0 -76498.051 0 -76498.051 0.0023772497 152161.49 8600 0 -76498.051 0 -76498.051 0.08990497 152161.48 8700 0 -76498.051 0 -76498.051 -0.057481704 152161.49 8800 0 -76498.051 0 -76498.051 0.094270205 152161.48 8900 0 -76498.051 0 -76498.051 -0.0031460494 152161.49 9000 0 -76498.051 0 -76498.051 0.03058091 152161.49 9100 0 -76498.051 0 -76498.051 -0.49923203 152161.51 9200 0 -76498.051 0 -76498.051 -0.19972265 152161.49 9300 0 -76498.051 0 -76498.051 -0.0025255957 152161.48 9400 0 -76498.051 0 -76498.051 -0.31214172 152161.5 9500 0 -76498.051 0 -76498.051 0.0012790548 152161.48 9600 0 -76498.051 0 -76498.051 0.029300082 152161.48 9700 0 -76498.051 0 -76498.051 0.01266058 152161.48 9800 0 -76498.051 0 -76498.051 0.0036752691 152161.48 9900 0 -76498.051 0 -76498.051 -0.0027076003 152161.48 10000 0 -76498.051 0 -76498.051 0.016607462 152161.48 10100 0 -76498.051 0 -76498.051 -0.005272998 152161.49 10200 0 -76498.051 0 -76498.051 -0.015273236 152161.49 10300 0 -76498.051 0 -76498.051 -0.0058424022 152161.49 10400 0 -76498.051 0 -76498.051 0.085772099 152161.49 10500 0 -76498.051 0 -76498.051 -0.011457629 152161.5 10600 0 -76498.051 0 -76498.051 -0.021272068 152161.51 10700 0 -76498.051 0 -76498.051 -0.28314919 152161.52 10800 0 -76498.051 0 -76498.051 0.0060707148 152161.5 10900 0 -76498.051 0 -76498.051 0.018327052 152161.5 11000 0 -76498.051 0 -76498.051 0.033166025 152161.5 11100 0 -76498.051 0 -76498.051 -5.9604154e-05 152161.5 11200 0 -76498.051 0 -76498.051 -0.0017286389 152161.49 11300 0 -76498.051 0 -76498.051 -0.04892105 152161.49 11400 0 -76498.051 0 -76498.051 -0.039110323 152161.49 11500 0 -76498.051 0 -76498.051 0.011015229 152161.49 11600 0 -76498.051 0 -76498.051 0.0068586884 152161.49 11700 0 -76498.051 0 -76498.051 0.023877101 152161.49 11705 0 -76498.051 0 -76498.051 0.043760709 152161.49 Loop time of 132.728 on 32 procs for 8940 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8633036 -76498.050533 -76498.050533 Force two-norm initial, final = 332.544 0.00794497 Force max component initial, final = 315.104 0.00678442 Final line search alpha, max atom move = 0.000237957 1.6144e-06 Iterations, force evaluations = 8940 26672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.824 | 96.609 | 105 | 100.7 | 72.79 Neigh | 5.2861 | 11.621 | 13.731 | 85.4 | 8.76 Comm | 8.7134 | 18.091 | 42.525 | 280.1 | 13.63 Output | 0.009635 | 0.0097669 | 0.010532 | 0.2 | 0.01 Modify | 0.03924 | 0.053495 | 0.065803 | 3.0 | 0.04 Other | | 6.345 | | | 4.78 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 6394 Dangerous builds = 4634 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11705 0 -76498.051 0 -76498.051 0.043760709 152161.49 11800 0 -76498.051 0 -76498.051 -0.0044385388 152161.49 11900 0 -76498.051 0 -76498.051 -0.017858394 152161.49 12000 0 -76498.051 0 -76498.051 0.00090006698 152161.49 12100 0 -76498.051 0 -76498.051 0.00442968 152161.49 12200 0 -76498.051 0 -76498.051 0.11844182 152161.48 12300 0 -76498.051 0 -76498.051 -0.00012594924 152161.49 12400 0 -76498.051 0 -76498.051 0.02051401 152161.49 12500 0 -76498.051 0 -76498.051 0.015277847 152161.49 12579 0 -76498.051 0 -76498.051 0.049547976 152161.49 Loop time of 11.7851 on 32 procs for 874 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.050533 -76498.0505331 -76498.0505331 Force two-norm initial, final = 0.00794976 0.00915542 Force max component initial, final = 0.00679117 0.00802764 Final line search alpha, max atom move = 0.000188155 1.51044e-06 Iterations, force evaluations = 874 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8178 | 8.8198 | 9.6222 | 33.4 | 74.84 Neigh | 0.33881 | 0.74454 | 0.88024 | 21.6 | 6.32 Comm | 0.75946 | 1.6106 | 3.8726 | 87.0 | 13.67 Output | 0.0007472 | 0.00077711 | 0.00085092 | 0.1 | 0.01 Modify | 0.0035768 | 0.0048465 | 0.0060353 | 0.9 | 0.04 Other | | 0.6045 | | | 5.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 410 Dangerous builds = 252 print "GAMMA: $a $b ${ener}" GAMMA: 3 43 -76498.0505331304 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 44*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-44y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.167 0 -76374.167 -287.13017 100 0 -76455.935 0 -76455.935 -1414.4943 200 0 -76476.173 0 -76476.173 -2509.3373 300 0 -76481.108 0 -76481.108 -2273.7572 400 0 -76488.382 0 -76488.382 -3247.7209 500 0 -76492.45 0 -76492.45 -3639.7882 600 0 -76494.942 0 -76494.942 -3644.6553 700 0 -76497.413 0 -76497.413 -1818.8052 800 0 -76497.585 0 -76497.585 -1375.6592 900 0 -76497.641 0 -76497.641 -1198.0255 1000 0 -76497.834 0 -76497.834 -172.39628 1100 0 -76497.844 0 -76497.844 -52.550461 1200 0 -76497.857 0 -76497.857 149.57152 1300 0 -76497.859 0 -76497.859 203.15418 1400 0 -76497.865 0 -76497.865 352.1056 1500 0 -76497.867 0 -76497.867 439.05424 1600 0 -76497.868 0 -76497.868 482.42466 1700 0 -76497.868 0 -76497.868 519.31773 1800 0 -76497.869 0 -76497.869 530.96676 1900 0 -76497.87 0 -76497.87 613.66967 2000 0 -76497.87 0 -76497.87 624.14713 2100 0 -76497.87 0 -76497.87 657.27879 2200 0 -76497.87 0 -76497.87 669.43104 2300 0 -76497.87 0 -76497.87 684.91967 2400 0 -76497.87 0 -76497.87 690.41248 2500 0 -76497.87 0 -76497.87 696.10414 2600 0 -76497.87 0 -76497.87 703.53811 2700 0 -76497.87 0 -76497.87 720.27298 2800 0 -76497.87 0 -76497.87 722.23884 2900 0 -76497.87 0 -76497.87 724.13497 3000 0 -76497.87 0 -76497.87 725.29123 3100 0 -76497.87 0 -76497.87 726.37184 3200 0 -76497.87 0 -76497.87 727.69015 3300 0 -76497.87 0 -76497.87 728.21909 3400 0 -76497.87 0 -76497.87 728.76998 3500 0 -76497.87 0 -76497.87 729.03555 3600 0 -76497.87 0 -76497.87 729.31073 3700 0 -76497.87 0 -76497.87 729.52529 3800 0 -76497.87 0 -76497.87 729.52974 3900 0 -76497.87 0 -76497.87 729.50238 3986 0 -76497.87 0 -76497.87 729.47508 Loop time of 59.4683 on 32 procs for 3986 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.1672344 -76497.8702432 -76497.8702432 Force two-norm initial, final = 32.5398 9.33725e-05 Force max component initial, final = 3.71591 1.22506e-05 Final line search alpha, max atom move = 1 1.22506e-05 Iterations, force evaluations = 3986 13760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.178 | 48.815 | 54.227 | 95.8 | 82.09 Neigh | 0.0074563 | 0.016497 | 0.019865 | 3.2 | 0.03 Comm | 3.8335 | 8.7696 | 20.921 | 205.7 | 14.75 Output | 0.0037568 | 0.0038409 | 0.0041647 | 0.1 | 0.01 Modify | 0.020186 | 0.029567 | 0.040534 | 3.2 | 0.05 Other | | 1.834 | | | 3.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2598.75 ave 2955 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34075.2 ave 39758 max 17928 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090405 Ave neighs/atom = 126.204 Neighbor list builds = 9 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3986 0 -76497.87 0 -76497.87 729.47508 3987 0 -76497.87 0 -76497.87 729.47144 Loop time of 0.0267088 on 32 procs for 1 steps with 8640 atoms 50.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8702432 -76497.8702432 -76497.8702432 Force two-norm initial, final = 9.33725e-05 9.26074e-05 Force max component initial, final = 1.22506e-05 1.11369e-05 Final line search alpha, max atom move = 1 1.11369e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080101 | 0.011276 | 0.012524 | 1.5 | 42.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085831 | 0.0020376 | 0.0051732 | 3.4 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 6.4671e-06 | 9.7752e-06 | 0.1 | 0.02 Other | | 0.01339 | | | 50.13 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3987 0 -76497.87 0 -76497.87 729.47144 152119.73 4000 0 -76498.052 0 -76498.052 -33.395591 152162.72 4100 0 -76498.054 0 -76498.054 1.2365822 152160.5 4200 0 -76498.054 0 -76498.054 -2.0420342 152160.84 4300 0 -76498.054 0 -76498.054 1.0852933 152160.75 4400 0 -76498.054 0 -76498.054 -1.9826574 152160.81 4500 0 -76498.054 0 -76498.054 -13.930659 152161.14 4600 0 -76498.054 0 -76498.054 1.2761311 152160.67 4700 0 -76498.054 0 -76498.054 0.82048747 152160.75 4800 0 -76498.054 0 -76498.054 2.1666683 152160.61 4900 0 -76498.054 0 -76498.054 0.21639058 152160.82 5000 0 -76498.054 0 -76498.054 0.54615158 152160.79 5100 0 -76498.054 0 -76498.054 0.43364772 152160.81 5200 0 -76498.054 0 -76498.054 0.74702562 152160.8 5300 0 -76498.054 0 -76498.054 0.63262226 152160.81 5400 0 -76498.054 0 -76498.054 0.82582635 152160.8 5500 0 -76498.054 0 -76498.054 0.62094844 152160.81 5600 0 -76498.055 0 -76498.055 0.30127941 152160.86 5700 0 -76498.055 0 -76498.055 -0.04322298 152160.87 5800 0 -76498.055 0 -76498.055 -0.589993 152160.92 5900 0 -76498.055 0 -76498.055 -0.020732048 152160.89 6000 0 -76498.055 0 -76498.055 -0.020842535 152160.89 6100 0 -76498.055 0 -76498.055 -0.62280954 152161.2 6200 0 -76498.055 0 -76498.055 0.08540244 152161.16 6300 0 -76498.055 0 -76498.055 0.23926566 152161.15 6400 0 -76498.055 0 -76498.055 -0.69600113 152161.21 6500 0 -76498.055 0 -76498.055 0.1009802 152161.17 6600 0 -76498.055 0 -76498.055 -0.23692135 152161.26 6700 0 -76498.055 0 -76498.055 0.26092834 152161.22 6800 0 -76498.055 0 -76498.055 0.14843674 152161.23 6900 0 -76498.055 0 -76498.055 -0.0016659372 152161.24 7000 0 -76498.055 0 -76498.055 -0.17755687 152161.24 7100 0 -76498.055 0 -76498.055 -0.29503523 152161.23 7200 0 -76498.055 0 -76498.055 -0.0056017666 152161.21 7300 0 -76498.055 0 -76498.055 0.16811135 152161.21 7400 0 -76498.055 0 -76498.055 0.032005592 152161.21 7500 0 -76498.055 0 -76498.055 -0.0043273945 152161.22 7600 0 -76498.055 0 -76498.055 0.001176668 152161.21 7700 0 -76498.055 0 -76498.055 0.02161098 152161.22 7800 0 -76498.055 0 -76498.055 -0.12248968 152161.22 7900 0 -76498.055 0 -76498.055 -0.1042104 152161.23 8000 0 -76498.055 0 -76498.055 0.038763525 152161.21 8100 0 -76498.055 0 -76498.055 -0.068957189 152161.23 8200 0 -76498.055 0 -76498.055 0.13728007 152161.21 8300 0 -76498.055 0 -76498.055 0.011634753 152161.22 8400 0 -76498.055 0 -76498.055 0.0081938547 152161.22 8500 0 -76498.055 0 -76498.055 -1.3187277 152161.36 8600 0 -76498.055 0 -76498.055 0.0041548401 152161.23 8700 0 -76498.055 0 -76498.055 -0.021196128 152161.24 8800 0 -76498.055 0 -76498.055 -0.014984125 152161.24 8900 0 -76498.055 0 -76498.055 -0.0056966332 152161.24 9000 0 -76498.055 0 -76498.055 -0.60419064 152161.28 9100 0 -76498.055 0 -76498.055 0.16136472 152161.23 9200 0 -76498.055 0 -76498.055 0.27245056 152161.22 9300 0 -76498.055 0 -76498.055 -0.077074153 152161.24 9400 0 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152161.25 14900 0 -76498.055 0 -76498.055 -0.0015481458 152161.25 15000 0 -76498.055 0 -76498.055 0.0089665914 152161.25 15100 0 -76498.055 0 -76498.055 -0.023513959 152161.26 15200 0 -76498.055 0 -76498.055 0.01406595 152161.25 15300 0 -76498.055 0 -76498.055 -0.027223576 152161.26 15400 0 -76498.055 0 -76498.055 0.00028716524 152161.25 15500 0 -76498.055 0 -76498.055 0.0062858158 152161.25 15600 0 -76498.055 0 -76498.055 -0.009260173 152161.26 15700 0 -76498.055 0 -76498.055 0.010112444 152161.25 15800 0 -76498.055 0 -76498.055 0.0015615464 152161.25 15900 0 -76498.055 0 -76498.055 -0.096067355 152161.26 16000 0 -76498.055 0 -76498.055 0.14420059 152161.25 16100 0 -76498.055 0 -76498.055 0.04552434 152161.25 16200 0 -76498.055 0 -76498.055 -0.0073959798 152161.26 16300 0 -76498.055 0 -76498.055 0.029820672 152161.25 16400 0 -76498.055 0 -76498.055 -0.025127533 152161.26 16500 0 -76498.055 0 -76498.055 0.091453235 152161.25 16600 0 -76498.055 0 -76498.055 0.52278263 152161.23 16700 0 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-76498.055 -0.0028049861 152161.26 18600 0 -76498.055 0 -76498.055 -0.03392846 152161.26 18700 0 -76498.055 0 -76498.055 0.012813262 152161.25 18800 0 -76498.055 0 -76498.055 -0.0041651663 152161.26 18900 0 -76498.055 0 -76498.055 0.059492994 152161.25 19000 0 -76498.055 0 -76498.055 0.073422651 152161.25 19100 0 -76498.055 0 -76498.055 -0.057906943 152161.26 19200 0 -76498.055 0 -76498.055 0.11572695 152161.25 19300 0 -76498.055 0 -76498.055 0.0064269327 152161.26 19400 0 -76498.055 0 -76498.055 0.010717322 152161.25 19500 0 -76498.055 0 -76498.055 -0.029433476 152161.26 19600 0 -76498.055 0 -76498.055 0.0050766284 152161.26 19700 0 -76498.055 0 -76498.055 -0.0026175384 152161.26 19800 0 -76498.055 0 -76498.055 0.030300656 152161.25 19900 0 -76498.055 0 -76498.055 0.080864192 152161.25 20000 0 -76498.055 0 -76498.055 -0.16137946 152161.26 20100 0 -76498.055 0 -76498.055 0.021495554 152161.25 20200 0 -76498.055 0 -76498.055 -0.028250836 152161.26 20300 0 -76498.055 0 -76498.055 -0.0034435915 152161.26 20400 0 -76498.055 0 -76498.055 -0.033715141 152161.26 20500 0 -76498.055 0 -76498.055 0.01908123 152161.25 20600 0 -76498.055 0 -76498.055 -0.0077673674 152161.26 20700 0 -76498.055 0 -76498.055 -0.0070236424 152161.26 20800 0 -76498.055 0 -76498.055 0.078063357 152161.25 20900 0 -76498.055 0 -76498.055 -0.15583743 152161.26 21000 0 -76498.055 0 -76498.055 0.021404534 152161.25 21100 0 -76498.055 0 -76498.055 0.038755242 152161.25 21200 0 -76498.055 0 -76498.055 0.00035016468 152161.26 21300 0 -76498.055 0 -76498.055 -0.064744941 152161.26 21400 0 -76498.055 0 -76498.055 -0.034889934 152161.26 21500 0 -76498.055 0 -76498.055 0.029903734 152161.25 21600 0 -76498.055 0 -76498.055 -0.016173875 152161.26 21700 0 -76498.055 0 -76498.055 0.04936693 152161.25 21800 0 -76498.055 0 -76498.055 0.0017750916 152161.26 21900 0 -76498.055 0 -76498.055 0.067593986 152161.25 22000 0 -76498.055 0 -76498.055 0.51145347 152161.23 22100 0 -76498.055 0 -76498.055 0.0045326579 152161.26 22200 0 -76498.055 0 -76498.055 -0.0017944891 152161.26 22300 0 -76498.055 0 -76498.055 -0.00059913171 152161.26 22400 0 -76498.055 0 -76498.055 0.00056818273 152161.26 22499 0 -76461.384 0 -76461.384 -333.02833 152161.25 Loop time of 252.177 on 32 procs for 18512 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8702432 -76498.0547653 -76461.3836123 Force two-norm initial, final = 330.27 57.3366 Force max component initial, final = 313.045 41.7832 Final line search alpha, max atom move = 0.00012207 0.00510049 Iterations, force evaluations = 18512 50448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.83 | 182.33 | 198.24 | 136.7 | 72.30 Neigh | 10.441 | 23.048 | 27.109 | 120.5 | 9.14 Comm | 16.621 | 34.452 | 79.778 | 382.0 | 13.66 Output | 0.018015 | 0.018292 | 0.019911 | 0.2 | 0.01 Modify | 0.075126 | 0.1011 | 0.12362 | 4.1 | 0.04 Other | | 12.22 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.3 ave 39750 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090026 Ave neighs/atom = 126.16 Neighbor list builds = 12629 Dangerous builds = 9299 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22499 0 -76498.055 0 -76498.055 0.034273108 152161.25 22500 0 -76498.055 0 -76498.055 -0.018531634 152161.26 22600 0 -76498.055 0 -76498.055 -0.018704275 152161.26 22700 0 -76498.055 0 -76498.055 -0.10899311 152161.26 22800 0 -76498.055 0 -76498.055 0.012590054 152161.25 22900 0 -76498.055 0 -76498.055 -0.0074390732 152161.26 23000 0 -76498.055 0 -76498.055 -0.0095486258 152161.26 23100 0 -76498.055 0 -76498.055 0.0042399939 152161.26 23200 0 -76498.055 0 -76498.055 0.0075159681 152161.25 23300 0 -76498.055 0 -76498.055 0.0044634786 152161.26 23400 0 -76498.055 0 -76498.055 -0.037453603 152161.26 23500 0 -76498.055 0 -76498.055 -0.0013328353 152161.26 23600 0 -76498.055 0 -76498.055 0.003474355 152161.26 23700 0 -76498.055 0 -76498.055 0.074354267 152161.25 23800 0 -76498.055 0 -76498.055 0.0023515216 152161.26 23900 0 -76498.055 0 -76498.055 -0.010377875 152161.26 24000 0 -76498.055 0 -76498.055 0.041533013 152161.25 24100 0 -76498.055 0 -76498.055 0.18151508 152161.25 24200 0 -76498.055 0 -76498.055 -0.0023825464 152161.26 24300 0 -76498.055 0 -76498.055 -0.019380971 152161.26 24400 0 -76498.055 0 -76498.055 -0.018863338 152161.26 24500 0 -76498.055 0 -76498.055 -0.0030869698 152161.26 24600 0 -76498.055 0 -76498.055 -0.010772567 152161.26 24700 0 -76498.055 0 -76498.055 -0.0034894643 152161.26 24800 0 -76498.055 0 -76498.055 0.025419991 152161.25 24900 0 -76498.055 0 -76498.055 0.0004478584 152161.26 25000 0 -76498.055 0 -76498.055 -0.10787721 152161.26 25100 0 -76498.055 0 -76498.055 -0.012513311 152161.26 25200 0 -76498.055 0 -76498.055 0.0011167564 152161.26 25300 0 -76498.055 0 -76498.055 -0.0077318756 152161.26 25400 0 -76498.055 0 -76498.055 -0.015536523 152161.26 25500 0 -76498.055 0 -76498.055 0.0022520478 152161.26 25600 0 -76498.055 0 -76498.055 -0.034145131 152161.26 25700 0 -76498.055 0 -76498.055 -0.093505579 152161.26 25800 0 -76498.055 0 -76498.055 0.019495982 152161.25 25900 0 -76498.055 0 -76498.055 0.0025855006 152161.26 26000 0 -76498.055 0 -76498.055 0.0071057278 152161.25 26100 0 -76498.055 0 -76498.055 0.047253597 152161.25 26200 0 -76498.055 0 -76498.055 0.060342958 152161.25 26300 0 -76498.055 0 -76498.055 -0.049425422 152161.26 26400 0 -76498.055 0 -76498.055 -0.025055459 152161.26 26500 0 -76498.055 0 -76498.055 0.041831071 152161.25 26600 0 -76498.055 0 -76498.055 -0.0013808384 152161.26 26700 0 -76498.055 0 -76498.055 -0.073662033 152161.26 26800 0 -76498.055 0 -76498.055 -0.041826976 152161.26 26900 0 -76498.055 0 -76498.055 -0.021740308 152161.26 27000 0 -76498.055 0 -76498.055 0.083292885 152161.25 27100 0 -76498.055 0 -76498.055 -0.0079106716 152161.26 27200 0 -76498.055 0 -76498.055 -0.47738437 152161.28 27300 0 -76498.055 0 -76498.055 -0.0044225867 152161.26 27400 0 -76498.055 0 -76498.055 0.069061065 152161.25 27500 0 -76498.055 0 -76498.055 -0.011945881 152161.26 27600 0 -76498.055 0 -76498.055 -6.7983396e-05 152161.26 27700 0 -76498.055 0 -76498.055 -0.12415536 152161.26 27800 0 -76498.055 0 -76498.055 0.014954529 152161.25 27900 0 -76498.055 0 -76498.055 0.0044991744 152161.25 28000 0 -76498.055 0 -76498.055 0.04508953 152161.25 28100 0 -76498.055 0 -76498.055 0.0033005108 152161.25 28200 0 -76498.055 0 -76498.055 -0.015816002 152161.26 28300 0 -76498.055 0 -76498.055 0.0031423626 152161.25 28400 0 -76498.055 0 -76498.055 -0.0057261486 152161.26 28500 0 -76498.055 0 -76498.055 -0.0033267585 152161.26 28600 0 -76498.055 0 -76498.055 -0.0005550578 152161.26 28700 0 -76498.055 0 -76498.055 -0.015312092 152161.26 28800 0 -76498.055 0 -76498.055 -0.00041783254 152161.26 28900 0 -76498.055 0 -76498.055 -0.085033448 152161.26 29000 0 -76498.055 0 -76498.055 0.041565892 152161.25 29100 0 -76498.055 0 -76498.055 4.4745712e-06 152161.25 29188 0 -76498.055 0 -76498.055 -0.00022614225 152161.25 Loop time of 80.8942 on 32 procs for 6689 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0547653 -76498.0547666 -76498.0547666 Force two-norm initial, final = 0.00799822 9.61669e-05 Force max component initial, final = 0.00651726 2.76908e-05 Final line search alpha, max atom move = 1 2.76908e-05 Iterations, force evaluations = 6689 16692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.852 | 59.959 | 65.451 | 84.6 | 74.12 Neigh | 2.5653 | 5.6639 | 6.6649 | 59.7 | 7.00 Comm | 5.4076 | 11.167 | 26.122 | 221.3 | 13.80 Output | 0.0064833 | 0.0065945 | 0.0072341 | 0.2 | 0.01 Modify | 0.029318 | 0.038256 | 0.048779 | 3.0 | 0.05 Other | | 4.059 | | | 5.02 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17916 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 3104 Dangerous builds = 2008 print "GAMMA: $a $b ${ener}" GAMMA: 3 44 -76498.0547666365 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 45*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-45y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.258 0 -76374.258 -303.34348 100 0 -76455.986 0 -76455.986 -1435.5478 200 0 -76476.011 0 -76476.011 -2524.2744 300 0 -76479.586 0 -76479.586 -2158.2749 400 0 -76486.59 0 -76486.59 -2720.1021 500 0 -76493.467 0 -76493.467 -3513.2586 600 0 -76494.969 0 -76494.969 -3130.6244 700 0 -76495.804 0 -76495.804 -2380.2121 800 0 -76496.484 0 -76496.484 -1784.1311 900 0 -76496.649 0 -76496.649 -1459.4203 1000 0 -76496.87 0 -76496.87 -859.72881 1100 0 -76497.338 0 -76497.338 -647.86734 1200 0 -76497.72 0 -76497.72 -530.28663 1300 0 -76497.774 0 -76497.774 -267.00877 1400 0 -76497.805 0 -76497.805 -102.64924 1500 0 -76497.822 0 -76497.822 75.708236 1600 0 -76497.828 0 -76497.828 133.80053 1700 0 -76497.833 0 -76497.833 214.0325 1800 0 -76497.833 0 -76497.833 214.03235 1900 0 -76497.833 0 -76497.833 214.03235 2000 0 -76497.833 0 -76497.833 214.03235 2100 0 -76497.833 0 -76497.833 214.03235 2200 0 -76497.833 0 -76497.833 214.03235 2300 0 -76497.833 0 -76497.833 214.03235 2400 0 -76497.833 0 -76497.833 214.03235 2500 0 -76497.833 0 -76497.833 214.03235 2600 0 -76497.833 0 -76497.833 214.03235 2700 0 -76497.833 0 -76497.833 214.03235 2800 0 -76497.833 0 -76497.833 214.03235 2900 0 -76497.833 0 -76497.833 214.03235 3000 0 -76497.833 0 -76497.833 214.03235 3100 0 -76497.833 0 -76497.833 214.03235 3200 0 -76497.833 0 -76497.833 214.03235 3300 0 -76497.833 0 -76497.833 214.03235 3400 0 -76497.833 0 -76497.833 214.03235 3500 0 -76497.833 0 -76497.833 214.03235 3600 0 -76497.833 0 -76497.833 214.03235 3700 0 -76497.833 0 -76497.833 214.03235 3800 0 -76497.833 0 -76497.833 214.03235 3900 0 -76497.833 0 -76497.833 214.03235 4000 0 -76497.833 0 -76497.833 214.03235 4100 0 -76497.833 0 -76497.833 214.03235 4200 0 -76497.833 0 -76497.833 214.03235 4300 0 -76497.833 0 -76497.833 214.03235 4400 0 -76497.833 0 -76497.833 214.03235 4500 0 -76497.833 0 -76497.833 214.03235 4600 0 -76497.833 0 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214.03235 7100 0 -76497.833 0 -76497.833 214.03235 7200 0 -76497.833 0 -76497.833 214.03235 7300 0 -76497.833 0 -76497.833 214.03235 7400 0 -76497.833 0 -76497.833 214.03235 7500 0 -76497.833 0 -76497.833 214.03235 7600 0 -76497.833 0 -76497.833 214.03235 7700 0 -76497.833 0 -76497.833 214.03235 7800 0 -76497.833 0 -76497.833 214.03235 7900 0 -76497.833 0 -76497.833 214.03235 8000 0 -76497.833 0 -76497.833 214.03235 8100 0 -76497.833 0 -76497.833 214.03235 8200 0 -76497.833 0 -76497.833 214.03235 8300 0 -76497.833 0 -76497.833 214.03235 8400 0 -76497.833 0 -76497.833 214.03235 8500 0 -76497.833 0 -76497.833 214.03235 8600 0 -76497.833 0 -76497.833 214.03235 8700 0 -76497.833 0 -76497.833 214.03235 8800 0 -76497.833 0 -76497.833 214.03235 8900 0 -76497.833 0 -76497.833 214.03235 9000 0 -76497.833 0 -76497.833 214.03235 9100 0 -76497.833 0 -76497.833 214.03235 9200 0 -76497.833 0 -76497.833 214.03235 9300 0 -76497.833 0 -76497.833 214.03235 9400 0 -76497.833 0 -76497.833 214.03235 9500 0 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11900 0 -76497.833 0 -76497.833 214.03235 12000 0 -76497.833 0 -76497.833 214.03235 12100 0 -76497.833 0 -76497.833 214.03235 12200 0 -76497.833 0 -76497.833 214.03235 12241 0 -76497.833 0 -76497.833 214.03235 Loop time of 424.72 on 32 procs for 12241 steps with 8640 atoms 80.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76374.2575325 -76497.8333283 -76497.8333283 Force two-norm initial, final = 32.3776 0.043197 Force max component initial, final = 3.71591 0.0143458 Final line search alpha, max atom move = 0.0108917 0.00015625 Iterations, force evaluations = 12241 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.07 | 351.49 | 388.32 | 252.5 | 82.76 Neigh | 0.006942 | 0.014894 | 0.017637 | 3.0 | 0.00 Comm | 27.664 | 62.452 | 153.53 | 568.0 | 14.70 Output | 0.012082 | 0.01222 | 0.013226 | 0.2 | 0.00 Modify | 0.15531 | 0.20352 | 0.26328 | 6.5 | 0.05 Other | | 10.55 | | | 2.48 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.62 ave 2942 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.6 ave 39764 max 17894 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090580 Ave neighs/atom = 126.225 Neighbor list builds = 8 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 12241 0 -76497.833 0 -76497.833 214.03235 12300 0 -76497.833 0 -76497.833 214.03235 12400 0 -76497.833 0 -76497.833 214.03235 12500 0 -76497.833 0 -76497.833 214.03235 12600 0 -76497.833 0 -76497.833 214.03235 12700 0 -76497.833 0 -76497.833 214.03235 12800 0 -76497.833 0 -76497.833 214.03235 12900 0 -76497.833 0 -76497.833 214.03235 13000 0 -76497.833 0 -76497.833 214.03235 13100 0 -76497.833 0 -76497.833 214.03235 13200 0 -76497.833 0 -76497.833 214.03235 13300 0 -76497.833 0 -76497.833 214.03235 13400 0 -76497.833 0 -76497.833 214.03235 13500 0 -76497.833 0 -76497.833 214.03235 13600 0 -76497.833 0 -76497.833 214.03235 13700 0 -76497.833 0 -76497.833 214.03235 13800 0 -76497.833 0 -76497.833 214.03235 13900 0 -76497.833 0 -76497.833 214.03235 14000 0 -76497.833 0 -76497.833 214.03235 14100 0 -76497.833 0 -76497.833 214.03235 14200 0 -76497.833 0 -76497.833 214.03235 14300 0 -76497.833 0 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19100 0 -76497.833 0 -76497.833 214.03235 19200 0 -76497.833 0 -76497.833 214.03235 19300 0 -76497.833 0 -76497.833 214.03235 19400 0 -76497.833 0 -76497.833 214.03235 19500 0 -76497.833 0 -76497.833 214.03235 19600 0 -76497.833 0 -76497.833 214.03235 19700 0 -76497.833 0 -76497.833 214.03235 19800 0 -76497.833 0 -76497.833 214.03235 19900 0 -76497.833 0 -76497.833 214.03235 20000 0 -76497.833 0 -76497.833 214.03235 20100 0 -76497.833 0 -76497.833 214.03235 20200 0 -76497.833 0 -76497.833 214.03235 20300 0 -76497.833 0 -76497.833 214.03235 20400 0 -76497.833 0 -76497.833 214.03235 20500 0 -76497.833 0 -76497.833 214.03235 20600 0 -76497.833 0 -76497.833 214.03235 20700 0 -76497.833 0 -76497.833 214.03235 20800 0 -76497.833 0 -76497.833 214.03235 20900 0 -76497.833 0 -76497.833 214.03235 21000 0 -76497.833 0 -76497.833 214.03235 21100 0 -76497.833 0 -76497.833 214.03235 21200 0 -76497.833 0 -76497.833 214.03235 21300 0 -76497.833 0 -76497.833 214.03235 21400 0 -76497.833 0 -76497.833 214.03235 21500 0 -76497.833 0 -76497.833 214.03235 21600 0 -76497.833 0 -76497.833 214.03235 21700 0 -76497.833 0 -76497.833 214.03235 21800 0 -76497.833 0 -76497.833 214.03235 21900 0 -76497.833 0 -76497.833 214.03235 22000 0 -76497.833 0 -76497.833 214.03235 22100 0 -76497.833 0 -76497.833 214.03235 22200 0 -76497.833 0 -76497.833 214.03235 22300 0 -76497.833 0 -76497.833 214.03235 22400 0 -76497.833 0 -76497.833 214.03235 22500 0 -76497.833 0 -76497.833 214.03235 22600 0 -76497.833 0 -76497.833 214.03235 22700 0 -76497.833 0 -76497.833 214.03235 22800 0 -76497.833 0 -76497.833 214.03235 22900 0 -76497.833 0 -76497.833 214.03235 23000 0 -76497.833 0 -76497.833 214.03235 23100 0 -76497.833 0 -76497.833 214.03235 23200 0 -76497.833 0 -76497.833 214.03235 23300 0 -76497.833 0 -76497.833 214.03235 23353 0 -76497.833 0 -76497.833 214.03235 Loop time of 427.594 on 32 procs for 11112 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -76497.8333283 -76497.8333283 -76497.8333283 Force two-norm initial, final = 0.043197 0.043197 Force max component initial, final = 0.0143458 0.0143458 Final line search alpha, max atom move = 0.0108917 0.00015625 Iterations, force evaluations = 11112 100008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.25 | 353.19 | 391.27 | 252.3 | 82.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 28.112 | 63.613 | 154.73 | 557.4 | 14.88 Output | 0.010946 | 0.01112 | 0.012035 | 0.2 | 0.00 Modify | 0.1743 | 0.23749 | 0.33049 | 9.9 | 0.06 Other | | 10.55 | | | 2.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39733 max 17895 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23353 0 -76497.833 0 -76497.833 214.03235 152119.73 23400 0 -76498.022 0 -76498.022 -28.714623 152133.82 23500 0 -76498.023 0 -76498.023 -12.032894 152132.41 23600 0 -76498.023 0 -76498.023 5.196561 152130.92 23700 0 -76498.023 0 -76498.023 -2.0241884 152131.03 23800 0 -76498.023 0 -76498.023 -0.30173515 152130.7 23900 0 -76498.024 0 -76498.024 -1.2464279 152130.08 24000 0 -76498.024 0 -76498.024 5.5787061 152129.14 24100 0 -76498.025 0 -76498.025 1.0883914 152126.06 24200 0 -76498.025 0 -76498.025 6.4456105 152125.99 24300 0 -76498.025 0 -76498.025 -0.68617932 152126.41 24400 0 -76498.025 0 -76498.025 -3.4921088 152126.64 24500 0 -76498.025 0 -76498.025 -3.2225945 152126.93 24600 0 -76498.026 0 -76498.026 0.19534643 152126.92 24700 0 -76498.026 0 -76498.026 -1.4344361 152127.16 24800 0 -76498.026 0 -76498.026 -0.23451711 152127.15 24900 0 -76498.026 0 -76498.026 0.25518377 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-0.025114871 152127.49 52800 0 -76498.045 0 -76498.045 -0.0026720417 152127.49 52900 0 -76498.045 0 -76498.045 0.033133232 152127.48 53000 0 -76498.045 0 -76498.045 0.05365444 152127.49 53100 0 -76498.045 0 -76498.045 0.035292977 152127.49 53200 0 -76498.045 0 -76498.045 0.056640126 152127.49 53300 0 -76498.045 0 -76498.045 -0.0075611241 152127.49 53353 0 -76498.045 0 -76498.045 0.041512849 152127.49 Loop time of 471.388 on 32 procs for 30000 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.8333283 -76498.0446059 -76498.0446059 Force two-norm initial, final = 322.007 0.00712828 Force max component initial, final = 279.68 0.00524243 Final line search alpha, max atom move = 1 0.00524243 Iterations, force evaluations = 30000 91237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.53 | 334.33 | 362.18 | 171.6 | 70.92 Neigh | 23.62 | 51.276 | 60.105 | 179.5 | 10.88 Comm | 31.623 | 63.753 | 148.61 | 514.1 | 13.52 Output | 0.029302 | 0.02977 | 0.032115 | 0.3 | 0.01 Modify | 0.14929 | 0.21097 | 0.28492 | 8.7 | 0.04 Other | | 21.79 | | | 4.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 28002 Dangerous builds = 22368 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53353 0 -76498.045 0 -76498.045 0.041512849 152127.49 53400 0 -76498.045 0 -76498.045 -0.097188276 152127.49 53500 0 -76498.045 0 -76498.045 0.0038775998 152127.49 53600 0 -76498.045 0 -76498.045 0.0047348347 152127.49 53700 0 -76498.045 0 -76498.045 -0.023478134 152127.49 53800 0 -76498.045 0 -76498.045 0.0033584058 152127.49 53900 0 -76498.045 0 -76498.045 0.0065692979 152127.49 54000 0 -76498.045 0 -76498.045 -0.0052687402 152127.49 54100 0 -76498.045 0 -76498.045 -0.031933107 152127.49 54200 0 -76498.045 0 -76498.045 -0.002622431 152127.49 54300 0 -76498.045 0 -76498.045 -0.13280655 152127.5 54400 0 -76498.045 0 -76498.045 -0.014442589 152127.49 54500 0 -76498.045 0 -76498.045 0.038017794 152127.49 54600 0 -76498.045 0 -76498.045 -0.029699149 152127.49 54700 0 -76498.045 0 -76498.045 -0.066445258 152127.49 54800 0 -76498.045 0 -76498.045 -0.13227881 152127.5 54900 0 -76498.045 0 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152127.49 65900 0 -76498.045 0 -76498.045 -0.15191443 152127.5 66000 0 -76498.045 0 -76498.045 -0.00011506871 152127.49 66100 0 -76498.045 0 -76498.045 0.0018186299 152127.49 66200 0 -76498.045 0 -76498.045 -0.027531268 152127.5 66300 0 -76498.045 0 -76498.045 0.00037510777 152127.49 66400 0 -76498.045 0 -76498.045 0.0010555477 152127.49 66500 0 -76498.045 0 -76498.045 -0.0067167456 152127.49 66600 0 -76498.045 0 -76498.045 -0.0023533956 152127.49 66700 0 -76498.045 0 -76498.045 0.010468471 152127.49 66800 0 -76498.045 0 -76498.045 0.0063327549 152127.49 66900 0 -76498.045 0 -76498.045 -0.047137697 152127.5 67000 0 -76498.045 0 -76498.045 -0.098814143 152127.5 67100 0 -76498.045 0 -76498.045 0.012724012 152127.49 67200 0 -76498.045 0 -76498.045 -0.17878173 152127.5 67300 0 -76498.045 0 -76498.045 0.039329546 152127.49 67400 0 -76498.045 0 -76498.045 0.039033552 152127.49 67500 0 -76498.045 0 -76498.045 -0.0081256078 152127.49 67600 0 -76498.045 0 -76498.045 -0.0024585104 152127.49 67700 0 -76498.045 0 -76498.045 -0.004991217 152127.49 67800 0 -76498.045 0 -76498.045 -0.0058293244 152127.49 67900 0 -76498.045 0 -76498.045 0.0083189171 152127.49 68000 0 -76498.045 0 -76498.045 -0.0047917363 152127.5 68100 0 -76498.045 0 -76498.045 0.097053666 152127.49 68200 0 -76498.045 0 -76498.045 -0.0079597622 152127.5 68300 0 -76498.045 0 -76498.045 -0.11946575 152127.5 68400 0 -76498.045 0 -76498.045 0.18452973 152127.49 68500 0 -76498.045 0 -76498.045 0.02999996 152127.49 68600 0 -76498.045 0 -76498.045 0.01529478 152127.49 68700 0 -76498.045 0 -76498.045 -0.0022708574 152127.5 68800 0 -76498.045 0 -76498.045 0.063183009 152127.49 68900 0 -76498.045 0 -76498.045 -0.0067539687 152127.5 69000 0 -76498.045 0 -76498.045 -0.030377523 152127.5 69100 0 -76498.045 0 -76498.045 -0.0082659032 152127.5 69200 0 -76498.045 0 -76498.045 -0.00032536343 152127.5 69300 0 -76498.045 0 -76498.045 0.00011397654 152127.5 69400 0 -76498.045 0 -76498.045 0.022162327 152127.49 69500 0 -76498.045 0 -76498.045 -0.046689722 152127.5 69600 0 -76498.045 0 -76498.045 0.010930319 152127.5 69700 0 -76498.045 0 -76498.045 -0.0044046114 152127.5 69800 0 -76498.045 0 -76498.045 0.0032648346 152127.5 69900 0 -76498.045 0 -76498.045 -0.00474865 152127.5 70000 0 -76498.045 0 -76498.045 0.01249387 152127.5 70100 0 -76498.045 0 -76498.045 7.8297573e-05 152127.5 70200 0 -76498.045 0 -76498.045 -0.0092462211 152127.5 70300 0 -76498.045 0 -76498.045 0.28517403 152127.48 70400 0 -76498.045 0 -76498.045 -0.10013779 152127.5 70500 0 -76498.045 0 -76498.045 -0.026252189 152127.5 70600 0 -76498.045 0 -76498.045 -0.0012179151 152127.5 70700 0 -76498.045 0 -76498.045 0.0046660188 152127.5 70800 0 -76498.045 0 -76498.045 0.062748002 152127.49 70900 0 -76498.045 0 -76498.045 -0.0041680654 152127.5 71000 0 -76498.045 0 -76498.045 -0.03420971 152127.5 71100 0 -76498.045 0 -76498.045 0.10123462 152127.49 71200 0 -76498.045 0 -76498.045 0.01647465 152127.5 71300 0 -76498.045 0 -76498.045 0.0034089399 152127.5 71400 0 -76498.045 0 -76498.045 -0.057067441 152127.5 71500 0 -76498.045 0 -76498.045 -0.0033068911 152127.5 71600 0 -76498.045 0 -76498.045 0.049034544 152127.49 71700 0 -76498.045 0 -76498.045 -0.012692808 152127.5 71800 0 -76498.045 0 -76498.045 -0.1922096 152127.51 71900 0 -76498.045 0 -76498.045 -0.0059348576 152127.5 72000 0 -76498.045 0 -76498.045 -0.0015716952 152127.5 72100 0 -76498.045 0 -76498.045 0.042750616 152127.49 72200 0 -76498.045 0 -76498.045 -0.083033356 152127.5 72300 0 -76498.045 0 -76498.045 -0.01305492 152127.5 72400 0 -76498.045 0 -76498.045 -0.001610574 152127.5 72500 0 -76498.045 0 -76498.045 -0.010900975 152127.5 72600 0 -76498.045 0 -76498.045 0.006365074 152127.5 72700 0 -76498.045 0 -76498.045 -0.020055157 152127.5 72800 0 -76498.045 0 -76498.045 -0.01218381 152127.5 72900 0 -76498.045 0 -76498.045 -0.00061492672 152127.5 73000 0 -76498.045 0 -76498.045 -0.025201154 152127.5 73100 0 -76498.045 0 -76498.045 -0.015690372 152127.5 73200 0 -76498.045 0 -76498.045 -0.048090527 152127.5 73300 0 -76498.045 0 -76498.045 -0.007683292 152127.5 73400 0 -76498.045 0 -76498.045 -0.1178552 152127.5 73500 0 -76498.045 0 -76498.045 0.00088584277 152127.5 73600 0 -76498.045 0 -76498.045 0.016474814 152127.5 73700 0 -76498.045 0 -76498.045 -0.14292778 152127.5 73800 0 -76498.045 0 -76498.045 0.012539833 152127.5 73900 0 -76498.045 0 -76498.045 7.0516794e-05 152127.5 74000 0 -76498.045 0 -76498.045 -0.021886648 152127.5 74100 0 -76498.045 0 -76498.045 0.058691499 152127.49 74200 0 -76498.045 0 -76498.045 0.0015993945 152127.5 74300 0 -76498.045 0 -76498.045 -0.0040804643 152127.5 74400 0 -76498.045 0 -76498.045 0.0023333794 152127.5 74500 0 -76498.045 0 -76498.045 -0.011685378 152127.5 74600 0 -76498.045 0 -76498.045 0.0012224488 152127.5 74700 0 -76498.045 0 -76498.045 -0.27654639 152127.51 74800 0 -76498.045 0 -76498.045 -0.0028552521 152127.5 74900 0 -76498.045 0 -76498.045 3.7085809e-05 152127.5 75000 0 -76498.045 0 -76498.045 -0.0056044053 152127.5 75100 0 -76498.045 0 -76498.045 0.0011135395 152127.5 75200 0 -76498.045 0 -76498.045 0.0032326479 152127.5 75300 0 -76498.045 0 -76498.045 0.006324315 152127.5 75400 0 -76498.045 0 -76498.045 -0.0035411874 152127.5 75500 0 -76498.045 0 -76498.045 0.40291115 152127.47 75600 0 -76498.045 0 -76498.045 -0.0063992297 152127.5 75700 0 -76498.045 0 -76498.045 0.057121003 152127.49 75800 0 -76498.045 0 -76498.045 -0.011093959 152127.5 75900 0 -76498.045 0 -76498.045 0.0012179391 152127.5 76000 0 -76498.045 0 -76498.045 -0.0093800734 152127.5 76100 0 -76498.045 0 -76498.045 -0.040229512 152127.5 76200 0 -76498.045 0 -76498.045 -0.060363577 152127.5 76300 0 -76498.045 0 -76498.045 -0.0032896241 152127.5 76400 0 -76498.045 0 -76498.045 0.17425012 152127.49 76500 0 -76498.045 0 -76498.045 -0.00012279719 152127.5 76600 0 -76498.045 0 -76498.045 -0.00046838953 152127.5 76700 0 -76498.045 0 -76498.045 -0.00071093436 152127.5 76754 0 -76498.045 0 -76498.045 -4.6098484e-05 152127.5 Loop time of 300.957 on 32 procs for 23401 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0446059 -76498.0446145 -76498.0446145 Force two-norm initial, final = 0.00713062 9.61154e-05 Force max component initial, final = 0.00524759 1.97617e-05 Final line search alpha, max atom move = 1 1.97617e-05 Iterations, force evaluations = 23401 61704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.06 | 223.39 | 243.11 | 163.1 | 74.23 Neigh | 9.8496 | 21.319 | 25.065 | 115.5 | 7.08 Comm | 19.723 | 41.5 | 100.69 | 440.1 | 13.79 Output | 0.022901 | 0.02327 | 0.025532 | 0.3 | 0.01 Modify | 0.09872 | 0.14015 | 0.1861 | 6.5 | 0.05 Other | | 14.59 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 11678 Dangerous builds = 7606 print "GAMMA: $a $b ${ener}" GAMMA: 3 45 -76498.0446144816 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 46*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-46y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76374.018 0 -76374.018 -304.83916 100 0 -76454.106 0 -76454.106 -1230.2401 200 0 -76473.268 0 -76473.268 -2704.2183 300 0 -76484.132 0 -76484.132 -2730.0871 400 0 -76494.396 0 -76494.396 -3878.3272 500 0 -76497.287 0 -76497.287 -2080.695 600 0 -76497.709 0 -76497.709 -915.35098 700 0 -76497.75 0 -76497.75 -772.14784 800 0 -76497.839 0 -76497.839 -115.8753 900 0 -76497.866 0 -76497.866 595.91418 1000 0 -76497.87 0 -76497.87 602.09993 1100 0 -76497.87 0 -76497.87 627.73733 1200 0 -76497.871 0 -76497.871 648.73621 1300 0 -76497.871 0 -76497.871 674.89643 1400 0 -76497.871 0 -76497.871 681.29067 1500 0 -76497.871 0 -76497.871 686.04156 1600 0 -76497.871 0 -76497.871 689.69745 1700 0 -76497.871 0 -76497.871 720.93825 1800 0 -76497.871 0 -76497.871 722.37579 1900 0 -76497.871 0 -76497.871 724.17606 2000 0 -76497.871 0 -76497.871 725.51646 2100 0 -76497.871 0 -76497.871 726.79565 2200 0 -76497.871 0 -76497.871 727.56858 2300 0 -76497.871 0 -76497.871 728.2763 2400 0 -76497.871 0 -76497.871 728.89103 2500 0 -76497.871 0 -76497.871 729.4263 2600 0 -76497.871 0 -76497.871 729.59443 2700 0 -76497.871 0 -76497.871 730.19303 2800 0 -76497.871 0 -76497.871 731.18787 2900 0 -76497.871 0 -76497.871 731.50332 3000 0 -76497.871 0 -76497.871 731.51696 3084 0 -76497.871 0 -76497.871 731.518 Loop time of 50.0332 on 32 procs for 3084 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76374.0179794 -76497.87098 -76497.87098 Force two-norm initial, final = 32.8302 9.30054e-05 Force max component initial, final = 3.71591 1.4995e-05 Final line search alpha, max atom move = 1 1.4995e-05 Iterations, force evaluations = 3084 11608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.649 | 41.228 | 45.586 | 87.5 | 82.40 Neigh | 0.004245 | 0.0092227 | 0.011061 | 2.4 | 0.02 Comm | 3.3097 | 7.3806 | 18.024 | 193.0 | 14.75 Output | 0.002893 | 0.0029323 | 0.0031915 | 0.1 | 0.01 Modify | 0.018797 | 0.025588 | 0.034381 | 2.3 | 0.05 Other | | 1.387 | | | 2.77 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.8 ave 39670 max 17775 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090136 Ave neighs/atom = 126.173 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3084 0 -76497.871 0 -76497.871 731.518 3085 0 -76497.871 0 -76497.871 731.52067 Loop time of 0.0267715 on 32 procs for 1 steps with 8640 atoms 52.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.87098 -76497.87098 -76497.87098 Force two-norm initial, final = 9.30054e-05 9.79144e-05 Force max component initial, final = 1.4995e-05 1.78556e-05 Final line search alpha, max atom move = 1 1.78556e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080311 | 0.011337 | 0.012606 | 1.5 | 42.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083995 | 0.0020391 | 0.0052793 | 3.4 | 7.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 7.5623e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01339 | | | 50.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39749 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3085 0 -76497.871 0 -76497.871 731.52067 152119.73 3100 0 -76498.054 0 -76498.054 -0.8756041 152160.81 3200 0 -76498.056 0 -76498.056 2.3474087 152160.54 3300 0 -76498.056 0 -76498.056 0.50754714 152160.8 3400 0 -76498.056 0 -76498.056 -3.5419988 152160.83 3500 0 -76498.057 0 -76498.057 0.14975112 152160.81 3600 0 -76498.057 0 -76498.057 15.402959 152159.86 3700 0 -76498.057 0 -76498.057 3.2096761 152160.77 3800 0 -76498.057 0 -76498.057 0.054006774 152161.03 3900 0 -76498.057 0 -76498.057 -0.10928082 152160.94 4000 0 -76498.057 0 -76498.057 0.051826844 152160.92 4100 0 -76498.057 0 -76498.057 -0.72604823 152160.99 4200 0 -76498.057 0 -76498.057 -2.3535037 152161.17 4300 0 -76498.057 0 -76498.057 -2.2078621e-07 152161.06 4400 0 -76498.057 0 -76498.057 -0.11148421 152161.07 4500 0 -76498.057 0 -76498.057 -0.029036886 152161.07 4600 0 -76498.057 0 -76498.057 -0.87519257 152161.26 4700 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152161.38 26700 0 -76498.057 0 -76498.057 0.055634568 152161.38 26800 0 -76498.057 0 -76498.057 0.0080417316 152161.38 26900 0 -76498.057 0 -76498.057 -0.04549464 152161.39 27000 0 -76498.057 0 -76498.057 -0.023975383 152161.39 27100 0 -76498.057 0 -76498.057 -0.0043187061 152161.39 27200 0 -76498.057 0 -76498.057 -0.0045220102 152161.39 27300 0 -76498.057 0 -76498.057 -0.31370662 152161.4 27400 0 -76498.057 0 -76498.057 -0.15224298 152161.4 27500 0 -76498.057 0 -76498.057 -0.00057527893 152161.39 27600 0 -76498.057 0 -76498.057 -0.0046710964 152161.39 27700 0 -76498.057 0 -76498.057 -0.015678813 152161.39 27800 0 -76498.057 0 -76498.057 0.0064880111 152161.39 27900 0 -76498.057 0 -76498.057 -0.00088742603 152161.39 28000 0 -76498.057 0 -76498.057 -0.037803415 152161.39 28100 0 -76498.057 0 -76498.057 0.0012375721 152161.39 28200 0 -76498.057 0 -76498.057 -0.0020039325 152161.39 28300 0 -76498.057 0 -76498.057 -0.00059158133 152161.39 28400 0 -76498.057 0 -76498.057 -0.0013227237 152161.39 28500 0 -76498.057 0 -76498.057 -0.0055801205 152161.39 28600 0 -76498.057 0 -76498.057 -0.011660683 152161.39 28700 0 -76498.057 0 -76498.057 -0.0022155322 152161.39 28800 0 -76498.057 0 -76498.057 -0.0043115172 152161.39 28900 0 -76498.057 0 -76498.057 -0.00076442675 152161.39 29000 0 -76498.057 0 -76498.057 0.009323926 152161.39 29100 0 -76498.057 0 -76498.057 -0.017815345 152161.39 29200 0 -76498.057 0 -76498.057 0.0080008855 152161.39 29300 0 -76498.057 0 -76498.057 0.052340359 152161.39 29400 0 -76498.057 0 -76498.057 0.14386415 152161.38 29500 0 -76498.057 0 -76498.057 0.02036174 152161.39 29600 0 -76498.057 0 -76498.057 0.00035073707 152161.39 29700 0 -76498.057 0 -76498.057 -0.43621643 152161.41 29800 0 -76498.057 0 -76498.057 0.010990432 152161.39 29900 0 -76498.057 0 -76498.057 0.064459649 152161.39 30000 0 -76498.057 0 -76498.057 -0.089498199 152161.4 30100 0 -76498.057 0 -76498.057 -0.13400373 152161.4 30200 0 -76498.057 0 -76498.057 0.0040559228 152161.39 30300 0 -76498.057 0 -76498.057 -0.079196279 152161.39 30400 0 -76498.057 0 -76498.057 -0.0019498637 152161.39 30500 0 -76498.057 0 -76498.057 -0.073393427 152161.39 30600 0 -76498.057 0 -76498.057 -0.075045921 152161.39 30700 0 -76498.057 0 -76498.057 0.029842323 152161.39 30800 0 -76498.057 0 -76498.057 -0.055305859 152161.39 30900 0 -76498.057 0 -76498.057 0.00068958845 152161.39 31000 0 -76498.057 0 -76498.057 -0.00056181735 152161.39 31100 0 -76498.057 0 -76498.057 -0.18613668 152161.4 31200 0 -76498.057 0 -76498.057 -0.021788647 152161.39 31300 0 -76498.057 0 -76498.057 -4.6712608e-05 152161.39 31400 0 -76498.057 0 -76498.057 -0.017646514 152161.39 31500 0 -76498.057 0 -76498.057 -0.0026924161 152161.39 31600 0 -76498.057 0 -76498.057 0.05807141 152161.38 31619 0 -76498.057 0 -76498.057 4.8860301e-05 152161.39 Loop time of 381.257 on 32 procs for 28534 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.87098 -76498.0570335 -76498.0570335 Force two-norm initial, final = 331.556 5.36927e-05 Force max component initial, final = 314.208 1.71307e-05 Final line search alpha, max atom move = 1 1.71307e-05 Iterations, force evaluations = 28534 73337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.89 | 268.16 | 290.51 | 147.6 | 70.34 Neigh | 20.26 | 44.191 | 52.065 | 167.3 | 11.59 Comm | 25.475 | 51.074 | 119.2 | 463.0 | 13.40 Output | 0.02695 | 0.028087 | 0.03082 | 0.4 | 0.01 Modify | 0.12531 | 0.16807 | 0.21289 | 5.7 | 0.04 Other | | 17.63 | | | 4.62 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 24023 Dangerous builds = 20063 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31619 0 -76498.057 0 -76498.057 4.8860301e-05 152161.39 31674 0 -76498.057 0 -76498.057 8.9362214e-05 152161.39 Loop time of 0.728231 on 32 procs for 55 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0570335 -76498.0570335 -76498.0570335 Force two-norm initial, final = 5.36981e-05 5.86547e-05 Force max component initial, final = 1.71477e-05 1.70849e-05 Final line search alpha, max atom move = 1 1.70849e-05 Iterations, force evaluations = 55 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41629 | 0.53607 | 0.58576 | 8.1 | 73.61 Neigh | 0.021895 | 0.047491 | 0.055412 | 5.5 | 6.52 Comm | 0.045753 | 0.097645 | 0.23446 | 21.4 | 13.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026369 | 0.00035042 | 0.00045395 | 0.3 | 0.05 Other | | 0.04668 | | | 6.41 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 26 Dangerous builds = 17 print "GAMMA: $a $b ${ener}" GAMMA: 3 46 -76498.0570334737 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 47*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-47y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.594 0 -76373.594 -419.65335 100 0 -76455.792 0 -76455.792 -1480.6214 200 0 -76475.546 0 -76475.546 -2540.6761 300 0 -76489.529 0 -76489.529 -3920.0378 400 0 -76495.524 0 -76495.524 -3448.9856 500 0 -76497.679 0 -76497.679 -891.0561 600 0 -76497.754 0 -76497.754 -554.04139 700 0 -76497.789 0 -76497.789 -326.76292 800 0 -76497.824 0 -76497.824 71.721243 900 0 -76497.837 0 -76497.837 353.32185 1000 0 -76497.839 0 -76497.839 388.23407 1100 0 -76497.842 0 -76497.842 576.08391 1200 0 -76497.843 0 -76497.843 611.40837 1300 0 -76497.843 0 -76497.843 724.94304 1400 0 -76497.843 0 -76497.843 727.15998 1500 0 -76497.843 0 -76497.843 727.86778 1600 0 -76497.843 0 -76497.843 731.16792 1700 0 -76497.843 0 -76497.843 731.53979 1800 0 -76497.843 0 -76497.843 732.71912 1900 0 -76497.843 0 -76497.843 733.32201 2000 0 -76497.843 0 -76497.843 733.68501 2100 0 -76497.843 0 -76497.843 734.03335 2200 0 -76497.843 0 -76497.843 734.23838 2300 0 -76497.843 0 -76497.843 734.47557 2400 0 -76497.843 0 -76497.843 734.68606 2500 0 -76497.843 0 -76497.843 734.79386 2600 0 -76497.843 0 -76497.843 735.01971 2700 0 -76497.843 0 -76497.843 735.02321 2800 0 -76497.843 0 -76497.843 735.09683 2900 0 -76497.843 0 -76497.843 735.11581 3000 0 -76497.843 0 -76497.843 735.10677 3030 0 -76497.843 0 -76497.843 735.11684 Loop time of 42.9791 on 32 procs for 3030 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.5941637 -76497.8434924 -76497.8434924 Force two-norm initial, final = 33.6344 8.37764e-05 Force max component initial, final = 3.71591 1.00407e-05 Final line search alpha, max atom move = 1 1.00407e-05 Iterations, force evaluations = 3030 9876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 35.26 | 39.088 | 81.9 | 82.04 Neigh | 0.0042353 | 0.0093467 | 0.011238 | 2.5 | 0.02 Comm | 2.9025 | 6.3689 | 15.358 | 177.0 | 14.82 Output | 0.0028739 | 0.0029681 | 0.0031908 | 0.1 | 0.01 Modify | 0.015049 | 0.020709 | 0.027498 | 2.6 | 0.05 Other | | 1.317 | | | 3.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2612 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.9 ave 39705 max 17775 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090140 Ave neighs/atom = 126.174 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3030 0 -76497.843 0 -76497.843 735.11684 3031 0 -76497.843 0 -76497.843 735.11379 Loop time of 0.0267856 on 32 procs for 1 steps with 8640 atoms 51.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8434924 -76497.8434924 -76497.8434924 Force two-norm initial, final = 8.37764e-05 9.12657e-05 Force max component initial, final = 1.00407e-05 1.45527e-05 Final line search alpha, max atom move = 1 1.45527e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082312 | 0.01154 | 0.012813 | 1.5 | 43.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084901 | 0.0020436 | 0.0052919 | 3.4 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 8.4192e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01319 | | | 49.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3031 0 -76497.843 0 -76497.843 735.11379 152119.73 3100 0 -76498.031 0 -76498.031 -1.5733947 152161.44 3200 0 -76498.031 0 -76498.031 -0.67380404 152161.07 3300 0 -76498.031 0 -76498.031 1.2016853 152160.95 3400 0 -76498.032 0 -76498.032 0.16609408 152161 3500 0 -76498.032 0 -76498.032 2.1608992 152160.99 3600 0 -76498.032 0 -76498.032 -0.56395452 152161.13 3700 0 -76498.032 0 -76498.032 0.53801645 152161.16 3800 0 -76498.032 0 -76498.032 -0.99377371 152161.23 3900 0 -76498.032 0 -76498.032 -0.064291974 152161.19 4000 0 -76498.032 0 -76498.032 0.038048329 152161.2 4100 0 -76498.032 0 -76498.032 -1.2503306 152161.3 4200 0 -76498.032 0 -76498.032 0.85411541 152161.19 4300 0 -76498.032 0 -76498.032 -0.018806991 152161.39 4400 0 -76498.032 0 -76498.032 0.14099249 152161.21 4500 0 -76498.032 0 -76498.032 0.080823146 152161.39 4600 0 -76498.032 0 -76498.032 0.27603488 152161.38 4700 0 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-0.0041584807 152161.62 15748 0 -76498.032 0 -76498.032 -0.0054353404 152161.62 Loop time of 182.814 on 32 procs for 12717 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.8434924 -76498.0321264 -76498.0321264 Force two-norm initial, final = 333.715 0.00359304 Force max component initial, final = 316.169 0.00241033 Final line search alpha, max atom move = 0.000976562 2.35384e-06 Iterations, force evaluations = 12717 36935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 134.19 | 145.8 | 121.2 | 73.40 Neigh | 7.0034 | 15.21 | 17.777 | 97.7 | 8.32 Comm | 11.828 | 24.798 | 59.745 | 340.9 | 13.56 Output | 0.012333 | 0.012497 | 0.013562 | 0.2 | 0.01 Modify | 0.063257 | 0.098227 | 0.13628 | 7.2 | 0.05 Other | | 8.51 | | | 4.65 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 8304 Dangerous builds = 5887 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15748 0 -76498.032 0 -76498.032 -0.0054353404 152161.62 15800 0 -76498.032 0 -76498.032 -0.00011861094 152161.62 15900 0 -76498.032 0 -76498.032 -0.0058555221 152161.62 16000 0 -76498.032 0 -76498.032 -1.4481316e-05 152161.62 16100 0 -76498.032 0 -76498.032 -0.0017638024 152161.62 16200 0 -76498.032 0 -76498.032 -0.0029356897 152161.62 16300 0 -76498.032 0 -76498.032 0.0089998465 152161.62 16400 0 -76498.032 0 -76498.032 0.045848006 152161.62 16500 0 -76498.032 0 -76498.032 0.0064743123 152161.62 16600 0 -76498.032 0 -76498.032 -0.01868946 152161.62 16700 0 -76498.032 0 -76498.032 0.013754509 152161.62 16800 0 -76498.032 0 -76498.032 0.013136525 152161.62 16900 0 -76498.032 0 -76498.032 0.012630484 152161.62 17000 0 -76498.032 0 -76498.032 -0.0080704828 152161.62 17100 0 -76498.032 0 -76498.032 0.00031073551 152161.62 17200 0 -76498.032 0 -76498.032 -0.0017713408 152161.62 17300 0 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152161.62 28200 0 -76498.032 0 -76498.032 -0.0039148904 152161.62 28300 0 -76498.032 0 -76498.032 0.0076785214 152161.62 28400 0 -76498.032 0 -76498.032 -0.010145265 152161.62 28500 0 -76498.032 0 -76498.032 0.35118091 152161.62 28600 0 -76498.032 0 -76498.032 -0.13710997 152161.63 28700 0 -76498.032 0 -76498.032 0.0050200499 152161.62 28756 0 -76498.032 0 -76498.032 -0.00012640018 152161.62 Loop time of 156.882 on 32 procs for 13008 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0321264 -76498.0321286 -76498.0321286 Force two-norm initial, final = 0.00359252 9.50289e-05 Force max component initial, final = 0.00240997 3.07298e-05 Final line search alpha, max atom move = 1 3.07298e-05 Iterations, force evaluations = 13008 32290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.889 | 116.83 | 127.64 | 119.1 | 74.47 Neigh | 4.9521 | 10.754 | 12.571 | 82.2 | 6.85 Comm | 10.281 | 21.494 | 51.137 | 313.2 | 13.70 Output | 0.012608 | 0.012838 | 0.01398 | 0.2 | 0.01 Modify | 0.054467 | 0.076091 | 0.10332 | 5.8 | 0.05 Other | | 7.712 | | | 4.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 5872 Dangerous builds = 3775 print "GAMMA: $a $b ${ener}" GAMMA: 3 47 -76498.0321285874 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 48*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-48y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.315 0 -76373.315 -477.54436 100 0 -76453.023 0 -76453.023 -1221.3104 200 0 -76474.828 0 -76474.828 -2584.7914 300 0 -76490.364 0 -76490.364 -4264.2093 400 0 -76496.318 0 -76496.318 -2676.0404 500 0 -76497.679 0 -76497.679 -514.44839 600 0 -76497.732 0 -76497.732 -201.34867 700 0 -76497.74 0 -76497.74 -134.79398 800 0 -76497.751 0 -76497.751 -17.115808 900 0 -76497.775 0 -76497.775 431.21677 1000 0 -76497.777 0 -76497.777 523.01093 1100 0 -76497.777 0 -76497.777 545.59232 1200 0 -76497.779 0 -76497.779 642.46289 1300 0 -76497.779 0 -76497.779 723.27468 1400 0 -76497.779 0 -76497.779 726.07787 1500 0 -76497.779 0 -76497.779 728.69434 1600 0 -76497.779 0 -76497.779 731.25013 1700 0 -76497.779 0 -76497.779 732.9085 1800 0 -76497.779 0 -76497.779 733.21086 1900 0 -76497.779 0 -76497.779 733.91064 2000 0 -76497.779 0 -76497.779 734.42116 2100 0 -76497.779 0 -76497.779 735.29864 2200 0 -76497.779 0 -76497.779 735.84745 2300 0 -76497.779 0 -76497.779 737.61908 2400 0 -76497.779 0 -76497.779 737.96762 2500 0 -76497.779 0 -76497.779 738.41805 2600 0 -76497.779 0 -76497.779 738.46037 2700 0 -76497.779 0 -76497.779 738.48066 2800 0 -76497.779 0 -76497.779 738.49262 2900 0 -76497.779 0 -76497.779 738.56078 3000 0 -76497.779 0 -76497.779 738.56832 3100 0 -76497.779 0 -76497.779 738.57329 3200 0 -76497.779 0 -76497.779 738.57549 3248 0 -76497.779 0 -76497.779 738.57625 Loop time of 51.0657 on 32 procs for 3248 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3147375 -76497.7789989 -76497.7789989 Force two-norm initial, final = 34.2289 7.77391e-05 Force max component initial, final = 3.71591 1.9448e-05 Final line search alpha, max atom move = 1 1.9448e-05 Iterations, force evaluations = 3248 11762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.161 | 42.052 | 46.599 | 89.2 | 82.35 Neigh | 0.0042348 | 0.0092184 | 0.011088 | 2.4 | 0.02 Comm | 3.2719 | 7.5361 | 18.377 | 195.9 | 14.76 Output | 0.0031786 | 0.0032483 | 0.00352 | 0.1 | 0.01 Modify | 0.019578 | 0.025585 | 0.033111 | 2.1 | 0.05 Other | | 1.439 | | | 2.82 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.3 ave 39697 max 17775 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090186 Ave neighs/atom = 126.179 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3248 0 -76497.779 0 -76497.779 738.57625 3249 0 -76497.779 0 -76497.779 738.57583 Loop time of 0.0257052 on 32 procs for 1 steps with 8640 atoms 55.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7789989 -76497.7789989 -76497.7789989 Force two-norm initial, final = 7.77391e-05 9.87964e-05 Force max component initial, final = 1.9448e-05 5.26632e-05 Final line search alpha, max atom move = 1 5.26632e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080252 | 0.011379 | 0.012655 | 1.5 | 44.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082517 | 0.0020441 | 0.0053172 | 3.5 | 7.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.8247e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01228 | | | 47.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3249 0 -76497.779 0 -76497.779 738.57583 152119.73 3300 0 -76497.968 0 -76497.968 4.7499642 152160.72 3400 0 -76497.969 0 -76497.969 1.3256861 152160.93 3500 0 -76497.969 0 -76497.969 0.46151772 152161.25 3600 0 -76497.969 0 -76497.969 -0.43679325 152161.25 3700 0 -76497.969 0 -76497.969 4.6091053 152161.04 3800 0 -76497.969 0 -76497.969 0.061044714 152161.24 3900 0 -76497.97 0 -76497.97 -1.635224 152161.5 4000 0 -76497.97 0 -76497.97 -0.46782708 152161.5 4100 0 -76497.97 0 -76497.97 -1.0335043 152161.53 4200 0 -76497.97 0 -76497.97 0.02486911 152161.51 4300 0 -76497.97 0 -76497.97 -0.054919832 152161.52 4400 0 -76497.97 0 -76497.97 0.36391935 152161.87 4500 0 -76497.97 0 -76497.97 -0.081287014 152161.89 4600 0 -76497.97 0 -76497.97 0.15492968 152161.88 4700 0 -76497.97 0 -76497.97 0.025238236 152161.89 4800 0 -76497.97 0 -76497.97 0.0074606101 152161.89 4900 0 -76497.97 0 -76497.97 -0.013907483 152161.86 5000 0 -76497.97 0 -76497.97 -0.1773986 152161.87 5100 0 -76497.97 0 -76497.97 -0.63725633 152161.89 5200 0 -76497.97 0 -76497.97 0.035704653 152161.86 5300 0 -76497.97 0 -76497.97 0.053403721 152161.86 5400 0 -76497.97 0 -76497.97 0.035542005 152161.85 5500 0 -76497.97 0 -76497.97 -0.0044489364 152161.85 5600 0 -76497.97 0 -76497.97 0.047369081 152161.84 5700 0 -76497.97 0 -76497.97 -0.13809844 152161.85 5800 0 -76497.97 0 -76497.97 -0.37139323 152161.86 5900 0 -76497.97 0 -76497.97 0.47858454 152161.81 6000 0 -76497.97 0 -76497.97 -0.37895186 152161.86 6100 0 -76497.97 0 -76497.97 0.049342082 152161.82 6200 0 -76497.97 0 -76497.97 0.0029019244 152161.82 6300 0 -76497.97 0 -76497.97 -0.042408024 152161.83 6400 0 -76497.97 0 -76497.97 0.004079455 152161.82 6500 0 -76497.97 0 -76497.97 0.049488933 152161.82 6600 0 -76497.97 0 -76497.97 -0.068261686 152161.83 6700 0 -76497.97 0 -76497.97 0.069359961 152161.82 6800 0 -76497.97 0 -76497.97 0.0021586905 152161.82 6900 0 -76497.97 0 -76497.97 -0.095241927 152161.83 7000 0 -76497.97 0 -76497.97 -0.60476252 152161.85 7100 0 -76497.97 0 -76497.97 0.04121382 152161.82 7200 0 -76497.97 0 -76497.97 -0.13112098 152161.83 7300 0 -76497.97 0 -76497.97 -0.010208554 152161.82 7400 0 -76497.97 0 -76497.97 -0.00035772692 152161.82 7500 0 -76497.97 0 -76497.97 -0.11031807 152161.83 7600 0 -76497.97 0 -76497.97 -0.17656992 152161.83 7700 0 -76497.97 0 -76497.97 0.01469409 152161.82 7800 0 -76497.97 0 -76497.97 -0.096503192 152161.88 7900 0 -76497.97 0 -76497.97 0.0025974085 152161.88 8000 0 -76497.97 0 -76497.97 -0.13026927 152161.86 8100 0 -76497.97 0 -76497.97 -0.48105046 152161.89 8200 0 -76497.97 0 -76497.97 -0.090747972 152161.86 8300 0 -76497.97 0 -76497.97 0.060177534 152161.86 8400 0 -76497.97 0 -76497.97 -0.039219435 152161.86 8500 0 -76497.97 0 -76497.97 -0.0024324472 152161.86 8600 0 -76497.97 0 -76497.97 -0.018551832 152161.86 8700 0 -76497.97 0 -76497.97 -0.20083261 152161.87 8800 0 -76497.97 0 -76497.97 -0.20054815 152161.87 8900 0 -76497.97 0 -76497.97 -0.0031829993 152161.86 9000 0 -76497.97 0 -76497.97 0.010351347 152161.86 9100 0 -76497.97 0 -76497.97 0.026477572 152161.86 9200 0 -76497.97 0 -76497.97 -0.0010359413 152161.86 9300 0 -76497.97 0 -76497.97 0.014940003 152161.86 9400 0 -76497.97 0 -76497.97 -0.033201468 152161.86 9500 0 -76497.97 0 -76497.97 0.080798038 152161.85 9600 0 -76497.97 0 -76497.97 0.016750352 152161.86 9700 0 -76497.97 0 -76497.97 -0.1555445 152161.87 9800 0 -76497.97 0 -76497.97 0.0004981752 152161.84 9900 0 -76497.97 0 -76497.97 -0.29758847 152161.86 10000 0 -76497.97 0 -76497.97 -0.16539584 152161.85 10100 0 -76497.97 0 -76497.97 0.24136061 152161.83 10200 0 -76497.97 0 -76497.97 -0.004928163 152161.84 10300 0 -76497.97 0 -76497.97 -0.019759652 152161.85 10400 0 -76497.97 0 -76497.97 -0.0040385222 152161.84 10500 0 -76497.97 0 -76497.97 -0.01419689 152161.85 10600 0 -76497.97 0 -76497.97 -0.00083440037 152161.84 10700 0 -76497.97 0 -76497.97 -0.0043288782 152161.85 10800 0 -76497.97 0 -76497.97 -0.0063700037 152161.85 10900 0 -76497.97 0 -76497.97 -0.048345164 152161.85 11000 0 -76497.97 0 -76497.97 0.070147225 152161.84 11100 0 -76497.97 0 -76497.97 -0.022558471 152161.85 11200 0 -76497.97 0 -76497.97 -0.073367721 152161.85 11300 0 -76497.97 0 -76497.97 0.0037400331 152161.85 11400 0 -76497.97 0 -76497.97 0.011013843 152161.84 11500 0 -76497.97 0 -76497.97 0.017051188 152161.84 11600 0 -76497.97 0 -76497.97 0.037999267 152161.84 11700 0 -76497.97 0 -76497.97 0.069333852 152161.84 11800 0 -76497.97 0 -76497.97 -0.00028227237 152161.85 11900 0 -76497.97 0 -76497.97 0.02698313 152161.84 12000 0 -76497.97 0 -76497.97 -0.0048174997 152161.85 12100 0 -76497.97 0 -76497.97 0.00029675708 152161.85 12200 0 -76497.97 0 -76497.97 -0.015108484 152161.85 12300 0 -76497.97 0 -76497.97 -0.1434433 152161.85 12400 0 -76497.97 0 -76497.97 0.0065792176 152161.85 12500 0 -76497.97 0 -76497.97 0.0019557502 152161.85 12600 0 -76497.97 0 -76497.97 -0.0070866887 152161.85 12700 0 -76497.97 0 -76497.97 -0.0035594025 152161.85 12800 0 -76497.97 0 -76497.97 0.0022228196 152161.85 12900 0 -76497.97 0 -76497.97 -0.0057385785 152161.85 13000 0 -76497.97 0 -76497.97 -0.0049416078 152161.85 13100 0 -76497.97 0 -76497.97 -0.0068409801 152161.85 13200 0 -76497.97 0 -76497.97 -0.0023825528 152161.85 13300 0 -76497.97 0 -76497.97 -0.0090868051 152161.85 13400 0 -76497.97 0 -76497.97 -0.016869336 152161.85 13500 0 -76497.97 0 -76497.97 -0.013790728 152161.85 13600 0 -76497.97 0 -76497.97 0.016397622 152161.85 13623 0 -76497.97 0 -76497.97 -0.00906113 152161.85 Loop time of 150.903 on 32 procs for 10374 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.7789989 -76497.9699873 -76497.9699873 Force two-norm initial, final = 335.665 0.00449548 Force max component initial, final = 317.958 0.0030229 Final line search alpha, max atom move = 0.000488281 1.47602e-06 Iterations, force evaluations = 10374 30473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.386 | 111.14 | 121.01 | 111.9 | 73.65 Neigh | 5.6021 | 12.162 | 14.218 | 87.4 | 8.06 Comm | 9.6179 | 20.552 | 49.638 | 312.0 | 13.62 Output | 0.010043 | 0.010185 | 0.011021 | 0.2 | 0.01 Modify | 0.051198 | 0.080628 | 0.11012 | 6.4 | 0.05 Other | | 6.954 | | | 4.61 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 6641 Dangerous builds = 4713 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13623 0 -76497.97 0 -76497.97 -0.00906113 152161.85 13700 0 -76497.97 0 -76497.97 -0.077057438 152161.85 13800 0 -76497.97 0 -76497.97 0.01099404 152161.85 13900 0 -76497.97 0 -76497.97 -0.021237677 152161.85 14000 0 -76497.97 0 -76497.97 -0.0086763622 152161.85 14100 0 -76497.97 0 -76497.97 -0.023184671 152161.85 14200 0 -76497.97 0 -76497.97 -0.0049348433 152161.85 14300 0 -76497.97 0 -76497.97 7.9291189e-06 152161.85 14400 0 -76497.97 0 -76497.97 0.001235162 152161.85 14500 0 -76497.97 0 -76497.97 -0.0022136381 152161.85 14600 0 -76497.97 0 -76497.97 -0.0055317178 152161.85 14700 0 -76497.97 0 -76497.97 -0.0041705967 152161.85 14800 0 -76497.97 0 -76497.97 -0.016703069 152161.85 14900 0 -76497.97 0 -76497.97 -0.046891724 152161.85 15000 0 -76497.97 0 -76497.97 0.0071742352 152161.85 15100 0 -76497.97 0 -76497.97 0.050630808 152161.85 15200 0 -76497.97 0 -76497.97 0.00073109918 152161.85 15300 0 -76497.97 0 -76497.97 0.001081883 152161.85 15400 0 -76497.97 0 -76497.97 -0.00073771166 152161.85 15500 0 -76497.97 0 -76497.97 -0.011679469 152161.85 15600 0 -76497.97 0 -76497.97 -0.072517517 152161.85 15700 0 -76497.97 0 -76497.97 -0.0019744527 152161.85 15800 0 -76497.97 0 -76497.97 0.001178312 152161.85 15900 0 -76497.97 0 -76497.97 0.0079211221 152161.85 16000 0 -76497.97 0 -76497.97 -0.00085868611 152161.85 16100 0 -76497.97 0 -76497.97 0.015082635 152161.85 16200 0 -76497.97 0 -76497.97 -0.0071674557 152161.85 16300 0 -76497.97 0 -76497.97 -0.017672923 152161.85 16400 0 -76497.97 0 -76497.97 -0.018760633 152161.85 16500 0 -76497.97 0 -76497.97 0.15629008 152161.84 16600 0 -76497.97 0 -76497.97 0.004461497 152161.85 16700 0 -76497.97 0 -76497.97 -0.00093282393 152161.85 16800 0 -76497.97 0 -76497.97 0.0070952543 152161.85 16900 0 -76497.97 0 -76497.97 -0.00017052588 152161.85 17000 0 -76497.97 0 -76497.97 0.053190813 152161.84 17100 0 -76497.97 0 -76497.97 0.0026586381 152161.85 17200 0 -76497.97 0 -76497.97 0.00041411432 152161.85 17300 0 -76497.97 0 -76497.97 -0.0098245278 152161.85 17400 0 -76497.97 0 -76497.97 0.055473027 152161.84 17500 0 -76497.97 0 -76497.97 0.019413268 152161.85 17600 0 -76497.97 0 -76497.97 -0.04507012 152161.85 17700 0 -76497.97 0 -76497.97 0.099582252 152161.84 17800 0 -76497.97 0 -76497.97 -0.0023330904 152161.85 17900 0 -76497.97 0 -76497.97 -0.0261245 152161.85 18000 0 -76497.97 0 -76497.97 0.044237576 152161.85 18100 0 -76497.97 0 -76497.97 -0.62070717 152161.88 18200 0 -76497.97 0 -76497.97 0.023771999 152161.85 18300 0 -76497.97 0 -76497.97 0.0314886 152161.85 18400 0 -76497.97 0 -76497.97 -0.015090642 152161.85 18500 0 -76497.97 0 -76497.97 0.0022915488 152161.85 18600 0 -76497.97 0 -76497.97 -0.097658823 152161.85 18700 0 -76497.97 0 -76497.97 0.0059352634 152161.85 18800 0 -76497.97 0 -76497.97 0.077400638 152161.84 18900 0 -76497.97 0 -76497.97 0.044674586 152161.85 19000 0 -76497.97 0 -76497.97 -0.0051118116 152161.85 19076 0 -76497.97 0 -76497.97 -0.014005624 152161.85 Loop time of 68.2293 on 32 procs for 5453 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.9699873 -76497.9699888 -76497.9699888 Force two-norm initial, final = 0.00449534 0.00592925 Force max component initial, final = 0.00302245 0.00516379 Final line search alpha, max atom move = 0.000310195 1.60178e-06 Iterations, force evaluations = 5453 13976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.442 | 50.688 | 55.344 | 78.0 | 74.29 Neigh | 2.2385 | 4.8616 | 5.6832 | 55.3 | 7.13 Comm | 4.4664 | 9.3356 | 22.438 | 209.3 | 13.68 Output | 0.0051844 | 0.0052701 | 0.0057342 | 0.1 | 0.01 Modify | 0.027043 | 0.032628 | 0.04113 | 2.3 | 0.05 Other | | 3.306 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 2654 Dangerous builds = 1734 print "GAMMA: $a $b ${ener}" GAMMA: 3 48 -76497.9699888386 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 49*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 4.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-49y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.364 0 -76373.364 -546.77032 100 0 -76450.518 0 -76450.518 -1058.3531 200 0 -76472.117 0 -76472.117 -2722.5146 300 0 -76490.129 0 -76490.129 -4279.1709 400 0 -76495.237 0 -76495.237 -3285.9923 500 0 -76497.446 0 -76497.446 -927.24217 600 0 -76497.65 0 -76497.65 50.489462 700 0 -76497.66 0 -76497.66 160.2307 800 0 -76497.665 0 -76497.665 237.71518 900 0 -76497.666 0 -76497.666 267.48153 1000 0 -76497.673 0 -76497.673 421.27611 1100 0 -76497.677 0 -76497.677 607.29233 1200 0 -76497.677 0 -76497.677 617.89994 1300 0 -76497.678 0 -76497.678 748.5195 1400 0 -76497.678 0 -76497.678 747.59621 1500 0 -76497.678 0 -76497.678 746.57129 1600 0 -76497.678 0 -76497.678 745.06945 1700 0 -76497.678 0 -76497.678 744.49728 1800 0 -76497.678 0 -76497.678 743.98173 1900 0 -76497.678 0 -76497.678 743.52939 2000 0 -76497.678 0 -76497.678 743.11954 2100 0 -76497.678 0 -76497.678 742.64322 2200 0 -76497.678 0 -76497.678 742.42468 2300 0 -76497.678 0 -76497.678 742.28535 2400 0 -76497.678 0 -76497.678 742.14329 2500 0 -76497.678 0 -76497.678 741.99994 2600 0 -76497.678 0 -76497.678 741.98117 2700 0 -76497.678 0 -76497.678 741.9752 2800 0 -76497.678 0 -76497.678 741.95953 2900 0 -76497.678 0 -76497.678 741.97095 2917 0 -76497.678 0 -76497.678 741.97564 Loop time of 38.1027 on 32 procs for 2917 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.3637114 -76497.6775911 -76497.6775911 Force two-norm initial, final = 35.1699 9.33703e-05 Force max component initial, final = 3.71591 1.25076e-05 Final line search alpha, max atom move = 1 1.25076e-05 Iterations, force evaluations = 2917 8776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 31.35 | 34.708 | 77.0 | 82.28 Neigh | 0.004246 | 0.0092236 | 0.011103 | 2.4 | 0.02 Comm | 2.4897 | 5.611 | 13.704 | 169.2 | 14.73 Output | 0.0027807 | 0.0028874 | 0.0032461 | 0.2 | 0.01 Modify | 0.013686 | 0.017903 | 0.025764 | 2.4 | 0.05 Other | | 1.112 | | | 2.92 Nlocal: 270 ave 301 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3001 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.7 ave 39737 max 17775 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090071 Ave neighs/atom = 126.166 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2917 0 -76497.678 0 -76497.678 741.97564 2918 0 -76497.678 0 -76497.678 741.9725 Loop time of 0.0257156 on 32 procs for 1 steps with 8640 atoms 53.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6775911 -76497.6775911 -76497.6775911 Force two-norm initial, final = 9.33703e-05 9.23848e-05 Force max component initial, final = 1.25076e-05 1.50301e-05 Final line search alpha, max atom move = 1 1.50301e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008055 | 0.01138 | 0.012636 | 1.5 | 44.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081801 | 0.0020469 | 0.0053155 | 3.5 | 7.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 1.1437e-05 | 3.6001e-05 | 0.2 | 0.04 Other | | 0.01228 | | | 47.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39749 max 17895 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2918 0 -76497.678 0 -76497.678 741.9725 152119.73 3000 0 -76497.869 0 -76497.869 -20.478113 152162.62 3100 0 -76497.87 0 -76497.87 -13.105153 152162.11 3200 0 -76497.87 0 -76497.87 -3.2639246 152161.58 3300 0 -76497.87 0 -76497.87 5.6322943 152161.14 3400 0 -76497.87 0 -76497.87 -0.081448351 152161.52 3500 0 -76497.87 0 -76497.87 -1.6402756 152161.59 3600 0 -76497.87 0 -76497.87 -0.1133895 152161.57 3700 0 -76497.87 0 -76497.87 -7.4282625 152162.03 3800 0 -76497.87 0 -76497.87 0.78341924 152161.53 3900 0 -76497.87 0 -76497.87 -0.055059907 152161.6 4000 0 -76497.87 0 -76497.87 -0.62203858 152161.75 4100 0 -76497.87 0 -76497.87 0.11550026 152161.69 4200 0 -76497.87 0 -76497.87 -0.15002859 152161.72 4300 0 -76497.87 0 -76497.87 -3.7488868 152161.92 4400 0 -76497.871 0 -76497.871 -0.014094027 152162.04 4500 0 -76497.871 0 -76497.871 -0.010837586 152162.04 4600 0 -76497.871 0 -76497.871 0.0072704694 152162.05 4700 0 -76497.871 0 -76497.871 0.33467221 152162.03 4800 0 -76497.871 0 -76497.871 -0.33343811 152162.07 4900 0 -76497.871 0 -76497.871 0.25031283 152162.03 5000 0 -76497.871 0 -76497.871 -0.024427569 152162.05 5100 0 -76497.871 0 -76497.871 0.11813326 152162.04 5200 0 -76497.871 0 -76497.871 -0.040513114 152162.07 5300 0 -76497.871 0 -76497.871 -0.042199221 152162.06 5400 0 -76497.871 0 -76497.871 0.0087131767 152162.03 5500 0 -76497.871 0 -76497.871 0.0039704472 152162.03 5600 0 -76497.871 0 -76497.871 0.0017291137 152162.03 5700 0 -76497.871 0 -76497.871 0.0023197536 152162.03 5800 0 -76497.871 0 -76497.871 0.037181026 152162.03 5900 0 -76497.871 0 -76497.871 0.15996418 152162.03 6000 0 -76497.871 0 -76497.871 0.029356701 152162.04 6100 0 -76497.871 0 -76497.871 -0.66011038 152162.08 6200 0 -76497.871 0 -76497.871 -0.0087939458 152162.04 6300 0 -76497.871 0 -76497.871 0.033924534 152162.04 6400 0 -76497.871 0 -76497.871 -0.015089487 152162.04 6500 0 -76497.871 0 -76497.871 -0.018052971 152162.04 6600 0 -76497.871 0 -76497.871 0.017497776 152162.04 6700 0 -76497.871 0 -76497.871 0.029622905 152162.04 6800 0 -76497.871 0 -76497.871 0.033605637 152162.04 6900 0 -76497.871 0 -76497.871 0.090225811 152162.04 7000 0 -76497.871 0 -76497.871 2.1987525 152161.92 7100 0 -76497.871 0 -76497.871 0.0566565 152162.04 7200 0 -76497.871 0 -76497.871 0.40309058 152162.02 7300 0 -76497.871 0 -76497.871 -0.32088062 152162.06 7400 0 -76497.871 0 -76497.871 -0.0078368337 152162.05 7500 0 -76497.871 0 -76497.871 0.0036583376 152162.05 7600 0 -76497.871 0 -76497.871 -0.041079828 152162.05 7700 0 -76497.871 0 -76497.871 0.08281453 152162.04 7800 0 -76497.871 0 -76497.871 -0.016583961 152162.05 7900 0 -76497.871 0 -76497.871 0.37810539 152162.03 8000 0 -76497.871 0 -76497.871 0.054582577 152162.05 8100 0 -76497.871 0 -76497.871 0.0074396708 152162.05 8200 0 -76497.871 0 -76497.871 0.026895639 152162.05 8300 0 -76497.871 0 -76497.871 -0.27469239 152162.06 8400 0 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152162.06 10300 0 -76497.871 0 -76497.871 -0.056030102 152162.06 10400 0 -76497.871 0 -76497.871 0.0043463766 152162.06 10500 0 -76497.871 0 -76497.871 0.057838217 152162.05 10600 0 -76497.871 0 -76497.871 -0.1369297 152162.06 10700 0 -76497.871 0 -76497.871 0.1357649 152162.05 10800 0 -76497.871 0 -76497.871 0.11061468 152162.05 10900 0 -76497.871 0 -76497.871 -0.3449514 152162.08 11000 0 -76497.871 0 -76497.871 -0.011486586 152162.06 11100 0 -76497.871 0 -76497.871 -0.12652957 152162.06 11200 0 -76497.871 0 -76497.871 0.0024134518 152162.06 11300 0 -76497.871 0 -76497.871 0.014387245 152162.06 11400 0 -76497.871 0 -76497.871 -0.21626138 152162.07 11500 0 -76497.871 0 -76497.871 -0.0037761425 152162.06 11600 0 -76497.871 0 -76497.871 -0.00075889258 152162.06 11700 0 -76497.871 0 -76497.871 0.23777509 152162.06 11800 0 -76497.871 0 -76497.871 -0.017599979 152162.07 11900 0 -76497.871 0 -76497.871 0.0049309428 152162.07 12000 0 -76497.871 0 -76497.871 0.0063688724 152162.07 12100 0 -76497.871 0 -76497.871 0.016668419 152162.07 12200 0 -76497.871 0 -76497.871 1.8272728e-05 152162.07 12300 0 -76497.871 0 -76497.871 0.11024221 152162.07 12400 0 -76497.871 0 -76497.871 -0.0097060038 152162.07 12500 0 -76497.871 0 -76497.871 -0.064530813 152162.07 12600 0 -76497.871 0 -76497.871 -0.080262229 152162.08 12700 0 -76497.871 0 -76497.871 0.014747555 152162.07 12800 0 -76497.871 0 -76497.871 -0.10456436 152162.08 12900 0 -76497.871 0 -76497.871 0.0067929679 152162.07 13000 0 -76497.871 0 -76497.871 -0.00075644715 152162.07 13100 0 -76497.871 0 -76497.871 -0.00034867952 152162.07 13200 0 -76497.871 0 -76497.871 0.13682422 152162.06 13300 0 -76497.871 0 -76497.871 -0.0086901772 152162.07 13400 0 -76497.871 0 -76497.871 0.010467165 152162.07 13500 0 -76497.871 0 -76497.871 0.0027191708 152162.07 13600 0 -76497.871 0 -76497.871 -0.067311285 152162.07 13700 0 -76497.871 0 -76497.871 0.062440437 152162.07 13800 0 -76497.871 0 -76497.871 -0.0010988153 152162.07 13900 0 -76497.871 0 -76497.871 -0.0010734955 152162.07 14000 0 -76497.871 0 -76497.871 -0.063516137 152162.07 14100 0 -76497.871 0 -76497.871 0.13921168 152162.06 14200 0 -76497.871 0 -76497.871 0.06005218 152162.07 14300 0 -76497.871 0 -76497.871 0.22201832 152162.06 14400 0 -76497.871 0 -76497.871 -0.0039824458 152162.07 14500 0 -76497.871 0 -76497.871 -0.0058518931 152162.07 14600 0 -76497.871 0 -76497.871 0.0022394919 152162.07 14700 0 -76497.871 0 -76497.871 0.041848907 152162.07 14800 0 -76497.871 0 -76497.871 -0.042244339 152162.07 14900 0 -76497.871 0 -76497.871 0.0012123655 152162.07 15000 0 -76497.871 0 -76497.871 -0.0042682691 152162.07 15100 0 -76497.871 0 -76497.871 -0.0027544265 152162.07 15200 0 -76497.871 0 -76497.871 0.028837494 152162.07 15300 0 -76497.871 0 -76497.871 -0.10539623 152162.08 15400 0 -76497.871 0 -76497.871 -0.084861934 152162.07 15500 0 -76497.871 0 -76497.871 0.053442781 152162.07 15600 0 -76497.871 0 -76497.871 -0.21618486 152162.08 15700 0 -76497.871 0 -76497.871 -0.16486853 152162.08 15800 0 -76497.871 0 -76497.871 0.004472417 152162.07 15900 0 -76497.871 0 -76497.871 -0.031973833 152162.07 16000 0 -76497.871 0 -76497.871 -0.012818663 152162.07 16100 0 -76497.871 0 -76497.871 -0.0015397062 152162.07 16200 0 -76497.871 0 -76497.871 -0.0094009848 152162.07 16300 0 -76497.871 0 -76497.871 0.0012589718 152162.07 16400 0 -76497.871 0 -76497.871 0.00017382636 152162.07 16500 0 -76497.871 0 -76497.871 -0.14840036 152162.08 16600 0 -76497.871 0 -76497.871 -0.17380768 152162.08 16700 0 -76497.871 0 -76497.871 -0.00956423 152162.07 16800 0 -76497.871 0 -76497.871 0.0097790447 152162.07 16900 0 -76497.871 0 -76497.871 0.018466886 152162.07 17000 0 -76497.871 0 -76497.871 -0.12424272 152162.08 17100 0 -76497.871 0 -76497.871 -0.001804083 152162.07 17200 0 -76497.871 0 -76497.871 -0.088137322 152162.07 17300 0 -76497.871 0 -76497.871 0.00038953463 152162.07 17400 0 -76497.871 0 -76497.871 0.0075709812 152162.07 17500 0 -76497.871 0 -76497.871 -0.22190408 152162.08 17600 0 -76497.871 0 -76497.871 0.074480231 152162.07 17695 0 -76497.871 0 -76497.871 1.6061686e-07 152162.07 Loop time of 215.537 on 32 procs for 14777 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6775911 -76497.8707101 -76497.8707101 Force two-norm initial, final = 337.422 9.34414e-05 Force max component initial, final = 319.588 1.59522e-05 Final line search alpha, max atom move = 1 1.59522e-05 Iterations, force evaluations = 14777 43566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.61 | 158.62 | 172.75 | 133.9 | 73.59 Neigh | 7.966 | 17.292 | 20.215 | 104.2 | 8.02 Comm | 13.761 | 29.365 | 71.098 | 374.4 | 13.62 Output | 0.014212 | 0.014455 | 0.015669 | 0.2 | 0.01 Modify | 0.075234 | 0.136 | 0.21395 | 11.6 | 0.06 Other | | 10.11 | | | 4.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 9444 Dangerous builds = 6716 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17695 0 -76497.871 0 -76497.871 1.6061686e-07 152162.07 17700 0 -76497.871 0 -76497.871 -0.012063174 152162.07 17800 0 -76497.871 0 -76497.871 -0.30128869 152162.09 17851 0 -76497.871 0 -76497.871 -9.5951465e-05 152162.07 Loop time of 2.0014 on 32 procs for 156 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8707101 -76497.8707101 -76497.8707101 Force two-norm initial, final = 9.34394e-05 9.51653e-05 Force max component initial, final = 1.59429e-05 2.75084e-05 Final line search alpha, max atom move = 1 2.75084e-05 Iterations, force evaluations = 156 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.4615 | 1.5923 | 12.6 | 73.02 Neigh | 0.077518 | 0.16859 | 0.19708 | 10.3 | 8.42 Comm | 0.12663 | 0.26874 | 0.64559 | 35.7 | 13.43 Output | 0.00018001 | 0.00019375 | 0.00021029 | 0.0 | 0.01 Modify | 0.00068378 | 0.00088237 | 0.0011714 | 0.4 | 0.04 Other | | 0.1015 | | | 5.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17894 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 92 Dangerous builds = 63 print "GAMMA: $a $b ${ener}" GAMMA: 3 49 -76497.8707101073 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 3*0.1 variable dely equal $b*0.1 variable dely equal 50*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.3 ${dely} 0 units box displace_atoms TOP move 0.3 5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-3x-50y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76373.48 0 -76373.48 -606.87248 100 0 -76446.804 0 -76446.804 -805.54802 200 0 -76469.185 0 -76469.185 -2730.5162 300 0 -76489.184 0 -76489.184 -4029.1239 400 0 -76493.99 0 -76493.99 -3672.5639 500 0 -76496.629 0 -76496.629 -1747.0855 600 0 -76497.517 0 -76497.517 169.32756 700 0 -76497.532 0 -76497.532 417.88189 800 0 -76497.534 0 -76497.534 451.71463 900 0 -76497.536 0 -76497.536 513.85453 1000 0 -76497.537 0 -76497.537 538.80107 1100 0 -76497.537 0 -76497.537 557.42445 1200 0 -76497.538 0 -76497.538 610.36188 1300 0 -76497.539 0 -76497.539 656.12083 1400 0 -76497.539 0 -76497.539 672.67098 1500 0 -76497.539 0 -76497.539 683.68011 1600 0 -76497.539 0 -76497.539 701.30731 1700 0 -76497.539 0 -76497.539 709.94051 1800 0 -76497.539 0 -76497.539 726.01069 1900 0 -76497.539 0 -76497.539 728.95921 2000 0 -76497.539 0 -76497.539 732.00892 2100 0 -76497.539 0 -76497.539 734.40972 2200 0 -76497.539 0 -76497.539 737.42171 2300 0 -76497.539 0 -76497.539 740.07 2400 0 -76497.539 0 -76497.539 741.68124 2500 0 -76497.539 0 -76497.539 745.81358 2600 0 -76497.539 0 -76497.539 745.73501 2700 0 -76497.539 0 -76497.539 745.61929 2800 0 -76497.539 0 -76497.539 745.5274 2900 0 -76497.539 0 -76497.539 745.46493 3000 0 -76497.539 0 -76497.539 745.41562 3100 0 -76497.539 0 -76497.539 745.38332 3200 0 -76497.539 0 -76497.539 745.36731 3300 0 -76497.539 0 -76497.539 745.34629 3400 0 -76497.539 0 -76497.539 745.32943 3455 0 -76497.539 0 -76497.539 745.32035 Loop time of 53.2712 on 32 procs for 3455 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76373.4800461 -76497.5393602 -76497.5393602 Force two-norm initial, final = 36.4225 8.53152e-05 Force max component initial, final = 3.71591 2.52899e-05 Final line search alpha, max atom move = 1 2.52899e-05 Iterations, force evaluations = 3455 12264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.591 | 43.805 | 48.524 | 90.9 | 82.23 Neigh | 0.0041618 | 0.0092029 | 0.0111 | 2.4 | 0.02 Comm | 3.5848 | 7.8012 | 18.609 | 196.3 | 14.64 Output | 0.0032077 | 0.0032965 | 0.0035715 | 0.1 | 0.01 Modify | 0.017558 | 0.025442 | 0.037637 | 3.1 | 0.05 Other | | 1.627 | | | 3.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34065.1 ave 39694 max 17969 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090084 Ave neighs/atom = 126.167 Neighbor list builds = 5 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3455 0 -76497.539 0 -76497.539 745.32035 3456 0 -76497.539 0 -76497.539 745.32144 Loop time of 0.0252849 on 32 procs for 1 steps with 8640 atoms 52.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.5393602 -76497.5393602 -76497.5393602 Force two-norm initial, final = 8.53152e-05 8.09853e-05 Force max component initial, final = 2.52899e-05 2.66619e-05 Final line search alpha, max atom move = 1 2.66619e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081182 | 0.011387 | 0.012676 | 1.5 | 45.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080442 | 0.0020378 | 0.0051558 | 3.4 | 8.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 7.8678e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01185 | | | 46.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39749 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3456 0 -76497.539 0 -76497.539 745.32144 152119.73 3500 0 -76497.732 0 -76497.732 38.49002 152159.76 3600 0 -76497.733 0 -76497.733 0.54168678 152161.58 3700 0 -76497.733 0 -76497.733 1.696037 152161.58 3800 0 -76497.734 0 -76497.734 -2.5575212 152161.85 3900 0 -76497.734 0 -76497.734 0.064884642 152161.65 4000 0 -76497.734 0 -76497.734 -0.83771435 152161.76 4100 0 -76497.734 0 -76497.734 5.4130047 152161.38 4200 0 -76497.734 0 -76497.734 3.5849015 152161.49 4300 0 -76497.734 0 -76497.734 1.1170229 152161.66 4400 0 -76497.734 0 -76497.734 0.031005802 152161.85 4500 0 -76497.734 0 -76497.734 -0.094744392 152161.86 4600 0 -76497.734 0 -76497.734 0.26842575 152161.79 4700 0 -76497.734 0 -76497.734 0.061302462 152161.88 4800 0 -76497.734 0 -76497.734 -2.9419896 152162.06 4900 0 -76497.734 0 -76497.734 -0.26197899 152162.03 5000 0 -76497.734 0 -76497.734 3.901661 152161.81 5100 0 -76497.734 0 -76497.734 -0.38258029 152162.05 5200 0 -76497.734 0 -76497.734 1.3723033 152161.97 5300 0 -76497.734 0 -76497.734 -0.018806179 152162.05 5400 0 -76497.734 0 -76497.734 0.0091843503 152162.06 5500 0 -76497.734 0 -76497.734 -0.20279511 152162.09 5600 0 -76497.734 0 -76497.734 -0.058058242 152162.39 5700 0 -76497.734 0 -76497.734 0.079508113 152162.38 5800 0 -76497.734 0 -76497.734 0.017172332 152162.36 5900 0 -76497.734 0 -76497.734 -0.19760387 152162.38 6000 0 -76497.734 0 -76497.734 0.0036247705 152162.36 6100 0 -76497.734 0 -76497.734 0.18623867 152162.35 6200 0 -76497.734 0 -76497.734 -0.044575948 152162.35 6300 0 -76497.734 0 -76497.734 -0.1559039 152162.26 6400 0 -76497.734 0 -76497.734 -0.046283581 152162.26 6500 0 -76497.734 0 -76497.734 0.045716597 152162.25 6600 0 -76497.734 0 -76497.734 0.031893583 152162.26 6700 0 -76497.734 0 -76497.734 0.03763074 152162.3 6800 0 -76497.734 0 -76497.734 0.033216522 152162.27 6900 0 -76497.734 0 -76497.734 -0.038641486 152162.28 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-0.0011802218 152162.28 16200 0 -76497.734 0 -76497.734 -0.0081172943 152162.28 16257 0 -76497.734 0 -76497.734 -0.010544402 152162.28 Loop time of 189.653 on 32 procs for 12801 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.5393602 -76497.7343788 -76497.7343788 Force two-norm initial, final = 338.987 0.00355063 Force max component initial, final = 321.063 0.00314414 Final line search alpha, max atom move = 0.000976562 3.07045e-06 Iterations, force evaluations = 12801 38219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.56 | 139.43 | 151.59 | 124.7 | 73.52 Neigh | 7.0938 | 15.587 | 18.337 | 98.9 | 8.22 Comm | 11.861 | 25.612 | 60.603 | 347.1 | 13.50 Output | 0.01236 | 0.012524 | 0.013578 | 0.2 | 0.01 Modify | 0.074752 | 0.11829 | 0.18151 | 10.4 | 0.06 Other | | 8.893 | | | 4.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 8522 Dangerous builds = 6144 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16257 0 -76497.734 0 -76497.734 -0.010544402 152162.28 16300 0 -76497.734 0 -76497.734 0.0053457824 152162.28 16400 0 -76497.734 0 -76497.734 -0.00723623 152162.28 16500 0 -76497.734 0 -76497.734 -0.024322608 152162.28 16600 0 -76497.734 0 -76497.734 -0.089850413 152162.29 16700 0 -76497.734 0 -76497.734 -0.057290904 152162.29 16800 0 -76497.734 0 -76497.734 0.0014849599 152162.28 16900 0 -76497.734 0 -76497.734 -0.0043481234 152162.28 17000 0 -76497.734 0 -76497.734 -0.0010205231 152162.28 17100 0 -76497.734 0 -76497.734 -0.047610662 152162.29 17200 0 -76497.734 0 -76497.734 0.0047420588 152162.28 17300 0 -76497.734 0 -76497.734 0.011359179 152162.28 17400 0 -76497.734 0 -76497.734 0.0072949648 152162.28 17500 0 -76497.734 0 -76497.734 0.038920973 152162.28 17600 0 -76497.734 0 -76497.734 0.013956939 152162.28 17700 0 -76497.734 0 -76497.734 0.094476798 152162.28 17800 0 -76497.734 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152162.28 32400 0 -76497.734 0 -76497.734 0.0014171067 152162.28 32500 0 -76497.734 0 -76497.734 0.08066789 152162.28 32600 0 -76497.734 0 -76497.734 0.00079173124 152162.28 32700 0 -76497.734 0 -76497.734 -0.0044355259 152162.28 32800 0 -76497.734 0 -76497.734 -0.016024683 152162.29 32900 0 -76497.734 0 -76497.734 -0.16720936 152162.29 33000 0 -76497.734 0 -76497.734 -0.081669803 152162.29 33100 0 -76497.734 0 -76497.734 -0.14707534 152162.29 33200 0 -76497.734 0 -76497.734 -0.16097468 152162.29 33300 0 -76497.734 0 -76497.734 -0.2097091 152162.3 33400 0 -76497.734 0 -76497.734 -0.015110674 152162.29 33500 0 -76497.734 0 -76497.734 -0.10197243 152162.29 33600 0 -76497.734 0 -76497.734 0.013448259 152162.28 33700 0 -76497.734 0 -76497.734 -0.0033502963 152162.28 33800 0 -76497.734 0 -76497.734 0.0023153628 152162.28 33900 0 -76497.734 0 -76497.734 0.075760869 152162.28 34000 0 -76497.734 0 -76497.734 0.0081235514 152162.28 34100 0 -76497.734 0 -76497.734 0.025994282 152162.28 34200 0 -76497.734 0 -76497.734 0.0010185411 152162.28 34300 0 -76497.734 0 -76497.734 -0.01064547 152162.29 34400 0 -76497.734 0 -76497.734 0.05960786 152162.28 34500 0 -76497.734 0 -76497.734 -0.0081250898 152162.29 34600 0 -76497.734 0 -76497.734 0.050713695 152162.28 34700 0 -76497.734 0 -76497.734 0.018746548 152162.28 34800 0 -76497.734 0 -76497.734 0.036073553 152162.28 34900 0 -76497.734 0 -76497.734 0.0098073503 152162.28 35000 0 -76497.734 0 -76497.734 0.010279973 152162.28 35100 0 -76497.734 0 -76497.734 0.11970202 152162.28 35200 0 -76497.734 0 -76497.734 -0.20667547 152162.3 35300 0 -76497.734 0 -76497.734 -0.0034467205 152162.28 35400 0 -76497.734 0 -76497.734 0.0016338995 152162.28 35500 0 -76497.734 0 -76497.734 0.065548666 152162.28 35600 0 -76497.734 0 -76497.734 0.015657697 152162.28 35700 0 -76497.734 0 -76497.734 -0.006863899 152162.29 35800 0 -76497.734 0 -76497.734 -0.015119498 152162.29 35900 0 -76497.734 0 -76497.734 -0.00060977184 152162.28 36000 0 -76497.734 0 -76497.734 0.024855099 152162.28 36100 0 -76497.734 0 -76497.734 -0.0133896 152162.29 36200 0 -76497.734 0 -76497.734 -0.054718886 152162.29 36300 0 -76497.734 0 -76497.734 -0.23669637 152162.3 36400 0 -76497.734 0 -76497.734 -0.00034363282 152162.28 36500 0 -76497.734 0 -76497.734 -0.079621131 152162.29 36600 0 -76497.734 0 -76497.734 -0.0060798791 152162.29 36700 0 -76497.734 0 -76497.734 -0.0023410478 152162.28 36800 0 -76497.734 0 -76497.734 0.0057680934 152162.28 36900 0 -76497.734 0 -76497.734 -0.046947246 152162.29 37000 0 -76497.734 0 -76497.734 0.0071634665 152162.28 37100 0 -76497.734 0 -76497.734 -0.00066454544 152162.28 37200 0 -76497.734 0 -76497.734 0.013728309 152162.28 37300 0 -76497.734 0 -76497.734 -0.0012434522 152162.28 37400 0 -76497.734 0 -76497.734 0.022658063 152162.28 37500 0 -76497.734 0 -76497.734 0.0088258792 152162.28 37600 0 -76497.734 0 -76497.734 -0.015895337 152162.29 37700 0 -76497.734 0 -76497.734 0.097041999 152162.28 37800 0 -76497.734 0 -76497.734 -0.041113817 152162.29 37900 0 -76497.734 0 -76497.734 1.8067788e-05 152162.28 37911 0 -76497.734 0 -76497.734 -5.1063307e-05 152162.28 Loop time of 266.514 on 32 procs for 21654 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.7343788 -76497.7343831 -76497.7343831 Force two-norm initial, final = 0.00355318 9.62787e-05 Force max component initial, final = 0.00314734 4.42137e-05 Final line search alpha, max atom move = 1 4.42137e-05 Iterations, force evaluations = 21654 54369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.11 | 197.77 | 215.52 | 153.5 | 74.21 Neigh | 8.8285 | 19.407 | 22.825 | 110.4 | 7.28 Comm | 16.936 | 36.078 | 85.002 | 411.0 | 13.54 Output | 0.020631 | 0.02142 | 0.023578 | 0.4 | 0.01 Modify | 0.09284 | 0.15821 | 0.25262 | 11.9 | 0.06 Other | | 13.08 | | | 4.91 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2954 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39750 max 18087 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 10608 Dangerous builds = 6951 print "GAMMA: $a $b ${ener}" GAMMA: 3 50 -76497.734383077 undump OUT1 next b jump in.gamma-surf loopb next a jump in.gamma-surf loopa variable a loop 0 50 label loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 0*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-0y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.161 0 -76371.161 -143.8021 100 0 -76460.7 0 -76460.7 -1843.4066 200 0 -76477.789 0 -76477.789 -2544.5663 300 0 -76481.808 0 -76481.808 -2301.7612 400 0 -76490.709 0 -76490.709 -3412.0644 500 0 -76494.728 0 -76494.728 -3753.4543 600 0 -76497.219 0 -76497.219 -2730.0399 700 0 -76497.988 0 -76497.988 -1550.4526 800 0 -76498.108 0 -76498.108 -1151.4519 900 0 -76498.175 0 -76498.175 -912.51188 1000 0 -76498.226 0 -76498.226 -641.8107 1100 0 -76498.275 0 -76498.275 -301.49218 1200 0 -76498.286 0 -76498.286 -249.93985 1300 0 -76498.327 0 -76498.327 461.90266 1400 0 -76498.329 0 -76498.329 523.35841 1500 0 -76498.33 0 -76498.33 644.41948 1600 0 -76498.33 0 -76498.33 649.55755 1700 0 -76498.33 0 -76498.33 684.85019 1800 0 -76498.33 0 -76498.33 689.10125 1900 0 -76498.33 0 -76498.33 695.45185 2000 0 -76498.33 0 -76498.33 704.56169 2100 0 -76498.33 0 -76498.33 707.3103 2200 0 -76498.33 0 -76498.33 713.98606 2300 0 -76498.33 0 -76498.33 719.44044 2400 0 -76498.33 0 -76498.33 721.66165 2500 0 -76498.33 0 -76498.33 723.02569 2600 0 -76498.33 0 -76498.33 725.51361 2700 0 -76498.33 0 -76498.33 727.33756 2800 0 -76498.33 0 -76498.33 729.79837 2900 0 -76498.33 0 -76498.33 730.31305 3000 0 -76498.33 0 -76498.33 730.71749 3100 0 -76498.33 0 -76498.33 730.92759 3200 0 -76498.33 0 -76498.33 731.03336 3300 0 -76498.33 0 -76498.33 731.02328 3400 0 -76498.33 0 -76498.33 731.03845 3485 0 -76498.33 0 -76498.33 731.04076 Loop time of 51.6964 on 32 procs for 3485 steps with 8640 atoms 76.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.1612418 -76498.330213 -76498.330213 Force two-norm initial, final = 38.8973 9.81616e-05 Force max component initial, final = 3.71591 1.42184e-05 Final line search alpha, max atom move = 1 1.42184e-05 Iterations, force evaluations = 3485 11388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 41.185 | 47.32 | 87.3 | 79.67 Neigh | 0.0055387 | 0.012971 | 0.015624 | 2.9 | 0.03 Comm | 3.1077 | 8.3914 | 17.489 | 149.6 | 16.23 Output | 0.003216 | 0.0032856 | 0.0036056 | 0.1 | 0.01 Modify | 0.016211 | 0.023603 | 0.033272 | 2.9 | 0.05 Other | | 2.08 | | | 4.02 Nlocal: 270 ave 322 max 161 min Histogram: 4 0 4 0 0 0 2 2 15 5 Nghost: 2602.5 ave 2965 max 1601 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 40896 max 17024 min Histogram: 2 4 0 2 0 0 0 3 9 12 Total # of neighbors = 1090437 Ave neighs/atom = 126.208 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3485 0 -76498.33 0 -76498.33 731.04076 3487 0 -76498.33 0 -76498.33 731.03922 Loop time of 0.0346449 on 32 procs for 2 steps with 8640 atoms 61.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.330213 -76498.330213 -76498.330213 Force two-norm initial, final = 9.81616e-05 5.54525e-05 Force max component initial, final = 1.42184e-05 1.1581e-05 Final line search alpha, max atom move = 1 1.1581e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012788 | 0.018221 | 0.020445 | 1.9 | 52.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014722 | 0.0034157 | 0.008065 | 3.8 | 9.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 1.3776e-05 | 2.265e-05 | 0.1 | 0.04 Other | | 0.01299 | | | 37.51 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39765 max 17024 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3487 0 -76498.33 0 -76498.33 731.03922 152119.73 3500 0 -76498.51 0 -76498.51 154.98666 152152.89 3600 0 -76498.513 0 -76498.513 5.3633812 152160.48 3700 0 -76498.513 0 -76498.513 -1.8340858 152160.77 3800 0 -76498.514 0 -76498.514 0.31777007 152160.78 3900 0 -76498.514 0 -76498.514 1.0052975 152160.78 4000 0 -76498.514 0 -76498.514 0.003254392 152160.92 4100 0 -76498.514 0 -76498.514 0.23491051 152160.92 4200 0 -76498.514 0 -76498.514 0.30775443 152160.92 4300 0 -76498.514 0 -76498.514 -0.00034720408 152160.95 4400 0 -76498.514 0 -76498.514 0.027652957 152160.96 4500 0 -76498.514 0 -76498.514 -0.06017948 152160.97 4600 0 -76498.514 0 -76498.514 0.16351506 152160.97 4700 0 -76498.514 0 -76498.514 -6.1877899 152161.43 4800 0 -76498.514 0 -76498.514 -0.031850568 152161.11 4900 0 -76498.514 0 -76498.514 -0.034931857 152161.11 5000 0 -76498.514 0 -76498.514 -0.012897686 152161.12 5100 0 -76498.514 0 -76498.514 0.047970776 152161.12 5200 0 -76498.514 0 -76498.514 -0.013873038 152161.14 5300 0 -76498.514 0 -76498.514 0.012817529 152161.22 5400 0 -76498.514 0 -76498.514 0.00046309911 152161.22 5500 0 -76498.514 0 -76498.514 0.21318002 152161.25 5600 0 -76498.514 0 -76498.514 0.0089589751 152161.26 5700 0 -76498.514 0 -76498.514 -0.019963462 152161.26 5800 0 -76498.514 0 -76498.514 -0.097645921 152161.27 5900 0 -76498.514 0 -76498.514 -0.64902006 152161.3 6000 0 -76498.514 0 -76498.514 -0.013098519 152161.27 6100 0 -76498.514 0 -76498.514 -0.026742717 152161.27 6200 0 -76498.514 0 -76498.514 0.0044197904 152161.27 6300 0 -76498.514 0 -76498.514 0.018166129 152161.27 6400 0 -76498.514 0 -76498.514 0.20170252 152161.26 6500 0 -76498.514 0 -76498.514 0.011749924 152161.27 6600 0 -76498.514 0 -76498.514 -0.00017224909 152161.28 6700 0 -76498.514 0 -76498.514 0.68921052 152161.24 6800 0 -76498.514 0 -76498.514 -0.058145479 152161.28 6900 0 -76498.514 0 -76498.514 0.075910042 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-0.0026353255 152161.36 32500 0 -76498.514 0 -76498.514 0.014591226 152161.36 32600 0 -76498.514 0 -76498.514 -0.0084207196 152161.36 32700 0 -76498.514 0 -76498.514 5.0851944e-05 152161.36 32800 0 -76498.514 0 -76498.514 -0.0028255128 152161.36 32900 0 -76498.514 0 -76498.514 -0.0010273083 152161.36 33000 0 -76498.514 0 -76498.514 -0.25807454 152161.37 33100 0 -76498.514 0 -76498.514 -0.004509852 152161.36 33200 0 -76498.514 0 -76498.514 0.16104157 152161.35 33300 0 -76498.514 0 -76498.514 -0.081877578 152161.36 33400 0 -76498.514 0 -76498.514 -0.33757763 152161.38 33487 0 -76498.514 0 -76498.514 0.017225231 152161.36 Loop time of 387.03 on 32 procs for 30000 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.330213 -76498.5140356 -76498.5140356 Force two-norm initial, final = 329.664 0.00366882 Force max component initial, final = 312.679 0.0022205 Final line search alpha, max atom move = 1 0.0022205 Iterations, force evaluations = 30000 79627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.41 | 285.89 | 312.02 | 182.2 | 73.87 Neigh | 12.287 | 28.385 | 33.451 | 133.4 | 7.33 Comm | 24.522 | 52.918 | 124.4 | 469.1 | 13.67 Output | 0.028841 | 0.029581 | 0.032645 | 0.4 | 0.01 Modify | 0.14691 | 0.20945 | 0.3017 | 9.8 | 0.05 Other | | 19.6 | | | 5.06 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17024 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 15594 Dangerous builds = 10342 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33487 0 -76498.514 0 -76498.514 0.017225231 152161.36 33500 0 -76498.514 0 -76498.514 -0.15974982 152161.37 33600 0 -76498.514 0 -76498.514 0.22066627 152161.35 33700 0 -76498.514 0 -76498.514 -0.07720838 152161.36 33800 0 -76498.514 0 -76498.514 -0.075174851 152161.36 33900 0 -76498.514 0 -76498.514 0.0001315781 152161.36 34000 0 -76498.514 0 -76498.514 0.0074172772 152161.36 34100 0 -76498.514 0 -76498.514 -0.016199499 152161.36 34200 0 -76498.514 0 -76498.514 -0.049727288 152161.36 34300 0 -76498.514 0 -76498.514 -0.0050615522 152161.36 34400 0 -76498.514 0 -76498.514 0.028183573 152161.36 34500 0 -76498.514 0 -76498.514 0.032865926 152161.36 34600 0 -76498.514 0 -76498.514 -0.0077916973 152161.36 34700 0 -76498.514 0 -76498.514 -0.00041711594 152161.36 34800 0 -76498.514 0 -76498.514 -0.098799192 152161.36 34900 0 -76498.514 0 -76498.514 -0.13797587 152161.37 35000 0 -76498.514 0 -76498.514 -0.01486225 152161.36 35100 0 -76498.514 0 -76498.514 -0.0049572278 152161.36 35200 0 -76498.514 0 -76498.514 -0.00043481817 152161.36 35300 0 -76498.514 0 -76498.514 -0.00082294076 152161.36 35400 0 -76498.514 0 -76498.514 -0.0026614122 152161.36 35500 0 -76498.514 0 -76498.514 0.049850789 152161.36 35600 0 -76498.514 0 -76498.514 -0.16200677 152161.37 35700 0 -76498.514 0 -76498.514 -0.04568313 152161.36 35800 0 -76498.514 0 -76498.514 -0.17534391 152161.37 35900 0 -76498.514 0 -76498.514 -0.029053012 152161.36 36000 0 -76498.514 0 -76498.514 0.033221816 152161.36 36095 0 -76498.514 0 -76498.514 -0.072563713 152161.36 Loop time of 30.6894 on 32 procs for 2608 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.5140356 -76498.5140358 -76498.5140358 Force two-norm initial, final = 0.00366818 0.0140038 Force max component initial, final = 0.00222017 0.0125805 Final line search alpha, max atom move = 9.08543e-05 1.14299e-06 Iterations, force evaluations = 2608 6379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 22.834 | 25.006 | 53.1 | 74.40 Neigh | 0.87766 | 2.0269 | 2.3907 | 35.6 | 6.60 Comm | 1.8807 | 4.1996 | 9.9729 | 134.0 | 13.68 Output | 0.0023675 | 0.0024861 | 0.0026212 | 0.1 | 0.01 Modify | 0.011916 | 0.015317 | 0.021656 | 2.3 | 0.05 Other | | 1.611 | | | 5.25 Nlocal: 270 ave 300 max 161 min Histogram: 4 0 2 2 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1564 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17024 min Histogram: 2 4 0 2 0 0 0 0 2 22 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 1114 Dangerous builds = 712 print "GAMMA: $a $b ${ener}" GAMMA: 4 0 -76498.5140357804 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 1*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-1y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.793 0 -76370.793 -172.08686 100 0 -76460.734 0 -76460.734 -1857.1759 200 0 -76478.06 0 -76478.06 -2486.7501 300 0 -76484.743 0 -76484.743 -2731.2408 400 0 -76492.52 0 -76492.52 -3853.1455 500 0 -76495.716 0 -76495.716 -3647.8909 600 0 -76497.813 0 -76497.813 -2006.9015 700 0 -76498.159 0 -76498.159 -1122.6487 800 0 -76498.21 0 -76498.21 -903.48329 900 0 -76498.298 0 -76498.298 -389.57314 1000 0 -76498.314 0 -76498.314 -212.6783 1100 0 -76498.342 0 -76498.342 144.71704 1200 0 -76498.346 0 -76498.346 218.23886 1300 0 -76498.349 0 -76498.349 383.57602 1400 0 -76498.354 0 -76498.354 501.12958 1500 0 -76498.355 0 -76498.355 580.8513 1600 0 -76498.355 0 -76498.355 596.28655 1700 0 -76498.356 0 -76498.356 684.16075 1800 0 -76498.356 0 -76498.356 740.52011 1900 0 -76498.356 0 -76498.356 739.87009 2000 0 -76498.356 0 -76498.356 739.16275 2100 0 -76498.356 0 -76498.356 738.39186 2200 0 -76498.356 0 -76498.356 738.18859 2300 0 -76498.356 0 -76498.356 737.95335 2400 0 -76498.356 0 -76498.356 737.67949 2500 0 -76498.356 0 -76498.356 737.49082 2600 0 -76498.356 0 -76498.356 737.3953 2700 0 -76498.356 0 -76498.356 737.3211 2800 0 -76498.356 0 -76498.356 737.31703 2900 0 -76498.356 0 -76498.356 737.32393 2989 0 -76498.356 0 -76498.356 737.32966 Loop time of 43.1111 on 32 procs for 2989 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.7928166 -76498.3561379 -76498.3561379 Force two-norm initial, final = 39.1676 9.61725e-05 Force max component initial, final = 3.71591 1.03516e-05 Final line search alpha, max atom move = 1 1.03516e-05 Iterations, force evaluations = 2989 9970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.525 | 35.371 | 39.438 | 81.2 | 82.05 Neigh | 0.0058615 | 0.012926 | 0.01542 | 2.9 | 0.03 Comm | 2.6187 | 6.366 | 14.671 | 168.1 | 14.77 Output | 0.0027862 | 0.0028577 | 0.0030913 | 0.1 | 0.01 Modify | 0.016179 | 0.022883 | 0.030626 | 2.9 | 0.05 Other | | 1.336 | | | 3.10 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.6 ave 39735 max 17899 min Histogram: 4 2 0 2 0 0 0 0 4 20 Total # of neighbors = 1090452 Ave neighs/atom = 126.21 Neighbor list builds = 7 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2989 0 -76498.356 0 -76498.356 737.32966 2990 0 -76498.356 0 -76498.356 737.33338 Loop time of 0.0254656 on 32 procs for 1 steps with 8640 atoms 53.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3561379 -76498.3561379 -76498.3561379 Force two-norm initial, final = 9.61725e-05 9.2511e-05 Force max component initial, final = 1.03516e-05 1.17251e-05 Final line search alpha, max atom move = 1 1.17251e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079677 | 0.011234 | 0.012475 | 1.5 | 44.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085092 | 0.0020009 | 0.005044 | 3.3 | 7.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 7.3612e-06 | 1.1683e-05 | 0.1 | 0.03 Other | | 0.01222 | | | 48.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39766 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2990 0 -76498.356 0 -76498.356 737.33338 152119.73 3000 0 -76498.539 0 -76498.539 1.2161418 152160.47 3100 0 -76498.542 0 -76498.542 -0.25579377 152161.07 3200 0 -76498.542 0 -76498.542 0.66647896 152160.98 3300 0 -76498.542 0 -76498.542 0.14436316 152161.08 3400 0 -76498.542 0 -76498.542 0.9909811 152161.07 3500 0 -76498.542 0 -76498.542 -0.18630544 152161.14 3600 0 -76498.542 0 -76498.542 0.40262522 152161.19 3700 0 -76498.542 0 -76498.542 0.15426896 152161.2 3800 0 -76498.542 0 -76498.542 -0.18975064 152161.38 3900 0 -76498.542 0 -76498.542 -0.06109035 152161.35 4000 0 -76498.542 0 -76498.542 -0.18301419 152161.36 4100 0 -76498.542 0 -76498.542 0.17853532 152161.37 4200 0 -76498.542 0 -76498.542 0.097434302 152161.37 4300 0 -76498.542 0 -76498.542 -1.1356689 152161.49 4400 0 -76498.542 0 -76498.542 -0.10635503 152161.42 4500 0 -76498.542 0 -76498.542 0.34243589 152161.4 4600 0 -76498.542 0 -76498.542 -0.18885294 152161.43 4700 0 -76498.542 0 -76498.542 -0.2698608 152161.44 4800 0 -76498.542 0 -76498.542 0.11191394 152161.42 4900 0 -76498.542 0 -76498.542 -0.014536315 152161.44 5000 0 -76498.542 0 -76498.542 0.98589937 152161.46 5100 0 -76498.542 0 -76498.542 0.40782116 152161.49 5200 0 -76498.542 0 -76498.542 0.023818556 152161.51 5300 0 -76498.542 0 -76498.542 -0.15071725 152161.52 5400 0 -76498.542 0 -76498.542 -0.9362487 152161.6 5500 0 -76498.542 0 -76498.542 -0.1918863 152161.53 5600 0 -76498.542 0 -76498.542 -0.1301315 152161.54 5700 0 -76498.542 0 -76498.542 -0.26285672 152161.54 5800 0 -76498.542 0 -76498.542 -2.7172596 152161.69 5900 0 -76498.542 0 -76498.542 -0.40935561 152161.6 6000 0 -76498.542 0 -76498.542 -0.27479043 152161.59 6100 0 -76498.542 0 -76498.542 -0.092624419 152161.58 6200 0 -76498.542 0 -76498.542 -0.20474988 152161.59 6300 0 -76498.542 0 -76498.542 -0.39947341 152161.6 6400 0 -76498.542 0 -76498.542 -0.22217755 152161.59 6500 0 -76498.542 0 -76498.542 -0.25730921 152161.59 6600 0 -76498.542 0 -76498.542 -0.20640566 152161.59 6700 0 -76498.542 0 -76498.542 -0.27618792 152161.6 6800 0 -76498.542 0 -76498.542 -0.25773631 152161.6 6900 0 -76498.542 0 -76498.542 -0.29180503 152161.6 7000 0 -76498.542 0 -76498.542 -0.20153467 152161.6 7100 0 -76498.542 0 -76498.542 -0.10831762 152161.59 7200 0 -76498.542 0 -76498.542 -0.34057935 152161.6 7300 0 -76498.542 0 -76498.542 -0.24226436 152161.6 7400 0 -76498.542 0 -76498.542 -0.066534649 152161.59 7500 0 -76498.542 0 -76498.542 -0.33638848 152161.61 7600 0 -76498.542 0 -76498.542 -0.20628821 152161.6 7700 0 -76498.542 0 -76498.542 -0.16808224 152161.6 7800 0 -76498.542 0 -76498.542 -0.44112995 152161.62 7900 0 -76498.542 0 -76498.542 -0.079089848 152161.6 8000 0 -76498.542 0 -76498.542 -0.3219115 152161.61 8100 0 -76498.542 0 -76498.542 -0.17887621 152161.6 8200 0 -76498.542 0 -76498.542 -0.42518277 152161.62 8300 0 -76498.542 0 -76498.542 -0.21457817 152161.61 8400 0 -76498.542 0 -76498.542 -0.14439764 152161.6 8500 0 -76498.542 0 -76498.542 -0.22179352 152161.61 8600 0 -76498.542 0 -76498.542 -0.11996739 152161.6 8700 0 -76498.542 0 -76498.542 -0.17354038 152161.61 8800 0 -76498.542 0 -76498.542 -0.21900048 152161.61 8900 0 -76498.542 0 -76498.542 -0.089969186 152161.6 9000 0 -76498.542 0 -76498.542 -0.54499596 152161.63 9100 0 -76498.542 0 -76498.542 -0.0866025 152161.6 9200 0 -76498.542 0 -76498.542 -0.17844986 152161.61 9300 0 -76498.542 0 -76498.542 -0.26581674 152161.61 9400 0 -76498.542 0 -76498.542 -0.23226747 152161.61 9500 0 -76498.542 0 -76498.542 -0.41113366 152161.62 9600 0 -76498.542 0 -76498.542 -0.13492582 152161.61 9700 0 -76498.542 0 -76498.542 -0.095150815 152161.61 9800 0 -76498.542 0 -76498.542 -0.23232819 152161.61 9900 0 -76498.542 0 -76498.542 -0.078611909 152161.61 10000 0 -76498.542 0 -76498.542 -0.10913227 152161.61 10100 0 -76498.542 0 -76498.542 -0.33414484 152161.62 10200 0 -76498.542 0 -76498.542 -0.15527551 152161.61 10300 0 -76498.542 0 -76498.542 -0.14813194 152161.61 10400 0 -76498.542 0 -76498.542 -0.79737301 152161.65 10500 0 -76498.542 0 -76498.542 -0.12406751 152161.62 10600 0 -76498.542 0 -76498.542 -0.18153271 152161.62 10700 0 -76498.542 0 -76498.542 -0.33251305 152161.63 10800 0 -76498.542 0 -76498.542 -0.1049968 152161.62 10900 0 -76498.542 0 -76498.542 -0.15398101 152161.62 11000 0 -76498.542 0 -76498.542 -0.17898956 152161.62 11100 0 -76498.542 0 -76498.542 -0.19566789 152161.62 11200 0 -76498.542 0 -76498.542 -0.20340595 152161.62 11300 0 -76498.542 0 -76498.542 -0.17913927 152161.62 11400 0 -76498.542 0 -76498.542 -0.066550762 152161.62 11500 0 -76498.542 0 -76498.542 -0.40822615 152161.64 11600 0 -76498.542 0 -76498.542 -0.070026008 152161.62 11700 0 -76498.542 0 -76498.542 -0.15858488 152161.62 11800 0 -76498.542 0 -76498.542 -0.34412303 152161.64 11900 0 -76498.542 0 -76498.542 -0.18360247 152161.62 12000 0 -76498.542 0 -76498.542 0.006851111 152161.63 12100 0 -76498.542 0 -76498.542 -0.016897555 152161.63 12200 0 -76498.542 0 -76498.542 -0.13669922 152161.64 12300 0 -76498.542 0 -76498.542 0.005705632 152161.63 12400 0 -76498.542 0 -76498.542 -2.9557457 152161.8 12500 0 -76498.542 0 -76498.542 0.16890861 152161.63 12600 0 -76498.542 0 -76498.542 0.16591064 152161.63 12700 0 -76498.542 0 -76498.542 0.005692623 152161.64 12800 0 -76498.542 0 -76498.542 0.0014285506 152161.64 12900 0 -76498.542 0 -76498.542 -0.11418743 152161.64 13000 0 -76498.542 0 -76498.542 -0.032324651 152161.64 13100 0 -76498.542 0 -76498.542 0.029984504 152161.67 13200 0 -76498.542 0 -76498.542 0.0022868791 152161.67 13300 0 -76498.542 0 -76498.542 -0.10124425 152161.67 13400 0 -76498.542 0 -76498.542 -0.021707448 152161.64 13500 0 -76498.542 0 -76498.542 -0.10917555 152161.66 13600 0 -76498.542 0 -76498.542 0.21848661 152161.65 13700 0 -76498.542 0 -76498.542 0.044468549 152161.66 13800 0 -76498.542 0 -76498.542 -0.037354435 152161.66 13900 0 -76498.542 0 -76498.542 0.0027912568 152161.66 14000 0 -76498.542 0 -76498.542 -0.013329085 152161.66 14100 0 -76498.542 0 -76498.542 0.028253454 152161.66 14183 0 -76498.542 0 -76498.542 -0.1369865 152161.67 Loop time of 160.811 on 32 procs for 11193 steps with 8640 atoms 81.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.3561379 -76498.5424084 -76498.5424084 Force two-norm initial, final = 331.942 0.0781864 Force max component initial, final = 314.928 0.0739924 Final line search alpha, max atom move = 1.16617e-05 8.62879e-07 Iterations, force evaluations = 11193 27408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.746 | 102.14 | 108.37 | 53.7 | 63.52 Neigh | 14.325 | 31.184 | 36.756 | 139.4 | 19.39 Comm | 10.942 | 20.284 | 44.502 | 263.4 | 12.61 Output | 0.010864 | 0.011047 | 0.011947 | 0.2 | 0.01 Modify | 0.042305 | 0.067681 | 0.093916 | 5.7 | 0.04 Other | | 7.122 | | | 4.43 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 17114 Dangerous builds = 16075 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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1 8.47498e-06 Iterations, force evaluations = 24300 61475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.21 | 220.21 | 240.44 | 162.0 | 74.28 Neigh | 9.6114 | 20.923 | 24.667 | 114.1 | 7.06 Comm | 18.742 | 40.157 | 93.938 | 420.8 | 13.54 Output | 0.023662 | 0.023952 | 0.026051 | 0.3 | 0.01 Modify | 0.10029 | 0.15541 | 0.21471 | 8.6 | 0.05 Other | | 15.01 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39766 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 11482 Dangerous builds = 7486 print "GAMMA: $a $b ${ener}" GAMMA: 4 1 -76498.5424215258 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 2*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-2y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.256 0 -76370.256 -234.53655 100 0 -76460.314 0 -76460.314 -1860.5147 200 0 -76477.5 0 -76477.5 -2531.2189 300 0 -76491.169 0 -76491.169 -3971.0808 400 0 -76497.071 0 -76497.071 -2929.6081 500 0 -76498.103 0 -76498.103 -1238.428 600 0 -76498.191 0 -76498.191 -862.64906 700 0 -76498.263 0 -76498.263 -503.63269 800 0 -76498.325 0 -76498.325 158.0701 900 0 -76498.338 0 -76498.338 647.48153 1000 0 -76498.339 0 -76498.339 665.64132 1100 0 -76498.339 0 -76498.339 671.13745 1200 0 -76498.339 0 -76498.339 687.29656 1300 0 -76498.339 0 -76498.339 690.92938 1400 0 -76498.339 0 -76498.339 729.6489 1500 0 -76498.339 0 -76498.339 739.16328 1600 0 -76498.339 0 -76498.339 739.61931 1700 0 -76498.339 0 -76498.339 740.45953 1800 0 -76498.339 0 -76498.339 740.47462 1900 0 -76498.339 0 -76498.339 740.71004 2000 0 -76498.339 0 -76498.339 740.81172 2100 0 -76498.339 0 -76498.339 740.86826 2200 0 -76498.339 0 -76498.339 740.89561 2300 0 -76498.339 0 -76498.339 740.96264 2400 0 -76498.339 0 -76498.339 740.96368 2484 0 -76498.339 0 -76498.339 740.96503 Loop time of 32.7755 on 32 procs for 2484 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.2564418 -76498.3390049 -76498.3390049 Force two-norm initial, final = 39.2077 9.3662e-05 Force max component initial, final = 3.71591 1.33101e-05 Final line search alpha, max atom move = 1 1.33101e-05 Iterations, force evaluations = 2484 7592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.244 | 26.931 | 29.816 | 71.2 | 82.17 Neigh | 0.003345 | 0.0073729 | 0.0088987 | 2.2 | 0.02 Comm | 2.1334 | 4.7735 | 11.41 | 152.4 | 14.56 Output | 0.0022914 | 0.0023456 | 0.0025482 | 0.1 | 0.01 Modify | 0.011301 | 0.014798 | 0.018582 | 1.6 | 0.05 Other | | 1.047 | | | 3.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2613.75 ave 3000 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064 ave 39677 max 17743 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090049 Ave neighs/atom = 126.163 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2484 0 -76498.339 0 -76498.339 740.96503 2485 0 -76498.339 0 -76498.339 740.96855 Loop time of 0.0259084 on 32 procs for 1 steps with 8640 atoms 54.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3390049 -76498.3390049 -76498.3390049 Force two-norm initial, final = 9.3662e-05 8.5419e-05 Force max component initial, final = 1.33101e-05 1.10328e-05 Final line search alpha, max atom move = 1 1.10328e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079832 | 0.011412 | 0.012668 | 1.6 | 44.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084996 | 0.0020321 | 0.0052309 | 3.4 | 7.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 7.9349e-06 | 1.4067e-05 | 0.1 | 0.03 Other | | 0.01246 | | | 48.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39748 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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0.010063904 152161.91 31700 0 -76498.528 0 -76498.528 -0.062281364 152161.91 31800 0 -76498.528 0 -76498.528 0.030413329 152161.91 31900 0 -76498.528 0 -76498.528 -0.0016163691 152161.91 32000 0 -76498.528 0 -76498.528 -0.00012435694 152161.91 32100 0 -76498.528 0 -76498.528 -0.042243964 152161.91 32200 0 -76498.528 0 -76498.528 0.15628508 152161.9 32300 0 -76498.528 0 -76498.528 -0.043071388 152161.91 32400 0 -76498.528 0 -76498.528 0.067090313 152161.91 32485 0 -76498.528 0 -76498.528 -0.0091907741 152161.91 Loop time of 400.396 on 32 procs for 30000 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76498.3390049 -76498.5279428 -76498.5279428 Force two-norm initial, final = 334.16 0.00495621 Force max component initial, final = 316.941 0.00437755 Final line search alpha, max atom move = 1 0.00437755 Iterations, force evaluations = 30000 80163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.63 | 289.39 | 314.35 | 170.1 | 72.27 Neigh | 17.422 | 38.061 | 44.658 | 154.1 | 9.51 Comm | 25.667 | 53.435 | 124.33 | 481.7 | 13.35 Output | 0.029239 | 0.029642 | 0.032137 | 0.3 | 0.01 Modify | 0.13301 | 0.24619 | 0.39184 | 16.5 | 0.06 Other | | 19.24 | | | 4.81 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 20805 Dangerous builds = 15699 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32485 0 -76498.528 0 -76498.528 -0.0091907741 152161.91 32500 0 -76498.528 0 -76498.528 0.024166077 152161.91 32600 0 -76498.528 0 -76498.528 0.01357001 152161.91 32700 0 -76498.528 0 -76498.528 -0.10218404 152161.92 32800 0 -76498.528 0 -76498.528 0.012177968 152161.91 32900 0 -76498.528 0 -76498.528 0.0014283179 152161.91 33000 0 -76498.528 0 -76498.528 0.22571434 152161.9 33100 0 -76498.528 0 -76498.528 0.011991291 152161.91 33200 0 -76498.528 0 -76498.528 0.0061275885 152161.91 33300 0 -76498.528 0 -76498.528 0.0151433 152161.91 33400 0 -76498.528 0 -76498.528 0.00043073212 152161.91 33500 0 -76498.528 0 -76498.528 0.041561496 152161.91 33600 0 -76498.528 0 -76498.528 0.00062423085 152161.91 33700 0 -76498.528 0 -76498.528 0.076668032 152161.91 33800 0 -76498.528 0 -76498.528 -0.072425529 152161.91 33900 0 -76498.528 0 -76498.528 -0.0029843588 152161.91 34000 0 -76498.528 0 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-76498.528 0 -76498.528 0.12019388 152161.91 43200 0 -76498.528 0 -76498.528 0.051298167 152161.91 43300 0 -76498.528 0 -76498.528 -0.0076176702 152161.91 43400 0 -76498.528 0 -76498.528 -0.021833183 152161.91 43500 0 -76498.528 0 -76498.528 -0.031295679 152161.91 43600 0 -76498.528 0 -76498.528 0.0060149122 152161.91 43700 0 -76498.528 0 -76498.528 -0.0034664208 152161.91 43800 0 -76498.528 0 -76498.528 -0.0024860058 152161.91 43900 0 -76498.528 0 -76498.528 0.013267664 152161.91 44000 0 -76498.528 0 -76498.528 0.0035809191 152161.91 44100 0 -76498.528 0 -76498.528 -0.07915333 152161.92 44200 0 -76498.528 0 -76498.528 0.029152711 152161.91 44275 0 -76498.528 0 -76498.528 8.7958121e-05 152161.91 Loop time of 140.051 on 32 procs for 11790 steps with 8640 atoms 80.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.5279428 -76498.5279446 -76498.5279446 Force two-norm initial, final = 0.00496 8.50521e-05 Force max component initial, final = 0.00438193 2.15039e-05 Final line search alpha, max atom move = 1 2.15039e-05 Iterations, force evaluations = 11790 28977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.629 | 103.95 | 113.51 | 111.4 | 74.22 Neigh | 4.5591 | 9.9611 | 11.668 | 78.8 | 7.11 Comm | 8.8375 | 18.968 | 44.538 | 291.6 | 13.54 Output | 0.011349 | 0.011532 | 0.012523 | 0.2 | 0.01 Modify | 0.047883 | 0.088146 | 0.14121 | 10.0 | 0.06 Other | | 7.073 | | | 5.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 5446 Dangerous builds = 3541 print "GAMMA: $a $b ${ener}" GAMMA: 4 2 -76498.5279446051 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 3*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-3y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.215 0 -76370.215 -319.49633 100 0 -76458.437 0 -76458.437 -1744.616 200 0 -76477.183 0 -76477.183 -2588.1564 300 0 -76492.371 0 -76492.371 -4404.9932 400 0 -76497.962 0 -76497.962 -1318.4871 500 0 -76498.189 0 -76498.189 -607.74029 600 0 -76498.22 0 -76498.22 -292.46985 700 0 -76498.246 0 -76498.246 -157.24902 800 0 -76498.282 0 -76498.282 468.75964 900 0 -76498.284 0 -76498.284 586.48776 1000 0 -76498.284 0 -76498.284 606.42135 1100 0 -76498.285 0 -76498.285 731.05497 1200 0 -76498.285 0 -76498.285 730.81957 1300 0 -76498.285 0 -76498.285 732.68516 1400 0 -76498.285 0 -76498.285 735.27617 1500 0 -76498.285 0 -76498.285 746.71136 1600 0 -76498.285 0 -76498.285 746.23945 1700 0 -76498.285 0 -76498.285 745.91942 1800 0 -76498.285 0 -76498.285 745.58767 1900 0 -76498.285 0 -76498.285 745.39077 2000 0 -76498.285 0 -76498.285 745.31149 2100 0 -76498.285 0 -76498.285 745.17779 2200 0 -76498.285 0 -76498.285 744.90883 2300 0 -76498.285 0 -76498.285 744.69558 2400 0 -76498.285 0 -76498.285 744.61971 2453 0 -76498.285 0 -76498.285 744.61387 Loop time of 40.5046 on 32 procs for 2453 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.2150857 -76498.2848445 -76498.2848445 Force two-norm initial, final = 38.9046 9.78602e-05 Force max component initial, final = 3.71591 1.75279e-05 Final line search alpha, max atom move = 1 1.75279e-05 Iterations, force evaluations = 2453 9362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.717 | 33.213 | 36.926 | 79.4 | 82.00 Neigh | 0.0033648 | 0.0073725 | 0.0089092 | 2.2 | 0.02 Comm | 2.7434 | 5.9588 | 14.203 | 167.2 | 14.71 Output | 0.0022783 | 0.0023664 | 0.0025504 | 0.1 | 0.01 Modify | 0.013306 | 0.017255 | 0.020421 | 1.7 | 0.04 Other | | 1.306 | | | 3.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2611 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34066.8 ave 39646 max 17743 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090136 Ave neighs/atom = 126.173 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2453 0 -76498.285 0 -76498.285 744.61387 2500 0 -76498.285 0 -76498.285 744.59193 2600 0 -76498.285 0 -76498.285 744.56135 2700 0 -76498.285 0 -76498.285 744.53416 2800 0 -76498.285 0 -76498.285 744.49723 2900 0 -76498.285 0 -76498.285 744.48661 3000 0 -76498.285 0 -76498.285 744.4844 3078 0 -76498.285 0 -76498.285 744.4817 Loop time of 5.58926 on 32 procs for 625 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2848445 -76498.284845 -76498.284845 Force two-norm initial, final = 9.78602e-05 9.10226e-05 Force max component initial, final = 1.75279e-05 1.10627e-05 Final line search alpha, max atom move = 1 1.10627e-05 Iterations, force evaluations = 625 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3049 | 4.5733 | 5.0568 | 28.9 | 81.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33127 | 0.7958 | 1.9343 | 63.9 | 14.24 Output | 0.000561 | 0.00058991 | 0.0006988 | 0.1 | 0.01 Modify | 0.0023582 | 0.0038466 | 0.0061128 | 1.7 | 0.07 Other | | 0.2157 | | | 3.86 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3078 0 -76498.285 0 -76498.285 744.4817 152119.73 3100 0 -76498.474 0 -76498.474 -4.1589862 152161.4 3200 0 -76498.475 0 -76498.475 9.2174748 152161.05 3300 0 -76498.476 0 -76498.476 3.763999 152161.27 3400 0 -76498.476 0 -76498.476 0.47351519 152161.54 3500 0 -76498.476 0 -76498.476 0.17482931 152161.48 3600 0 -76498.476 0 -76498.476 -1.2614273 152161.62 3700 0 -76498.476 0 -76498.476 -1.6497826 152161.64 3800 0 -76498.476 0 -76498.476 -1.7354982 152161.67 3900 0 -76498.476 0 -76498.476 -1.5021543 152161.66 4000 0 -76498.476 0 -76498.476 -0.93381543 152161.61 4100 0 -76498.476 0 -76498.476 -0.16195263 152161.6 4200 0 -76498.476 0 -76498.476 0.92996246 152161.54 4300 0 -76498.476 0 -76498.476 0.13091932 152161.64 4400 0 -76498.476 0 -76498.476 -0.78515699 152161.72 4500 0 -76498.476 0 -76498.476 4.6022647 152161.5 4600 0 -76498.476 0 -76498.476 -3.0809991 152161.92 4700 0 -76498.476 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-0.066076498 152162.14 15900 0 -76498.476 0 -76498.476 0.0067839454 152162.14 16000 0 -76498.476 0 -76498.476 0.0012779073 152162.14 16100 0 -76498.476 0 -76498.476 -0.004388351 152162.14 16200 0 -76498.476 0 -76498.476 0.0020245987 152162.14 16300 0 -76498.476 0 -76498.476 -0.19607067 152162.15 16400 0 -76498.476 0 -76498.476 -0.099460167 152162.14 16500 0 -76498.476 0 -76498.476 -0.001372373 152162.14 16600 0 -76498.476 0 -76498.476 -0.011487891 152162.14 16700 0 -76498.476 0 -76498.476 -0.0040063902 152162.14 16800 0 -76498.476 0 -76498.476 -0.0094367456 152162.14 16900 0 -76498.476 0 -76498.476 0.026636946 152162.14 17000 0 -76498.476 0 -76498.476 -0.1411567 152162.15 17100 0 -76498.476 0 -76498.476 0.01021197 152162.14 17200 0 -76498.476 0 -76498.476 -0.54760617 152162.17 17300 0 -76498.476 0 -76498.476 -0.0066649171 152162.14 17400 0 -76498.476 0 -76498.476 -0.042215067 152162.14 17500 0 -76498.476 0 -76498.476 0.071823406 152162.14 17600 0 -76498.476 0 -76498.476 -0.015341538 152162.14 17700 0 -76498.476 0 -76498.476 -0.00025683488 152162.14 17800 0 -76498.476 0 -76498.476 0.17963952 152162.13 17900 0 -76498.476 0 -76498.476 -0.0074607364 152162.14 18000 0 -76498.476 0 -76498.476 -0.0093281778 152162.14 18100 0 -76498.476 0 -76498.476 -0.0028972552 152162.14 18200 0 -76498.476 0 -76498.476 -0.002792984 152162.14 18300 0 -76498.476 0 -76498.476 -0.12938204 152162.15 18400 0 -76498.476 0 -76498.476 0.018420029 152162.14 18500 0 -76498.476 0 -76498.476 0.0044300063 152162.14 18600 0 -76498.476 0 -76498.476 0.021642085 152162.14 18700 0 -76498.476 0 -76498.476 -0.29617586 152162.16 18800 0 -76498.476 0 -76498.476 -0.0039279387 152162.14 18900 0 -76498.476 0 -76498.476 0.011219341 152162.14 19000 0 -76498.476 0 -76498.476 0.062626479 152162.14 19100 0 -76498.476 0 -76498.476 0.0076919944 152162.14 19200 0 -76498.476 0 -76498.476 -0.0021746255 152162.14 19300 0 -76498.476 0 -76498.476 0.04963266 152162.14 19400 0 -76498.476 0 -76498.476 0.061052232 152162.14 19500 0 -76498.476 0 -76498.476 -0.0070520127 152162.14 19600 0 -76498.476 0 -76498.476 0.10217179 152162.13 19700 0 -76498.476 0 -76498.476 -0.0028964405 152162.14 19800 0 -76498.476 0 -76498.476 -0.0022560889 152162.14 19900 0 -76498.476 0 -76498.476 0.0025299298 152162.14 20000 0 -76498.476 0 -76498.476 0.0084328889 152162.14 20100 0 -76498.476 0 -76498.476 0.0016414567 152162.14 20200 0 -76498.476 0 -76498.476 0.028701543 152162.14 20300 0 -76498.476 0 -76498.476 -0.25596908 152162.15 20400 0 -76498.476 0 -76498.476 -0.079835135 152162.14 20500 0 -76498.476 0 -76498.476 -0.04479605 152162.14 20600 0 -76498.476 0 -76498.476 0.071336557 152162.14 20700 0 -76498.476 0 -76498.476 0.030999812 152162.14 20800 0 -76498.476 0 -76498.476 -0.072295621 152162.14 20900 0 -76498.476 0 -76498.476 -0.099992191 152162.15 21000 0 -76498.476 0 -76498.476 -0.027136464 152162.14 21100 0 -76498.476 0 -76498.476 -0.040219457 152162.14 21101 0 -76498.476 0 -76498.476 -0.040219457 152162.14 Loop time of 257.11 on 32 procs for 18023 steps with 8640 atoms 80.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.284845 -76498.4762096 -76498.4762096 Force two-norm initial, final = 336.172 0.0130393 Force max component initial, final = 318.781 0.0099233 Final line search alpha, max atom move = 9.3249e-05 9.25338e-07 Iterations, force evaluations = 18023 50341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.71 | 182.84 | 198.19 | 128.8 | 71.11 Neigh | 12.785 | 27.926 | 32.661 | 132.0 | 10.86 Comm | 16.659 | 34.035 | 79.194 | 383.1 | 13.24 Output | 0.017269 | 0.01784 | 0.019145 | 0.2 | 0.01 Modify | 0.081915 | 0.13991 | 0.21304 | 9.9 | 0.05 Other | | 12.15 | | | 4.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 15272 Dangerous builds = 12203 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21101 0 -76498.476 0 -76498.476 -0.040219457 152162.14 21200 0 -76498.476 0 -76498.476 0.0051204814 152162.14 21300 0 -76498.476 0 -76498.476 0.0009945136 152162.14 21400 0 -76498.476 0 -76498.476 0.0055058165 152162.14 21500 0 -76498.476 0 -76498.476 -0.038668696 152162.14 21600 0 -76498.476 0 -76498.476 0.006442349 152162.14 21700 0 -76498.476 0 -76498.476 -0.038825332 152162.14 21800 0 -76498.476 0 -76498.476 0.026421202 152162.14 21900 0 -76498.476 0 -76498.476 -0.02464916 152162.14 22000 0 -76498.476 0 -76498.476 0.012294057 152162.14 22100 0 -76498.476 0 -76498.476 -0.095537306 152162.15 22200 0 -76498.476 0 -76498.476 0.00043641767 152162.14 22300 0 -76498.476 0 -76498.476 0.0051538065 152162.14 22400 0 -76498.476 0 -76498.476 0.008242116 152162.14 22500 0 -76498.476 0 -76498.476 0.29109044 152162.12 22600 0 -76498.476 0 -76498.476 0.00206255 152162.14 22700 0 -76498.476 0 -76498.476 -0.00031269983 152162.14 22800 0 -76498.476 0 -76498.476 -0.001388824 152162.14 22900 0 -76498.476 0 -76498.476 -0.0070150414 152162.14 22902 0 -76498.476 0 -76498.476 0.089893923 152162.14 Loop time of 23.859 on 32 procs for 1801 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.4762096 -76498.47621 -76498.47621 Force two-norm initial, final = 0.0130383 0.0158236 Force max component initial, final = 0.0099218 0.0110428 Final line search alpha, max atom move = 5.43929e-05 6.0065e-07 Iterations, force evaluations = 1801 4960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.764 | 17.866 | 19.522 | 47.6 | 74.88 Neigh | 0.69946 | 1.5284 | 1.7876 | 30.9 | 6.41 Comm | 1.4591 | 3.2159 | 7.668 | 123.3 | 13.48 Output | 0.0017397 | 0.0017875 | 0.0019314 | 0.1 | 0.01 Modify | 0.0094006 | 0.01468 | 0.021928 | 3.3 | 0.06 Other | | 1.232 | | | 5.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 836 Dangerous builds = 539 print "GAMMA: $a $b ${ener}" GAMMA: 4 3 -76498.4762100392 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 4*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-4y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76370.665 0 -76370.665 -434.22657 100 0 -76456.927 0 -76456.927 -1654.4328 200 0 -76477.409 0 -76477.409 -2663.1134 300 0 -76492.901 0 -76492.901 -4281.1447 400 0 -76496.825 0 -76496.825 -2620.2993 500 0 -76498.075 0 -76498.075 -638.21067 600 0 -76498.144 0 -76498.144 -205.95366 700 0 -76498.153 0 -76498.153 -135.16344 800 0 -76498.177 0 -76498.177 173.26938 900 0 -76498.182 0 -76498.182 256.76615 1000 0 -76498.19 0 -76498.19 511.16453 1100 0 -76498.192 0 -76498.192 528.01552 1200 0 -76498.192 0 -76498.192 573.56297 1300 0 -76498.193 0 -76498.193 598.47414 1400 0 -76498.193 0 -76498.193 638.96743 1500 0 -76498.194 0 -76498.194 700.05754 1600 0 -76498.194 0 -76498.194 720.18461 1700 0 -76498.194 0 -76498.194 726.11387 1800 0 -76498.194 0 -76498.194 733.71688 1900 0 -76498.194 0 -76498.194 735.95582 2000 0 -76498.194 0 -76498.194 738.45664 2100 0 -76498.194 0 -76498.194 742.70508 2200 0 -76498.194 0 -76498.194 744.15815 2300 0 -76498.194 0 -76498.194 746.15432 2400 0 -76498.194 0 -76498.194 746.80957 2500 0 -76498.194 0 -76498.194 747.19972 2600 0 -76498.194 0 -76498.194 747.61156 2700 0 -76498.194 0 -76498.194 747.93605 2800 0 -76498.194 0 -76498.194 748.02465 2900 0 -76498.194 0 -76498.194 747.98308 2993 0 -76498.194 0 -76498.194 747.93696 Loop time of 44.852 on 32 procs for 2993 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76370.6647342 -76498.1937488 -76498.1937488 Force two-norm initial, final = 38.8359 9.52905e-05 Force max component initial, final = 3.71591 1.08269e-05 Final line search alpha, max atom move = 1 1.08269e-05 Iterations, force evaluations = 2993 10376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.292 | 36.883 | 40.868 | 83.4 | 82.23 Neigh | 0.0033553 | 0.0073801 | 0.0090039 | 2.2 | 0.02 Comm | 2.9566 | 6.541 | 15.719 | 177.5 | 14.58 Output | 0.0027494 | 0.0028529 | 0.003073 | 0.1 | 0.01 Modify | 0.015573 | 0.019749 | 0.023672 | 1.6 | 0.04 Other | | 1.398 | | | 3.12 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2611 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34069.7 ave 39682 max 17743 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090231 Ave neighs/atom = 126.184 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2993 0 -76498.194 0 -76498.194 747.93696 2994 0 -76498.194 0 -76498.194 747.94052 Loop time of 0.0256396 on 32 procs for 1 steps with 8640 atoms 55.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.1937488 -76498.1937488 -76498.1937488 Force two-norm initial, final = 9.52905e-05 9.14952e-05 Force max component initial, final = 1.08269e-05 1.13505e-05 Final line search alpha, max atom move = 1 1.13505e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080101 | 0.011326 | 0.012582 | 1.5 | 44.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082421 | 0.0019977 | 0.0050786 | 3.4 | 7.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 7.8902e-06 | 1.5974e-05 | 0.1 | 0.03 Other | | 0.01231 | | | 48.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2994 0 -76498.194 0 -76498.194 747.94052 152119.73 3000 0 -76498.38 0 -76498.38 152.06707 152156.85 3100 0 -76498.386 0 -76498.386 -0.45884591 152161.75 3200 0 -76498.386 0 -76498.386 -0.62167469 152161.72 3300 0 -76498.387 0 -76498.387 -0.45038038 152161.76 3400 0 -76498.387 0 -76498.387 -0.098227278 152161.78 3500 0 -76498.387 0 -76498.387 0.70299771 152161.91 3600 0 -76498.387 0 -76498.387 2.6909337 152161.71 3700 0 -76498.387 0 -76498.387 0.046376353 152161.93 3800 0 -76498.387 0 -76498.387 -1.2979751 152162.03 3900 0 -76498.387 0 -76498.387 0.61718043 152161.96 4000 0 -76498.387 0 -76498.387 -0.31140236 152161.95 4100 0 -76498.387 0 -76498.387 -0.10076702 152162.01 4200 0 -76498.387 0 -76498.387 -0.084802291 152162.01 4300 0 -76498.387 0 -76498.387 -0.024475999 152162.1 4400 0 -76498.387 0 -76498.387 -0.20388167 152162.18 4500 0 -76498.387 0 -76498.387 0.77515472 152162.17 4600 0 -76498.387 0 -76498.387 0.040346113 152162.17 4700 0 -76498.387 0 -76498.387 -0.26746204 152162.18 4800 0 -76498.387 0 -76498.387 -0.15104676 152162.18 4900 0 -76498.387 0 -76498.387 0.051843484 152162.18 5000 0 -76498.387 0 -76498.387 -1.149205 152162.25 5100 0 -76498.387 0 -76498.387 0.037272981 152162.19 5200 0 -76498.387 0 -76498.387 0.50850661 152162.18 5300 0 -76498.387 0 -76498.387 -0.036939251 152162.21 5400 0 -76498.387 0 -76498.387 -0.0068302844 152162.21 5500 0 -76498.387 0 -76498.387 -0.025721247 152162.22 5600 0 -76498.387 0 -76498.387 0.10158564 152162.22 5700 0 -76498.387 0 -76498.387 0.34335733 152162.2 5800 0 -76498.387 0 -76498.387 0.20597348 152162.21 5900 0 -76498.387 0 -76498.387 0.36991882 152162.22 6000 0 -76498.387 0 -76498.387 0.2982326 152162.23 6100 0 -76498.387 0 -76498.387 -0.37448189 152162.27 6200 0 -76498.387 0 -76498.387 -0.36474987 152162.28 6241 0 -76461.713 0 -76461.713 -333.0943 152162.24 Loop time of 56.1917 on 32 procs for 3247 steps with 8640 atoms 80.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.1937488 -76498.3871663 -76461.713154 Force two-norm initial, final = 337.988 57.3394 Force max component initial, final = 320.463 41.7764 Final line search alpha, max atom move = 1.59383e-06 6.65847e-05 Iterations, force evaluations = 3247 11068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.32 | 40.229 | 43.685 | 61.7 | 71.59 Neigh | 2.6565 | 5.8045 | 6.788 | 60.2 | 10.33 Comm | 3.6161 | 7.4623 | 17.413 | 180.6 | 13.28 Output | 0.0031364 | 0.0032084 | 0.003516 | 0.1 | 0.01 Modify | 0.015464 | 0.025327 | 0.036783 | 3.6 | 0.05 Other | | 2.667 | | | 4.75 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.8 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089978 Ave neighs/atom = 126.155 Neighbor list builds = 3174 Dangerous builds = 2442 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6241 0 -76498.387 0 -76498.387 0.35367763 152162.24 6300 0 -76498.387 0 -76498.387 -0.15499597 152162.27 6400 0 -76498.387 0 -76498.387 -0.17876141 152162.27 6500 0 -76498.387 0 -76498.387 0.16941043 152162.42 6600 0 -76498.387 0 -76498.387 -0.10975789 152162.42 6700 0 -76498.387 0 -76498.387 0.015501083 152162.42 6800 0 -76498.387 0 -76498.387 -0.2541099 152162.42 6900 0 -76498.387 0 -76498.387 0.012529484 152162.41 7000 0 -76498.387 0 -76498.387 -0.28009116 152162.42 7100 0 -76498.387 0 -76498.387 -0.58798812 152162.44 7200 0 -76498.387 0 -76498.387 -0.12852392 152162.41 7300 0 -76498.387 0 -76498.387 -2.0019269 152162.5 7400 0 -76498.387 0 -76498.387 -0.011377818 152162.39 7500 0 -76498.387 0 -76498.387 -0.080424687 152162.36 7600 0 -76498.387 0 -76498.387 0.082646521 152162.35 7700 0 -76498.387 0 -76498.387 -0.01781834 152162.36 7800 0 -76498.387 0 -76498.387 -0.061524267 152162.36 7900 0 -76498.387 0 -76498.387 -1.3084082 152162.43 8000 0 -76498.387 0 -76498.387 0.1213848 152162.35 8100 0 -76498.387 0 -76498.387 0.020602584 152162.35 8200 0 -76498.387 0 -76498.387 -0.012181217 152162.35 8300 0 -76498.387 0 -76498.387 -0.056048306 152162.36 8400 0 -76498.387 0 -76498.387 0.00097255275 152162.35 8500 0 -76498.387 0 -76498.387 -0.018337549 152162.36 8600 0 -76498.387 0 -76498.387 0.0038776695 152162.36 8700 0 -76498.387 0 -76498.387 0.0065063724 152162.36 8800 0 -76498.387 0 -76498.387 0.0032953882 152162.36 8900 0 -76498.387 0 -76498.387 0.078549179 152162.36 9000 0 -76498.387 0 -76498.387 0.029045455 152162.36 9100 0 -76498.387 0 -76498.387 -0.020745014 152162.36 9200 0 -76498.387 0 -76498.387 -0.033505151 152162.37 9300 0 -76498.387 0 -76498.387 0.3559995 152162.34 9400 0 -76498.387 0 -76498.387 -0.39900929 152162.39 9500 0 -76498.387 0 -76498.387 -0.26334292 152162.38 9600 0 -76498.387 0 -76498.387 0.1944764 152162.35 9700 0 -76498.387 0 -76498.387 -0.0023928285 152162.36 9800 0 -76498.387 0 -76498.387 0.040740194 152162.36 9900 0 -76498.387 0 -76498.387 0.027304716 152162.36 10000 0 -76498.387 0 -76498.387 -0.06205786 152162.37 10100 0 -76498.387 0 -76498.387 -0.005138702 152162.36 10200 0 -76498.387 0 -76498.387 -0.0056934694 152162.36 10300 0 -76498.387 0 -76498.387 -0.08121501 152162.37 10400 0 -76498.387 0 -76498.387 0.012461248 152162.36 10500 0 -76498.387 0 -76498.387 0.0016197901 152162.36 10600 0 -76498.387 0 -76498.387 -0.037800439 152162.37 10700 0 -76498.387 0 -76498.387 -0.00093406303 152162.36 10800 0 -76498.387 0 -76498.387 0.00019543278 152162.36 10900 0 -76498.387 0 -76498.387 -0.001513307 152162.36 11000 0 -76498.387 0 -76498.387 -5.5011292e-05 152162.36 11100 0 -76498.387 0 -76498.387 0.11787456 152162.36 11200 0 -76498.387 0 -76498.387 0.067003714 152162.36 11300 0 -76498.387 0 -76498.387 -0.0054818243 152162.37 11400 0 -76498.387 0 -76498.387 -0.20689222 152162.38 11500 0 -76498.387 0 -76498.387 0.0072067248 152162.37 11600 0 -76498.387 0 -76498.387 -0.0017390269 152162.37 11700 0 -76498.387 0 -76498.387 0.0022868353 152162.37 11800 0 -76498.387 0 -76498.387 -0.0049033321 152162.37 11900 0 -76498.387 0 -76498.387 0.0034206698 152162.37 12000 0 -76498.387 0 -76498.387 0.029066586 152162.37 12100 0 -76498.387 0 -76498.387 -0.17208376 152162.38 12200 0 -76498.387 0 -76498.387 0.03889592 152162.37 12300 0 -76498.387 0 -76498.387 0.044681458 152162.37 12400 0 -76498.387 0 -76498.387 0.02731071 152162.37 12500 0 -76498.387 0 -76498.387 0.00018458408 152162.37 12600 0 -76498.387 0 -76498.387 -0.0038770166 152162.37 12700 0 -76498.387 0 -76498.387 -0.025509883 152162.37 12800 0 -76498.387 0 -76498.387 -0.00051629794 152162.37 12900 0 -76498.387 0 -76498.387 -0.0048369057 152162.37 13000 0 -76498.387 0 -76498.387 -0.37167998 152162.39 13100 0 -76498.387 0 -76498.387 0.076940989 152162.37 13200 0 -76498.387 0 -76498.387 -0.011012326 152162.37 13300 0 -76498.387 0 -76498.387 -0.003578677 152162.37 13400 0 -76498.387 0 -76498.387 0.075013088 152162.36 13500 0 -76498.387 0 -76498.387 -0.03094081 152162.37 13600 0 -76498.387 0 -76498.387 0.023357072 152162.37 13700 0 -76498.387 0 -76498.387 0.017294445 152162.37 13800 0 -76498.387 0 -76498.387 0.0027403656 152162.37 13900 0 -76498.387 0 -76498.387 0.0062183709 152162.37 14000 0 -76498.387 0 -76498.387 -0.0014543831 152162.37 14100 0 -76498.387 0 -76498.387 -0.010296196 152162.37 14200 0 -76498.387 0 -76498.387 -0.017077824 152162.37 14300 0 -76498.387 0 -76498.387 0.012958035 152162.37 14400 0 -76498.387 0 -76498.387 -0.12943257 152162.38 14500 0 -76498.387 0 -76498.387 0.017816055 152162.37 14600 0 -76498.387 0 -76498.387 -0.00042813829 152162.37 14700 0 -76498.387 0 -76498.387 0.0013177687 152162.37 14800 0 -76498.387 0 -76498.387 0.2866499 152162.35 14900 0 -76498.387 0 -76498.387 -0.0086285912 152162.37 15000 0 -76498.387 0 -76498.387 -0.093920649 152162.37 15100 0 -76498.387 0 -76498.387 0.044904711 152162.37 15200 0 -76498.387 0 -76498.387 2.4444721e-05 152162.37 15300 0 -76498.387 0 -76498.387 0.027370802 152162.37 15400 0 -76498.387 0 -76498.387 0.073257186 152162.36 15500 0 -76498.387 0 -76498.387 0.011088494 152162.37 15600 0 -76498.387 0 -76498.387 0.41640597 152162.35 15700 0 -76498.387 0 -76498.387 0.018146913 152162.37 15800 0 -76498.387 0 -76498.387 0.16121726 152162.36 15900 0 -76498.387 0 -76498.387 -0.0062826561 152162.37 16000 0 -76498.387 0 -76498.387 0.028007655 152162.37 16100 0 -76498.387 0 -76498.387 0.00096093671 152162.37 16200 0 -76498.387 0 -76498.387 -0.0081644468 152162.37 16300 0 -76498.387 0 -76498.387 -0.00086251185 152162.37 16400 0 -76498.387 0 -76498.387 0.025033826 152162.37 16500 0 -76498.387 0 -76498.387 0.0020434294 152162.37 16600 0 -76498.387 0 -76498.387 -0.011674603 152162.37 16700 0 -76498.387 0 -76498.387 0.0086482856 152162.37 16800 0 -76498.387 0 -76498.387 -0.01775813 152162.37 16900 0 -76498.387 0 -76498.387 -0.029404618 152162.37 17000 0 -76498.387 0 -76498.387 0.075069627 152162.36 17100 0 -76498.387 0 -76498.387 0.029306431 152162.37 17200 0 -76498.387 0 -76498.387 0.036659544 152162.37 17300 0 -76498.387 0 -76498.387 -0.010540631 152162.37 17400 0 -76498.387 0 -76498.387 -0.00080325179 152162.37 17500 0 -76498.387 0 -76498.387 -0.00028381745 152162.37 17600 0 -76498.387 0 -76498.387 0.013499519 152162.37 17700 0 -76498.387 0 -76498.387 0.0043437063 152162.37 17800 0 -76498.387 0 -76498.387 -0.041525672 152162.37 17900 0 -76498.387 0 -76498.387 -0.092461399 152162.37 18000 0 -76498.387 0 -76498.387 0.011892902 152162.37 18100 0 -76498.387 0 -76498.387 -0.0069840499 152162.37 18200 0 -76498.387 0 -76498.387 0.0015361815 152162.37 18300 0 -76498.387 0 -76498.387 -0.0030123654 152162.37 18400 0 -76498.387 0 -76498.387 -0.37250772 152162.39 18500 0 -76498.387 0 -76498.387 0.061422216 152162.36 18600 0 -76498.387 0 -76498.387 0.049965574 152162.37 18700 0 -76498.387 0 -76498.387 -0.00100933 152162.37 18800 0 -76498.387 0 -76498.387 -0.0096126806 152162.37 18900 0 -76498.387 0 -76498.387 -0.06173211 152162.37 19000 0 -76498.387 0 -76498.387 -0.0071665105 152162.37 19100 0 -76498.387 0 -76498.387 0.002781003 152162.37 19200 0 -76498.387 0 -76498.387 -0.030659915 152162.37 19300 0 -76498.387 0 -76498.387 0.044979446 152162.37 19400 0 -76498.387 0 -76498.387 0.13810531 152162.36 19500 0 -76498.387 0 -76498.387 0.0037391887 152162.37 19600 0 -76498.387 0 -76498.387 -0.035592539 152162.37 19700 0 -76498.387 0 -76498.387 -0.018638979 152162.37 19800 0 -76498.387 0 -76498.387 -0.012656096 152162.37 19900 0 -76498.387 0 -76498.387 -0.0032411841 152162.37 20000 0 -76498.387 0 -76498.387 0.0083548571 152162.37 20100 0 -76498.387 0 -76498.387 -0.074868 152162.37 20200 0 -76498.387 0 -76498.387 0.0017265412 152162.37 20300 0 -76498.387 0 -76498.387 -0.058927397 152162.37 20400 0 -76498.387 0 -76498.387 0.0080069961 152162.37 20500 0 -76498.387 0 -76498.387 -0.0019435448 152162.37 20600 0 -76498.387 0 -76498.387 0.034890181 152162.37 20700 0 -76498.387 0 -76498.387 0.2454676 152162.35 20800 0 -76498.387 0 -76498.387 -0.043957028 152162.37 20900 0 -76498.387 0 -76498.387 4.7769445e-05 152162.37 21000 0 -76498.387 0 -76498.387 0.0028068535 152162.37 21100 0 -76498.387 0 -76498.387 -0.00055454317 152162.37 21200 0 -76498.387 0 -76498.387 0.0014326477 152162.37 21300 0 -76498.387 0 -76498.387 0.10530959 152162.36 21400 0 -76498.387 0 -76498.387 -0.00029105607 152162.37 21500 0 -76498.387 0 -76498.387 -0.00021702409 152162.37 21600 0 -76498.387 0 -76498.387 -0.0082790079 152162.37 21700 0 -76498.387 0 -76498.387 -0.0037933655 152162.37 21800 0 -76498.387 0 -76498.387 0.033517486 152162.37 21900 0 -76498.387 0 -76498.387 0.055698593 152162.36 22000 0 -76498.387 0 -76498.387 -0.0089972939 152162.37 22100 0 -76498.387 0 -76498.387 -4.9770991e-05 152162.37 22200 0 -76498.387 0 -76498.387 -0.019742378 152162.37 22300 0 -76498.387 0 -76498.387 -0.034933093 152162.37 22400 0 -76498.387 0 -76498.387 -0.037012411 152162.37 22500 0 -76498.387 0 -76498.387 -0.030357371 152162.37 22600 0 -76498.387 0 -76498.387 -0.011503498 152162.37 22700 0 -76498.387 0 -76498.387 -0.01324175 152162.37 22800 0 -76498.387 0 -76498.387 0.16457649 152162.36 22900 0 -76498.387 0 -76498.387 0.056884103 152162.36 23000 0 -76498.387 0 -76498.387 -0.027770496 152162.37 23100 0 -76498.387 0 -76498.387 -0.0064825426 152162.37 23200 0 -76498.387 0 -76498.387 -0.0027821381 152162.37 23300 0 -76498.387 0 -76498.387 0.043463739 152162.36 23400 0 -76498.387 0 -76498.387 -0.041953092 152162.37 23500 0 -76498.387 0 -76498.387 0.0021257535 152162.37 23600 0 -76498.387 0 -76498.387 -0.015766059 152162.37 23700 0 -76498.387 0 -76498.387 0.0095984055 152162.37 23800 0 -76498.387 0 -76498.387 0.090850098 152162.36 23900 0 -76498.387 0 -76498.387 0.052896003 152162.36 24000 0 -76498.387 0 -76498.387 0.063330801 152162.36 24100 0 -76498.387 0 -76498.387 -0.18278999 152162.38 24200 0 -76498.387 0 -76498.387 -0.25039359 152162.38 24300 0 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152162.37 31600 0 -76498.387 0 -76498.387 -0.00070098593 152162.37 31700 0 -76498.387 0 -76498.387 -0.0012051748 152162.37 31800 0 -76498.387 0 -76498.387 0.0088327883 152162.37 31900 0 -76498.387 0 -76498.387 0.010643242 152162.37 32000 0 -76498.387 0 -76498.387 0.030807646 152162.36 32100 0 -76498.387 0 -76498.387 0.000412337 152162.37 32200 0 -76498.387 0 -76498.387 0.025487398 152162.37 32300 0 -76498.387 0 -76498.387 -0.061588449 152162.37 32400 0 -76498.387 0 -76498.387 -0.0026370625 152162.37 32500 0 -76498.387 0 -76498.387 -0.0042930829 152162.37 32600 0 -76498.387 0 -76498.387 0.035842294 152162.36 32700 0 -76498.387 0 -76498.387 -0.0012029354 152162.37 32800 0 -76498.387 0 -76498.387 0.0033289237 152162.37 32900 0 -76498.387 0 -76498.387 0.0012136259 152162.37 33000 0 -76498.387 0 -76498.387 0.0085561616 152162.37 33100 0 -76498.387 0 -76498.387 0.075114103 152162.36 33200 0 -76498.387 0 -76498.387 -0.0039875255 152162.37 33300 0 -76498.387 0 -76498.387 0.0040035149 152162.37 33390 0 -76498.387 0 -76498.387 -1.6299694e-05 152162.37 Loop time of 334.826 on 32 procs for 27149 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.3871663 -76498.3873177 -76498.3873177 Force two-norm initial, final = 0.0666646 8.34782e-05 Force max component initial, final = 0.0588448 2.51133e-05 Final line search alpha, max atom move = 1 2.51133e-05 Iterations, force evaluations = 27149 68841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.71 | 248.11 | 270.94 | 173.5 | 74.10 Neigh | 11.03 | 24.099 | 28.179 | 122.6 | 7.20 Comm | 21.672 | 45.615 | 107.02 | 452.9 | 13.62 Output | 0.032697 | 0.034051 | 0.036321 | 0.4 | 0.01 Modify | 0.10601 | 0.1953 | 0.30458 | 13.9 | 0.06 Other | | 16.78 | | | 5.01 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 17900 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 13174 Dangerous builds = 8595 print "GAMMA: $a $b ${ener}" GAMMA: 4 4 -76498.3873177287 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 5*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-5y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.389 0 -76371.389 -553.36096 100 0 -76452.957 0 -76452.957 -1343.4638 200 0 -76475.782 0 -76475.782 -2746.1086 300 0 -76492.622 0 -76492.622 -4154.6407 400 0 -76496.141 0 -76496.141 -2955.6467 500 0 -76497.957 0 -76497.957 -447.79059 600 0 -76498.032 0 -76498.032 33.268725 700 0 -76498.047 0 -76498.047 193.35791 800 0 -76498.053 0 -76498.053 276.9539 900 0 -76498.055 0 -76498.055 318.98287 1000 0 -76498.058 0 -76498.058 380.56659 1100 0 -76498.059 0 -76498.059 391.50533 1200 0 -76498.061 0 -76498.061 468.27692 1300 0 -76498.064 0 -76498.064 555.67888 1400 0 -76498.065 0 -76498.065 649.64014 1500 0 -76498.066 0 -76498.066 692.72453 1600 0 -76498.066 0 -76498.066 699.21917 1700 0 -76498.066 0 -76498.066 712.02049 1800 0 -76498.066 0 -76498.066 716.66284 1900 0 -76498.066 0 -76498.066 722.80147 2000 0 -76498.066 0 -76498.066 729.21786 2100 0 -76498.066 0 -76498.066 734.55216 2200 0 -76498.066 0 -76498.066 738.55854 2300 0 -76498.066 0 -76498.066 744.05542 2400 0 -76498.066 0 -76498.066 745.15554 2500 0 -76498.066 0 -76498.066 746.16153 2600 0 -76498.066 0 -76498.066 747.99661 2700 0 -76498.066 0 -76498.066 749.06722 2800 0 -76498.066 0 -76498.066 749.43789 2900 0 -76498.066 0 -76498.066 749.81241 3000 0 -76498.066 0 -76498.066 750.70358 3100 0 -76498.066 0 -76498.066 750.93617 3200 0 -76498.066 0 -76498.066 751.03589 3300 0 -76498.066 0 -76498.066 751.12455 3400 0 -76498.066 0 -76498.066 751.18905 3500 0 -76498.066 0 -76498.066 751.23949 3600 0 -76498.066 0 -76498.066 751.26302 3700 0 -76498.066 0 -76498.066 751.29547 3800 0 -76498.066 0 -76498.066 751.32556 3900 0 -76498.066 0 -76498.066 751.32758 3944 0 -76498.066 0 -76498.066 751.32431 Loop time of 57.8603 on 32 procs for 3944 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.3894887 -76498.0658078 -76498.0658078 Force two-norm initial, final = 39.1297 9.35642e-05 Force max component initial, final = 3.71591 2.28428e-05 Final line search alpha, max atom move = 1 2.28428e-05 Iterations, force evaluations = 3944 13310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.06 | 47.517 | 52.732 | 95.2 | 82.12 Neigh | 0.0032921 | 0.0073538 | 0.0089202 | 2.2 | 0.01 Comm | 3.8424 | 8.4456 | 19.844 | 200.8 | 14.60 Output | 0.0037203 | 0.0038219 | 0.0041132 | 0.1 | 0.01 Modify | 0.020088 | 0.025861 | 0.031651 | 2.0 | 0.04 Other | | 1.86 | | | 3.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2611 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34068.7 ave 39712 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090198 Ave neighs/atom = 126.18 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3944 0 -76498.066 0 -76498.066 751.32431 3945 0 -76498.066 0 -76498.066 751.32351 Loop time of 0.0256637 on 32 procs for 1 steps with 8640 atoms 54.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0658078 -76498.0658078 -76498.0658078 Force two-norm initial, final = 9.35642e-05 8.46727e-05 Force max component initial, final = 2.28428e-05 2.5126e-05 Final line search alpha, max atom move = 1 2.5126e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008034 | 0.01133 | 0.012581 | 1.5 | 44.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086999 | 0.0019981 | 0.0050178 | 3.4 | 7.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 7.6815e-06 | 1.2875e-05 | 0.1 | 0.03 Other | | 0.01233 | | | 48.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2588.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3945 0 -76498.066 0 -76498.066 751.32351 152119.73 4000 0 -76498.26 0 -76498.26 -2.4078783 152162.05 4100 0 -76498.26 0 -76498.26 -0.94638668 152161.92 4200 0 -76498.26 0 -76498.26 -0.184691 152161.87 4300 0 -76498.26 0 -76498.26 2.0048588 152161.8 4400 0 -76498.261 0 -76498.261 -0.92426101 152161.94 4500 0 -76498.261 0 -76498.261 -0.055710868 152161.97 4600 0 -76498.261 0 -76498.261 0.65921063 152161.91 4700 0 -76498.261 0 -76498.261 3.7983555 152161.79 4800 0 -76498.261 0 -76498.261 0.072718405 152162 4900 0 -76498.261 0 -76498.261 -0.28619382 152161.98 5000 0 -76498.261 0 -76498.261 3.2371247 152161.84 5100 0 -76498.261 0 -76498.261 0.19188378 152162.21 5200 0 -76498.261 0 -76498.261 3.5986506 152162.09 5300 0 -76498.261 0 -76498.261 0.094221866 152162.27 5400 0 -76498.261 0 -76498.261 -0.17069214 152162.28 5500 0 -76498.261 0 -76498.261 0.16902988 152162.27 5600 0 -76498.261 0 -76498.261 -0.69444076 152162.33 5700 0 -76498.261 0 -76498.261 -0.004735152 152162.29 5800 0 -76498.261 0 -76498.261 0.11396657 152162.36 5900 0 -76498.261 0 -76498.261 -0.76453921 152162.41 6000 0 -76498.261 0 -76498.261 0.34449163 152162.37 6100 0 -76498.261 0 -76498.261 -0.86291017 152162.45 6200 0 -76498.261 0 -76498.261 0.04696205 152162.4 6300 0 -76498.261 0 -76498.261 -0.0052009262 152162.43 6400 0 -76498.261 0 -76498.261 -0.25352478 152162.44 6500 0 -76498.261 0 -76498.261 0.0051941676 152162.43 6600 0 -76498.261 0 -76498.261 -0.082569164 152162.44 6700 0 -76498.261 0 -76498.261 -0.076382319 152162.44 6800 0 -76498.261 0 -76498.261 -0.95663506 152162.49 6900 0 -76498.261 0 -76498.261 -0.56106064 152162.48 7000 0 -76498.261 0 -76498.261 -0.16358429 152162.46 7100 0 -76498.261 0 -76498.261 -0.45013047 152162.48 7200 0 -76498.261 0 -76498.261 -0.32454349 152162.48 7300 0 -76498.261 0 -76498.261 -0.092702572 152162.47 7400 0 -76498.261 0 -76498.261 -0.54803296 152162.5 7500 0 -76498.261 0 -76498.261 -0.14761777 152162.49 7600 0 -76498.261 0 -76498.261 -0.13047738 152162.49 7700 0 -76498.261 0 -76498.261 -0.30108543 152162.5 7800 0 -76498.261 0 -76498.261 -0.13398368 152162.49 7900 0 -76498.261 0 -76498.261 -0.079224212 152162.49 8000 0 -76498.261 0 -76498.261 -0.71478495 152162.52 8100 0 -76498.261 0 -76498.261 -0.63818397 152162.52 8200 0 -76498.261 0 -76498.261 -0.12390107 152162.5 8300 0 -76498.261 0 -76498.261 -0.35132078 152162.51 8400 0 -76498.261 0 -76498.261 -0.38592647 152162.52 8500 0 -76498.261 0 -76498.261 -0.19180068 152162.51 8600 0 -76498.261 0 -76498.261 -0.37094281 152162.52 8700 0 -76498.261 0 -76498.261 -0.2274467 152162.51 8800 0 -76498.261 0 -76498.261 -0.77412094 152162.54 8900 0 -76498.261 0 -76498.261 -0.090629581 152162.51 9000 0 -76498.261 0 -76498.261 -0.15374812 152162.51 9100 0 -76498.261 0 -76498.261 -0.50369898 152162.53 9200 0 -76498.261 0 -76498.261 -0.10738244 152162.51 9300 0 -76498.261 0 -76498.261 -0.15179267 152162.51 9400 0 -76498.261 0 -76498.261 -0.17346568 152162.52 9500 0 -76498.261 0 -76498.261 -0.37453843 152162.53 9600 0 -76498.261 0 -76498.261 -0.25130141 152162.52 9700 0 -76498.261 0 -76498.261 -0.019990385 152162.51 9800 0 -76498.261 0 -76498.261 0.0059840084 152162.51 9900 0 -76498.261 0 -76498.261 -0.047729486 152162.52 10000 0 -76498.261 0 -76498.261 -0.48455728 152162.54 10100 0 -76498.261 0 -76498.261 -0.29506057 152162.53 10200 0 -76498.261 0 -76498.261 -1.129646 152162.58 10300 0 -76498.261 0 -76498.261 -0.058360948 152162.53 10400 0 -76498.261 0 -76498.261 -0.063251441 152162.53 10500 0 -76498.261 0 -76498.261 -0.1290261 152162.54 10600 0 -76498.261 0 -76498.261 -0.11417195 152162.54 10700 0 -76498.261 0 -76498.261 -0.12664475 152162.54 10800 0 -76498.261 0 -76498.261 -0.17241891 152162.54 10900 0 -76498.261 0 -76498.261 -0.21080781 152162.54 11000 0 -76498.261 0 -76498.261 -0.38206495 152162.55 11100 0 -76498.261 0 -76498.261 -0.068244505 152162.54 11200 0 -76498.261 0 -76498.261 -0.11390204 152162.54 11300 0 -76498.261 0 -76498.261 -0.044328266 152162.54 11400 0 -76498.261 0 -76498.261 1.1622493 152162.47 11500 0 -76498.261 0 -76498.261 0.072645356 152162.54 11600 0 -76498.261 0 -76498.261 0.020684778 152162.54 11700 0 -76498.261 0 -76498.261 0.078585249 152162.54 11800 0 -76498.261 0 -76498.261 0.041707952 152162.54 11900 0 -76498.261 0 -76498.261 0.085243879 152162.54 12000 0 -76498.261 0 -76498.261 0.14737322 152162.53 12100 0 -76498.261 0 -76498.261 0.081090767 152162.54 12200 0 -76498.261 0 -76498.261 0.051809589 152162.54 12300 0 -76498.261 0 -76498.261 0.25644636 152162.53 12400 0 -76498.261 0 -76498.261 0.067224082 152162.54 12500 0 -76498.261 0 -76498.261 -0.0036074521 152162.54 12600 0 -76498.261 0 -76498.261 -0.011414769 152162.55 12700 0 -76498.261 0 -76498.261 0.015420092 152162.54 12800 0 -76498.261 0 -76498.261 0.047312302 152162.54 12900 0 -76498.261 0 -76498.261 0.15966002 152162.54 13000 0 -76498.261 0 -76498.261 0.25470624 152162.52 13100 0 -76498.261 0 -76498.261 0.40757029 152162.53 13200 0 -76498.261 0 -76498.261 -0.0094076855 152162.55 13300 0 -76498.261 0 -76498.261 0.060211755 152162.55 13400 0 -76498.261 0 -76498.261 0.14905576 152162.54 13500 0 -76498.261 0 -76498.261 0.042273628 152162.55 13600 0 -76498.261 0 -76498.261 0.012676266 152162.55 13700 0 -76498.261 0 -76498.261 0.023198277 152162.55 13800 0 -76498.261 0 -76498.261 0.012788464 152162.55 13900 0 -76498.261 0 -76498.261 0.25745487 152162.53 14000 0 -76498.261 0 -76498.261 0.36567434 152162.53 14100 0 -76498.261 0 -76498.261 0.031075542 152162.55 14200 0 -76498.261 0 -76498.261 -0.49872738 152162.58 14300 0 -76498.261 0 -76498.261 0.26372738 152162.54 14400 0 -76498.261 0 -76498.261 -0.04422137 152162.56 14500 0 -76498.261 0 -76498.261 0.082385183 152162.55 14600 0 -76498.261 0 -76498.261 -0.0061498736 152162.56 14700 0 -76498.261 0 -76498.261 -0.12518525 152162.56 14800 0 -76498.261 0 -76498.261 -0.0050855693 152162.56 14900 0 -76498.261 0 -76498.261 0.12994985 152162.55 15000 0 -76498.261 0 -76498.261 -1.4003444 152162.64 15100 0 -76498.261 0 -76498.261 -0.28281471 152162.58 15200 0 -76498.261 0 -76498.261 0.25503904 152162.55 15300 0 -76498.261 0 -76498.261 -0.76383429 152162.61 15400 0 -76498.261 0 -76498.261 0.014797001 152162.56 15500 0 -76498.261 0 -76498.261 -0.41565775 152162.59 15600 0 -76498.261 0 -76498.261 0.048976853 152162.56 15669 0 -76498.261 0 -76498.261 -0.67517948 152162.6 Loop time of 173.685 on 32 procs for 11724 steps with 8640 atoms 81.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.0658078 -76498.261323 -76498.261323 Force two-norm initial, final = 339.613 0.11156 Force max component initial, final = 321.989 0.0718599 Final line search alpha, max atom move = 5.72706e-06 4.11546e-07 Iterations, force evaluations = 11724 30258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.89 | 112.68 | 120.23 | 66.0 | 64.88 Neigh | 14.106 | 31.312 | 36.653 | 140.0 | 18.03 Comm | 11.494 | 22.074 | 48.791 | 287.3 | 12.71 Output | 0.011417 | 0.011613 | 0.01243 | 0.2 | 0.01 Modify | 0.053758 | 0.077604 | 0.11193 | 6.0 | 0.04 Other | | 7.531 | | | 4.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 17148 Dangerous builds = 15846 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15669 0 -76498.261 0 -76498.261 -0.67517948 152162.6 15700 0 -76498.261 0 -76498.261 0.10588016 152162.56 15800 0 -76498.261 0 -76498.261 -0.04154379 152162.57 15900 0 -76498.261 0 -76498.261 0.12577744 152162.56 16000 0 -76498.261 0 -76498.261 0.10567428 152162.56 16100 0 -76498.261 0 -76498.261 0.00068335764 152162.57 16200 0 -76498.261 0 -76498.261 0.047479359 152162.57 16300 0 -76498.261 0 -76498.261 0.011115211 152162.57 16400 0 -76498.261 0 -76498.261 -0.16352354 152162.58 16500 0 -76498.261 0 -76498.261 -0.0059991206 152162.57 16600 0 -76498.261 0 -76498.261 -0.039364338 152162.57 16700 0 -76498.261 0 -76498.261 0.14743683 152162.56 16800 0 -76498.261 0 -76498.261 0.03521027 152162.57 16900 0 -76498.261 0 -76498.261 -0.22139089 152162.58 17000 0 -76498.261 0 -76498.261 0.12394633 152162.56 17100 0 -76498.261 0 -76498.261 -0.27935909 152162.59 17200 0 -76498.261 0 -76498.261 -0.0041620176 152162.57 17300 0 -76498.261 0 -76498.261 -0.3935182 152162.59 17400 0 -76498.261 0 -76498.261 -0.00048880819 152162.57 17500 0 -76498.261 0 -76498.261 -0.0080571607 152162.57 17600 0 -76498.261 0 -76498.261 0.0064715554 152162.57 17700 0 -76498.261 0 -76498.261 0.10272822 152162.57 17800 0 -76498.261 0 -76498.261 -0.0055644338 152162.57 17900 0 -76498.261 0 -76498.261 -0.22607277 152162.58 18000 0 -76498.261 0 -76498.261 -0.012884403 152162.57 18100 0 -76498.261 0 -76498.261 0.0049770077 152162.57 18200 0 -76498.261 0 -76498.261 -0.27240298 152162.59 18300 0 -76498.261 0 -76498.261 -0.0035544219 152162.57 18400 0 -76498.261 0 -76498.261 0.034681513 152162.57 18500 0 -76498.261 0 -76498.261 -0.0023464179 152162.57 18600 0 -76498.261 0 -76498.261 0.0004190289 152162.58 18700 0 -76498.261 0 -76498.261 0.10352752 152162.57 18800 0 -76498.261 0 -76498.261 0.015578431 152162.58 18900 0 -76498.261 0 -76498.261 0.010956213 152162.58 19000 0 -76498.261 0 -76498.261 0.04960344 152162.57 19100 0 -76498.261 0 -76498.261 -0.19555373 152162.59 19200 0 -76498.261 0 -76498.261 -0.036262064 152162.58 19300 0 -76498.261 0 -76498.261 -0.010745217 152162.58 19400 0 -76498.261 0 -76498.261 -0.00077767268 152162.58 19500 0 -76498.261 0 -76498.261 0.009687563 152162.58 19600 0 -76498.261 0 -76498.261 -0.0039340158 152162.58 19700 0 -76498.261 0 -76498.261 0.042867976 152162.58 19800 0 -76498.261 0 -76498.261 -0.026526245 152162.58 19900 0 -76498.261 0 -76498.261 0.015949872 152162.58 20000 0 -76498.261 0 -76498.261 -0.29371329 152162.59 20100 0 -76498.261 0 -76498.261 0.23877654 152162.57 20200 0 -76498.261 0 -76498.261 -0.0041453747 152162.58 20300 0 -76498.261 0 -76498.261 0.011767097 152162.58 20400 0 -76498.261 0 -76498.261 0.33725307 152162.56 20500 0 -76498.261 0 -76498.261 -0.14064936 152162.59 20600 0 -76498.261 0 -76498.261 -0.070638829 152162.58 20700 0 -76498.261 0 -76498.261 0.062249328 152162.58 20800 0 -76498.261 0 -76498.261 -0.019510251 152162.58 20900 0 -76498.261 0 -76498.261 0.09203542 152162.57 21000 0 -76498.261 0 -76498.261 0.15321192 152162.57 21100 0 -76498.261 0 -76498.261 0.0028543248 152162.58 21200 0 -76498.261 0 -76498.261 -0.0033022409 152162.58 21300 0 -76498.261 0 -76498.261 0.051034631 152162.58 21400 0 -76498.261 0 -76498.261 -0.0042269442 152162.58 21500 0 -76498.261 0 -76498.261 -0.011164186 152162.58 21600 0 -76498.261 0 -76498.261 -0.055004962 152162.58 21700 0 -76498.261 0 -76498.261 -0.0699914 152162.58 21800 0 -76498.261 0 -76498.261 -0.0017677821 152162.58 21900 0 -76498.261 0 -76498.261 0.0011851098 152162.58 22000 0 -76498.261 0 -76498.261 -0.24002384 152162.59 22100 0 -76498.261 0 -76498.261 0.064749267 152162.58 22200 0 -76498.261 0 -76498.261 0.0039259629 152162.58 22300 0 -76498.261 0 -76498.261 -0.0055163915 152162.58 22400 0 -76498.261 0 -76498.261 -0.06796758 152162.58 22500 0 -76498.261 0 -76498.261 -0.026699386 152162.58 22600 0 -76498.261 0 -76498.261 0.0028108761 152162.58 22700 0 -76498.261 0 -76498.261 0.00077753758 152162.58 22800 0 -76498.261 0 -76498.261 -0.0031447751 152162.58 22900 0 -76498.261 0 -76498.261 -0.0024427568 152162.58 23000 0 -76498.261 0 -76498.261 0.0018803237 152162.58 23100 0 -76498.261 0 -76498.261 0.0038164789 152162.58 23200 0 -76498.261 0 -76498.261 0.0011489559 152162.58 23300 0 -76498.261 0 -76498.261 -0.098110146 152162.58 23400 0 -76498.261 0 -76498.261 -0.0010625049 152162.58 23500 0 -76498.261 0 -76498.261 -0.0010449163 152162.58 23600 0 -76498.261 0 -76498.261 -0.051800819 152162.59 23700 0 -76498.261 0 -76498.261 -0.057280117 152162.59 23800 0 -76498.261 0 -76498.261 -0.16819569 152162.59 23900 0 -76498.261 0 -76498.261 0.0020311787 152162.58 24000 0 -76498.261 0 -76498.261 -0.16476046 152162.59 24100 0 -76498.261 0 -76498.261 -0.0015937567 152162.58 24200 0 -76498.261 0 -76498.261 -0.018541507 152162.58 24300 0 -76498.261 0 -76498.261 -0.04211594 152162.59 24328 0 -76498.261 0 -76498.261 -0.10028676 152162.59 Loop time of 117.105 on 32 procs for 8659 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.261323 -76498.2613524 -76498.2613524 Force two-norm initial, final = 0.111582 0.0184402 Force max component initial, final = 0.0719331 0.0136242 Final line search alpha, max atom move = 4.64023e-05 6.32193e-07 Iterations, force evaluations = 8659 23920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.847 | 86.453 | 94.438 | 101.5 | 73.83 Neigh | 3.9056 | 8.6697 | 10.14 | 73.7 | 7.40 Comm | 7.5292 | 15.975 | 36.81 | 264.5 | 13.64 Output | 0.0084128 | 0.008622 | 0.0092986 | 0.2 | 0.01 Modify | 0.040815 | 0.072145 | 0.11449 | 8.1 | 0.06 Other | | 5.926 | | | 5.06 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2590.38 ave 2940 max 1583 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39750 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 4746 Dangerous builds = 3203 print "GAMMA: $a $b ${ener}" GAMMA: 4 5 -76498.2613524387 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 6*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-6y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.067 0 -76372.067 -577.9948 100 0 -76459.113 0 -76459.113 -2770.9543 200 0 -76488.444 0 -76488.444 -4707.882 300 0 -76492.443 0 -76492.443 -3941.5018 400 0 -76494.33 0 -76494.33 -2608.7011 500 0 -76496.27 0 -76496.27 556.03608 600 0 -76496.348 0 -76496.348 926.27311 700 0 -76496.362 0 -76496.362 892.36648 800 0 -76496.363 0 -76496.363 885.6124 900 0 -76496.364 0 -76496.364 874.79169 1000 0 -76496.364 0 -76496.364 872.5608 1100 0 -76496.365 0 -76496.365 866.23461 1200 0 -76496.365 0 -76496.365 847.96813 1300 0 -76496.365 0 -76496.365 847.96731 1400 0 -76496.365 0 -76496.365 847.36339 1500 0 -76496.365 0 -76496.365 847.01565 1600 0 -76496.365 0 -76496.365 846.71649 1700 0 -76496.365 0 -76496.365 846.48713 1800 0 -76496.365 0 -76496.365 846.36753 1900 0 -76496.365 0 -76496.365 845.72551 2000 0 -76496.365 0 -76496.365 845.66818 2100 0 -76496.365 0 -76496.365 845.65592 2200 0 -76496.365 0 -76496.365 845.53403 2300 0 -76496.365 0 -76496.365 845.51985 2400 0 -76496.365 0 -76496.365 845.52419 2500 0 -76496.365 0 -76496.365 845.51782 2600 0 -76496.365 0 -76496.365 845.50901 2700 0 -76496.365 0 -76496.365 845.50089 2800 0 -76496.365 0 -76496.365 845.49602 2900 0 -76496.365 0 -76496.365 845.48412 3000 0 -76496.365 0 -76496.365 845.48186 3100 0 -76496.365 0 -76496.365 845.45514 3200 0 -76496.365 0 -76496.365 845.45822 3300 0 -76496.365 0 -76496.365 845.4444 3400 0 -76496.365 0 -76496.365 845.44841 3500 0 -76496.365 0 -76496.365 845.44713 3538 0 -76496.365 0 -76496.365 845.44784 Loop time of 45.6844 on 32 procs for 3538 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.0671314 -76496.3653895 -76496.3653895 Force two-norm initial, final = 39.3336 9.79031e-05 Force max component initial, final = 3.71591 2.02064e-05 Final line search alpha, max atom move = 1 2.02064e-05 Iterations, force evaluations = 3538 10608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.121 | 37.634 | 41.789 | 84.6 | 82.38 Neigh | 0.0032883 | 0.0073236 | 0.008884 | 2.1 | 0.02 Comm | 2.9542 | 6.5621 | 15.69 | 183.1 | 14.36 Output | 0.0033917 | 0.0034761 | 0.0039172 | 0.2 | 0.01 Modify | 0.015889 | 0.0207 | 0.024788 | 1.8 | 0.05 Other | | 1.457 | | | 3.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2539.75 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34076.5 ave 39731 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090449 Ave neighs/atom = 126.209 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3538 0 -76496.365 0 -76496.365 845.44784 3539 0 -76496.365 0 -76496.365 845.44607 Loop time of 0.0253389 on 32 procs for 1 steps with 8640 atoms 53.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.3653895 -76496.3653895 -76496.3653895 Force two-norm initial, final = 9.79031e-05 9.91735e-05 Force max component initial, final = 2.02064e-05 3.09149e-05 Final line search alpha, max atom move = 1 3.09149e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079889 | 0.011266 | 0.012464 | 1.5 | 44.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083899 | 0.0019413 | 0.005007 | 3.4 | 7.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.3404e-06 | 1.0014e-05 | 0.1 | 0.03 Other | | 0.01213 | | | 47.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2536.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34075.5 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090416 Ave neighs/atom = 126.206 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3539 0 -76496.365 0 -76496.365 845.44607 152119.73 3600 0 -76496.583 0 -76496.583 9.9594648 152165.75 3700 0 -76496.584 0 -76496.584 -0.44466501 152166.58 3800 0 -76496.584 0 -76496.584 -1.1855294 152166.83 3900 0 -76496.585 0 -76496.585 -4.6681331 152167.36 4000 0 -76496.585 0 -76496.585 -2.1105929 152166.85 4100 0 -76496.586 0 -76496.586 20.910905 152166.18 4200 0 -76496.586 0 -76496.586 -0.78477968 152167.13 4300 0 -76496.586 0 -76496.586 -0.63076853 152167.07 4400 0 -76496.586 0 -76496.586 -0.86873561 152167.17 4500 0 -76496.586 0 -76496.586 -0.095907722 152167.12 4600 0 -76496.586 0 -76496.586 0.30840828 152167.12 4700 0 -76496.586 0 -76496.586 -0.092595273 152167.15 4800 0 -76496.586 0 -76496.586 -0.43988445 152167.18 4900 0 -76496.586 0 -76496.586 -0.5612779 152167.24 5000 0 -76496.587 0 -76496.587 -0.40111953 152167.26 5100 0 -76496.588 0 -76496.588 0.30494263 152167.95 5200 0 -76496.588 0 -76496.588 2.1842967 152167.96 5300 0 -76496.588 0 -76496.588 0.37212734 152168.06 5400 0 -76496.588 0 -76496.588 -0.53171841 152168.09 5500 0 -76496.588 0 -76496.588 1.5423688 152167.96 5600 0 -76496.588 0 -76496.588 0.087588234 152168.01 5700 0 -76496.588 0 -76496.588 -1.9840026 152168.01 5800 0 -76496.588 0 -76496.588 0.087555592 152167.92 5900 0 -76496.588 0 -76496.588 -0.38644278 152167.9 6000 0 -76496.588 0 -76496.588 -0.0073074404 152167.88 6100 0 -76496.588 0 -76496.588 -0.75808824 152167.9 6200 0 -76496.588 0 -76496.588 -0.76566705 152167.9 6300 0 -76496.588 0 -76496.588 0.81274053 152167.81 6400 0 -76496.588 0 -76496.588 0.1701674 152167.83 6500 0 -76496.589 0 -76496.589 0.51288714 152167.51 6600 0 -76496.589 0 -76496.589 0.022057169 152167.56 6700 0 -76496.589 0 -76496.589 0.39463079 152167.55 6800 0 -76496.589 0 -76496.589 0.71541745 152167.56 6900 0 -76496.589 0 -76496.589 -0.014563331 152167.6 7000 0 -76496.589 0 -76496.589 -0.033520491 152167.6 7100 0 -76496.589 0 -76496.589 0.85466881 152167.55 7200 0 -76496.589 0 -76496.589 -0.44785483 152167.64 7300 0 -76496.589 0 -76496.589 -1.1455144 152167.66 7400 0 -76496.589 0 -76496.589 -3.8188947 152167.84 7500 0 -76496.589 0 -76496.589 1.0719044 152167.74 7600 0 -76496.589 0 -76496.589 -0.066486261 152167.78 7700 0 -76496.589 0 -76496.589 -1.376164 152167.82 7800 0 -76496.589 0 -76496.589 0.012305723 152167.77 7900 0 -76496.589 0 -76496.589 -0.071848087 152167.76 8000 0 -76496.589 0 -76496.589 1.3038017 152167.52 8100 0 -76496.589 0 -76496.589 0.051443185 152167.62 8200 0 -76496.589 0 -76496.589 0.012172946 152167.64 8300 0 -76496.589 0 -76496.589 1.5959919 152167.57 8400 0 -76496.589 0 -76496.589 -3.5600241 152167.86 8500 0 -76496.589 0 -76496.589 0.014210434 152167.67 8600 0 -76496.589 0 -76496.589 -3.6535094 152167.87 8700 0 -76496.589 0 -76496.589 -0.018992595 152167.7 8800 0 -76496.589 0 -76496.589 -0.51389183 152167.72 8900 0 -76496.589 0 -76496.589 -0.0013910974 152167.69 9000 0 -76496.589 0 -76496.589 0.068827863 152167.69 9100 0 -76496.589 0 -76496.589 -0.014971146 152167.7 9200 0 -76496.589 0 -76496.589 0.45103524 152167.67 9300 0 -76496.589 0 -76496.589 6.7570104 152167.45 9400 0 -76496.589 0 -76496.589 -0.57291545 152167.85 9500 0 -76496.589 0 -76496.589 0.079294612 152167.8 9600 0 -76496.589 0 -76496.589 -0.06150494 152167.81 9700 0 -76496.589 0 -76496.589 0.0071445154 152167.8 9800 0 -76496.589 0 -76496.589 -0.12658741 152167.81 9900 0 -76496.589 0 -76496.589 -0.033072414 152167.81 10000 0 -76496.589 0 -76496.589 -0.030997767 152167.8 10100 0 -76496.589 0 -76496.589 -0.0073035867 152167.8 10200 0 -76496.589 0 -76496.589 0.3297297 152167.77 10300 0 -76496.589 0 -76496.589 0.076078866 152167.78 10400 0 -76496.589 0 -76496.589 -0.017920659 152167.78 10500 0 -76496.589 0 -76496.589 -0.019050998 152167.78 10600 0 -76496.589 0 -76496.589 -0.0012772494 152167.78 10700 0 -76496.589 0 -76496.589 -0.020861832 152167.78 10800 0 -76496.589 0 -76496.589 0.042769839 152167.77 10900 0 -76496.589 0 -76496.589 0.00082646902 152167.77 11000 0 -76496.589 0 -76496.589 -0.0039602204 152167.77 11100 0 -76496.589 0 -76496.589 -0.13380365 152167.78 11200 0 -76496.589 0 -76496.589 -0.70564626 152167.8 11300 0 -76496.589 0 -76496.589 0.048767499 152167.75 11400 0 -76496.589 0 -76496.589 -0.012298445 152167.75 11500 0 -76496.589 0 -76496.589 0.012930889 152167.75 11600 0 -76496.589 0 -76496.589 0.0081107025 152167.75 11700 0 -76496.589 0 -76496.589 0.0088498162 152167.75 11800 0 -76496.589 0 -76496.589 -0.017071017 152167.75 11900 0 -76496.589 0 -76496.589 0.018763856 152167.75 12000 0 -76496.589 0 -76496.589 -0.00031252391 152167.75 12100 0 -76496.589 0 -76496.589 0.0021702178 152167.75 12200 0 -76496.589 0 -76496.589 -0.016492756 152167.75 12300 0 -76496.589 0 -76496.589 -0.080727448 152167.75 12400 0 -76496.589 0 -76496.589 -0.24118587 152167.76 12451 0 -76496.589 0 -76496.589 0.14845344 152167.74 Loop time of 134.136 on 32 procs for 8912 steps with 8640 atoms 80.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.3653895 -76496.5892009 -76496.5892009 Force two-norm initial, final = 361.627 0.0255823 Force max component initial, final = 345.993 0.0189838 Final line search alpha, max atom move = 2.37567e-05 4.50993e-07 Iterations, force evaluations = 8912 26851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.569 | 97.153 | 105.21 | 99.8 | 72.43 Neigh | 5.7542 | 12.613 | 15.046 | 87.9 | 9.40 Comm | 8.4897 | 17.654 | 41.263 | 283.8 | 13.16 Output | 0.0086029 | 0.0087756 | 0.0094209 | 0.2 | 0.01 Modify | 0.038094 | 0.051474 | 0.070805 | 3.1 | 0.04 Other | | 6.657 | | | 4.96 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2535.62 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 6994 Dangerous builds = 5272 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12451 0 -76496.589 0 -76496.589 0.14845344 152167.74 12500 0 -76496.589 0 -76496.589 0.0044325108 152167.75 12600 0 -76496.589 0 -76496.589 -0.0063280679 152167.75 12700 0 -76496.589 0 -76496.589 -0.0096972728 152167.75 12800 0 -76496.589 0 -76496.589 0.0078396703 152167.75 12900 0 -76496.589 0 -76496.589 0.0035456618 152167.75 13000 0 -76496.589 0 -76496.589 0.035955872 152167.75 13100 0 -76496.589 0 -76496.589 0.0016071035 152167.75 13200 0 -76496.589 0 -76496.589 -0.0051744335 152167.75 13300 0 -76496.589 0 -76496.589 0.11773524 152167.74 13400 0 -76496.589 0 -76496.589 -0.073378735 152167.75 13500 0 -76496.589 0 -76496.589 0.53244978 152167.72 13600 0 -76496.589 0 -76496.589 0.022247168 152167.75 13700 0 -76496.589 0 -76496.589 -0.012324897 152167.75 13800 0 -76496.589 0 -76496.589 -0.0014467525 152167.75 13900 0 -76496.589 0 -76496.589 0.017008847 152167.75 14000 0 -76496.589 0 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19500 0 -76496.589 0 -76496.589 -0.069862823 152167.75 19600 0 -76496.589 0 -76496.589 -0.10775858 152167.75 19700 0 -76496.589 0 -76496.589 -0.087031959 152167.75 19800 0 -76496.589 0 -76496.589 0.0022656706 152167.75 19900 0 -76496.589 0 -76496.589 -0.001088786 152167.75 20000 0 -76496.589 0 -76496.589 -0.020650215 152167.75 20100 0 -76496.589 0 -76496.589 0.0052653212 152167.75 20200 0 -76496.589 0 -76496.589 0.059201211 152167.74 20300 0 -76496.589 0 -76496.589 -0.042885738 152167.75 20400 0 -76496.589 0 -76496.589 -0.02027459 152167.75 20500 0 -76496.589 0 -76496.589 -0.0022311721 152167.75 20600 0 -76496.589 0 -76496.589 -0.029959799 152167.75 20700 0 -76496.589 0 -76496.589 -0.035399984 152167.75 20800 0 -76496.589 0 -76496.589 0.14127679 152167.74 20900 0 -76496.589 0 -76496.589 -0.0061900237 152167.75 21000 0 -76496.589 0 -76496.589 0.039767222 152167.74 21100 0 -76496.589 0 -76496.589 0.048775794 152167.74 21200 0 -76496.589 0 -76496.589 0.01789641 152167.75 21300 0 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0 -76496.589 -0.0086785636 152167.75 23200 0 -76496.589 0 -76496.589 0.058520453 152167.74 23300 0 -76496.589 0 -76496.589 -0.0018441228 152167.75 23400 0 -76496.589 0 -76496.589 -0.022779876 152167.75 23500 0 -76496.589 0 -76496.589 -0.014130083 152167.75 23600 0 -76496.589 0 -76496.589 0.010858335 152167.75 23700 0 -76496.589 0 -76496.589 0.027200265 152167.75 23800 0 -76496.589 0 -76496.589 -0.031496183 152167.75 23900 0 -76496.589 0 -76496.589 -0.00048104681 152167.75 24000 0 -76496.589 0 -76496.589 0.10390946 152167.74 24100 0 -76496.589 0 -76496.589 -0.083796551 152167.75 24200 0 -76496.589 0 -76496.589 -0.00063829191 152167.75 24300 0 -76496.589 0 -76496.589 -0.28995127 152167.76 24400 0 -76496.589 0 -76496.589 -0.0063429559 152167.75 24500 0 -76496.589 0 -76496.589 0.015788838 152167.75 24600 0 -76496.589 0 -76496.589 -0.048662579 152167.75 24700 0 -76496.589 0 -76496.589 0.1668785 152167.74 24800 0 -76496.589 0 -76496.589 0.044388711 152167.74 24900 0 -76496.589 0 -76496.589 -0.066403061 152167.75 25000 0 -76496.589 0 -76496.589 -0.013319196 152167.75 25100 0 -76496.589 0 -76496.589 0.087176807 152167.74 25200 0 -76496.589 0 -76496.589 -0.0038765759 152167.75 25300 0 -76496.589 0 -76496.589 -0.12373366 152167.75 25400 0 -76496.589 0 -76496.589 0.012972731 152167.75 25500 0 -76496.589 0 -76496.589 -0.012718254 152167.75 25600 0 -76496.589 0 -76496.589 -0.013863754 152167.75 25700 0 -76496.589 0 -76496.589 0.022330714 152167.75 25800 0 -76496.589 0 -76496.589 -0.010376597 152167.75 25900 0 -76496.589 0 -76496.589 -0.11724302 152167.75 26000 0 -76496.589 0 -76496.589 0.072883912 152167.74 26100 0 -76496.589 0 -76496.589 -0.0053441173 152167.75 26200 0 -76496.589 0 -76496.589 0.0036151643 152167.75 26300 0 -76496.589 0 -76496.589 -0.026016262 152167.75 26400 0 -76496.589 0 -76496.589 -0.024786461 152167.75 26500 0 -76496.589 0 -76496.589 -0.001849939 152167.75 26600 0 -76496.589 0 -76496.589 9.6304293e-05 152167.75 26700 0 -76496.589 0 -76496.589 0.021855039 152167.75 26800 0 -76496.589 0 -76496.589 0.12131158 152167.74 26900 0 -76496.589 0 -76496.589 0.23483924 152167.73 27000 0 -76496.589 0 -76496.589 0.0052633851 152167.75 27100 0 -76496.589 0 -76496.589 -0.044022315 152167.75 27200 0 -76496.589 0 -76496.589 -0.024537328 152167.75 27300 0 -76496.589 0 -76496.589 0.044927333 152167.74 27400 0 -76496.589 0 -76496.589 0.054882709 152167.74 27500 0 -76496.589 0 -76496.589 -0.09942229 152167.75 27600 0 -76496.589 0 -76496.589 -0.020129002 152167.75 27700 0 -76496.589 0 -76496.589 -0.078475682 152167.75 27800 0 -76496.589 0 -76496.589 -0.0054995657 152167.75 27900 0 -76496.589 0 -76496.589 -0.041701257 152167.75 28000 0 -76496.589 0 -76496.589 -0.0056639554 152167.75 28010 0 -76496.589 0 -76496.589 -0.94850337 152167.8 Loop time of 188.133 on 32 procs for 15559 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.5892009 -76496.5892029 -76496.5892029 Force two-norm initial, final = 0.0255774 0.156945 Force max component initial, final = 0.0189804 0.102778 Final line search alpha, max atom move = 2.32853e-06 2.39321e-07 Iterations, force evaluations = 15559 38894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.6 | 139.7 | 152.45 | 131.4 | 74.25 Neigh | 5.9909 | 13.13 | 15.662 | 89.6 | 6.98 Comm | 11.988 | 25.173 | 59.091 | 342.4 | 13.38 Output | 0.01527 | 0.015553 | 0.016736 | 0.2 | 0.01 Modify | 0.057538 | 0.07535 | 0.096863 | 4.0 | 0.04 Other | | 10.04 | | | 5.34 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2535.62 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 0 8 16 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 7280 Dangerous builds = 4769 print "GAMMA: $a $b ${ener}" GAMMA: 4 6 -76496.5892028975 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 7*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-7y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76372.108 0 -76372.108 -523.75711 100 0 -76469.891 0 -76469.891 -3270.1668 200 0 -76492.325 0 -76492.325 -4267.2638 300 0 -76494.313 0 -76494.313 -3189.5912 400 0 -76496.66 0 -76496.66 91.81182 500 0 -76496.862 0 -76496.862 847.237 600 0 -76496.868 0 -76496.868 837.78787 700 0 -76496.876 0 -76496.876 838.19622 800 0 -76496.882 0 -76496.882 839.31669 900 0 -76496.884 0 -76496.884 840.72458 1000 0 -76496.889 0 -76496.889 841.68343 1100 0 -76496.89 0 -76496.89 839.92907 1200 0 -76496.892 0 -76496.892 839.33073 1300 0 -76496.893 0 -76496.893 838.74671 1400 0 -76496.893 0 -76496.893 838.30728 1500 0 -76496.894 0 -76496.894 836.4389 1600 0 -76496.894 0 -76496.894 834.83029 1700 0 -76496.894 0 -76496.894 834.64671 1800 0 -76496.894 0 -76496.894 833.72536 1900 0 -76496.894 0 -76496.894 833.644 2000 0 -76496.894 0 -76496.894 833.16112 2100 0 -76496.894 0 -76496.894 832.59779 2200 0 -76496.894 0 -76496.894 832.56095 2300 0 -76496.894 0 -76496.894 832.34617 2400 0 -76496.894 0 -76496.894 832.30594 2500 0 -76496.894 0 -76496.894 831.93854 2600 0 -76496.895 0 -76496.895 831.82618 2700 0 -76496.895 0 -76496.895 831.74956 2800 0 -76496.895 0 -76496.895 831.56853 2900 0 -76496.895 0 -76496.895 831.498 3000 0 -76496.895 0 -76496.895 831.23062 3100 0 -76496.895 0 -76496.895 831.2318 3200 0 -76496.895 0 -76496.895 831.22819 3300 0 -76496.895 0 -76496.895 831.20783 3400 0 -76496.895 0 -76496.895 831.1293 3500 0 -76496.895 0 -76496.895 831.14516 3600 0 -76496.895 0 -76496.895 831.1588 3700 0 -76496.895 0 -76496.895 831.14986 3800 0 -76496.895 0 -76496.895 831.14138 3900 0 -76496.895 0 -76496.895 831.13602 3906 0 -76496.895 0 -76496.895 831.13582 Loop time of 67.6124 on 32 procs for 3906 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76372.1082302 -76496.8945332 -76496.8945332 Force two-norm initial, final = 39.5341 9.74929e-05 Force max component initial, final = 3.71591 1.07636e-05 Final line search alpha, max atom move = 1 1.07636e-05 Iterations, force evaluations = 3906 15720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.136 | 55.642 | 61.674 | 102.0 | 82.30 Neigh | 0.0033009 | 0.0073081 | 0.0088563 | 2.1 | 0.01 Comm | 4.5146 | 9.7752 | 23.333 | 220.2 | 14.46 Output | 0.0037584 | 0.0038464 | 0.0041323 | 0.1 | 0.01 Modify | 0.02402 | 0.031731 | 0.040118 | 2.3 | 0.05 Other | | 2.152 | | | 3.18 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.25 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 4 8 12 Neighs: 34074.8 ave 39730 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3906 0 -76496.895 0 -76496.895 831.13582 3907 0 -76496.895 0 -76496.895 831.13224 Loop time of 0.0253749 on 32 procs for 1 steps with 8640 atoms 51.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76496.8945332 -76496.8945332 -76496.8945332 Force two-norm initial, final = 9.74929e-05 9.4712e-05 Force max component initial, final = 1.07636e-05 1.3571e-05 Final line search alpha, max atom move = 1 1.3571e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079987 | 0.011252 | 0.012481 | 1.5 | 44.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083208 | 0.0019519 | 0.0049884 | 3.4 | 7.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.4224e-06 | 1.0252e-05 | 0.1 | 0.03 Other | | 0.01216 | | | 47.94 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2523.5 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 4 8 12 Neighs: 34074.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3907 0 -76496.895 0 -76496.895 831.13224 152119.73 4000 0 -76497.106 0 -76497.106 -1.4356206 152165.45 4100 0 -76497.106 0 -76497.106 0.66986405 152165.65 4200 0 -76497.107 0 -76497.107 0.50865856 152165.98 4300 0 -76497.107 0 -76497.107 -0.26102397 152166.02 4400 0 -76497.107 0 -76497.107 -1.9567342 152165.89 4500 0 -76497.107 0 -76497.107 -10.321103 152166.49 4600 0 -76497.108 0 -76497.108 -0.78965542 152166.11 4700 0 -76497.108 0 -76497.108 -0.014543774 152166.03 4800 0 -76497.108 0 -76497.108 0.0031236978 152166.14 4900 0 -76497.108 0 -76497.108 0.14042465 152166.12 5000 0 -76497.108 0 -76497.108 5.5082084 152165.84 5100 0 -76497.108 0 -76497.108 -0.18096734 152166.25 5200 0 -76497.108 0 -76497.108 -2.7942794 152166.4 5300 0 -76497.108 0 -76497.108 -0.25086203 152166.5 5400 0 -76497.108 0 -76497.108 -0.19569103 152166.4 5500 0 -76497.108 0 -76497.108 0.77011788 152166.33 5600 0 -76497.109 0 -76497.109 -13.14993 152167.29 5700 0 -76497.11 0 -76497.11 -1.0855151 152167.34 5800 0 -76497.11 0 -76497.11 -0.26111668 152167.22 5900 0 -76497.11 0 -76497.11 -0.18439521 152167.18 6000 0 -76497.11 0 -76497.11 -0.15167158 152167.2 6100 0 -76497.11 0 -76497.11 0.74281326 152167.11 6200 0 -76497.11 0 -76497.11 -0.15250814 152167.21 6300 0 -76497.11 0 -76497.11 1.9578039 152167.08 6400 0 -76497.11 0 -76497.11 0.0031606974 152167.18 6500 0 -76497.11 0 -76497.11 -0.94766196 152167.22 6600 0 -76497.111 0 -76497.111 1.9367552 152166.66 6700 0 -76497.111 0 -76497.111 -0.17802168 152166.76 6800 0 -76497.111 0 -76497.111 -2.0417147 152166.88 6900 0 -76497.111 0 -76497.111 -0.7148191 152166.82 7000 0 -76497.111 0 -76497.111 3.7303684 152166.58 7100 0 -76497.111 0 -76497.111 0.048571073 152166.78 7200 0 -76497.112 0 -76497.112 -0.066539688 152166.98 7300 0 -76497.112 0 -76497.112 -3.4874831 152167.17 7400 0 -76497.112 0 -76497.112 -0.25804971 152167.02 7500 0 -76497.112 0 -76497.112 -1.0060693 152167.06 7600 0 -76497.112 0 -76497.112 -1.0741212 152167.07 7700 0 -76497.112 0 -76497.112 0.19504227 152167.02 7800 0 -76497.112 0 -76497.112 -1.3113312 152167.12 7900 0 -76497.112 0 -76497.112 -0.041055648 152167.34 8000 0 -76497.112 0 -76497.112 -0.48852845 152167.39 8100 0 -76497.112 0 -76497.112 0.56589073 152167.3 8200 0 -76497.112 0 -76497.112 -0.018877455 152167.25 8300 0 -76497.112 0 -76497.112 0.0131805 152167.23 8400 0 -76497.112 0 -76497.112 0.033070466 152167.24 8500 0 -76497.112 0 -76497.112 -0.014035174 152167.23 8600 0 -76497.112 0 -76497.112 -1.9338974 152167.32 8700 0 -76497.112 0 -76497.112 -0.1238593 152167.22 8800 0 -76497.112 0 -76497.112 -0.048885802 152167.21 8900 0 -76497.112 0 -76497.112 -0.28233952 152167.23 9000 0 -76497.112 0 -76497.112 0.062891167 152167.21 9100 0 -76497.112 0 -76497.112 -0.20909212 152167.23 9200 0 -76497.112 0 -76497.112 -0.020967191 152167.22 9300 0 -76497.112 0 -76497.112 -0.25581839 152167.23 9400 0 -76497.112 0 -76497.112 0.22280439 152167.21 9500 0 -76497.112 0 -76497.112 0.061153611 152167.22 9600 0 -76497.112 0 -76497.112 0.40519757 152167.2 9700 0 -76497.112 0 -76497.112 -0.17664276 152167.23 9800 0 -76497.112 0 -76497.112 0.13811843 152167.22 9900 0 -76497.112 0 -76497.112 0.91443304 152167.17 10000 0 -76497.112 0 -76497.112 0.025540951 152167.24 10100 0 -76497.112 0 -76497.112 -1.0995778 152167.31 10200 0 -76497.112 0 -76497.112 0.019814401 152167.28 10300 0 -76497.112 0 -76497.112 0.26626637 152167.27 10400 0 -76497.112 0 -76497.112 0.0276084 152167.28 10500 0 -76497.112 0 -76497.112 0.059949396 152167.28 10600 0 -76497.112 0 -76497.112 0.013961027 152167.28 10700 0 -76497.112 0 -76497.112 -0.22258835 152167.29 10800 0 -76497.112 0 -76497.112 -0.15445929 152167.29 10900 0 -76497.112 0 -76497.112 0.0090429168 152167.28 11000 0 -76497.112 0 -76497.112 -0.62509046 152167.31 11100 0 -76497.112 0 -76497.112 0.016328914 152167.28 11200 0 -76497.112 0 -76497.112 -0.0041342444 152167.28 11300 0 -76497.112 0 -76497.112 0.00096616897 152167.28 11400 0 -76497.112 0 -76497.112 0.0079573253 152167.28 11500 0 -76497.112 0 -76497.112 -0.091639049 152167.28 11600 0 -76497.112 0 -76497.112 0.0076861577 152167.28 11700 0 -76497.112 0 -76497.112 0.35148966 152167.26 11800 0 -76497.112 0 -76497.112 -0.011563744 152167.28 11900 0 -76497.112 0 -76497.112 -0.01847358 152167.28 12000 0 -76497.112 0 -76497.112 -0.004868963 152167.28 12100 0 -76497.112 0 -76497.112 0.017739862 152167.28 12191 0 -76497.112 0 -76497.112 -0.030625547 152167.28 Loop time of 133.588 on 32 procs for 8284 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76496.8945332 -76497.11207 -76497.11207 Force two-norm initial, final = 356.03 0.0175911 Force max component initial, final = 340.557 0.0124294 Final line search alpha, max atom move = 5.69261e-05 7.07555e-07 Iterations, force evaluations = 8284 26674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.116 | 96.493 | 104.73 | 99.1 | 72.23 Neigh | 5.8317 | 12.771 | 15.254 | 88.3 | 9.56 Comm | 8.3179 | 17.703 | 41.125 | 282.6 | 13.25 Output | 0.007859 | 0.0080466 | 0.0087481 | 0.2 | 0.01 Modify | 0.039476 | 0.047007 | 0.058131 | 2.6 | 0.04 Other | | 6.566 | | | 4.92 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 4 8 12 Neighs: 34073.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 7090 Dangerous builds = 5449 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12191 0 -76497.112 0 -76497.112 -0.030625547 152167.28 12200 0 -76497.112 0 -76497.112 0.056801735 152167.28 12215 0 -76497.112 0 -76497.112 -0.039377843 152167.28 Loop time of 0.455269 on 32 procs for 24 steps with 8640 atoms 78.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76497.11207 -76497.11207 -76497.11207 Force two-norm initial, final = 0.0175965 0.0179009 Force max component initial, final = 0.0124429 0.0131561 Final line search alpha, max atom move = 5.67418e-05 7.46499e-07 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25851 | 0.3305 | 0.36091 | 6.3 | 72.59 Neigh | 0.014789 | 0.03237 | 0.038644 | 4.4 | 7.11 Comm | 0.027977 | 0.059038 | 0.13836 | 16.6 | 12.97 Output | 8.9884e-05 | 9.916e-05 | 0.00010896 | 0.0 | 0.02 Modify | 0.00011969 | 0.00017519 | 0.00020742 | 0.2 | 0.04 Other | | 0.03309 | | | 7.27 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522.88 ave 2962 max 1583 min Histogram: 8 0 0 0 0 0 0 4 8 12 Neighs: 34073.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 18 Dangerous builds = 15 print "GAMMA: $a $b ${ener}" GAMMA: 4 7 -76497.1120700407 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 8*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-8y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76371.212 0 -76371.212 -431.64482 100 0 -76471.389 0 -76471.389 -3176.2249 200 0 -76492.936 0 -76492.936 -4289.1491 300 0 -76495.783 0 -76495.783 -2278.9625 400 0 -76497.315 0 -76497.315 769.90972 500 0 -76497.344 0 -76497.344 791.74613 600 0 -76497.356 0 -76497.356 788.38196 700 0 -76497.371 0 -76497.371 800.0921 800 0 -76497.39 0 -76497.39 828.02679 900 0 -76497.391 0 -76497.391 828.89267 1000 0 -76497.392 0 -76497.392 827.98207 1100 0 -76497.392 0 -76497.392 828.57332 1200 0 -76497.392 0 -76497.392 828.57105 1300 0 -76497.392 0 -76497.392 828.3601 1400 0 -76497.392 0 -76497.392 828.27353 1500 0 -76497.392 0 -76497.392 828.19443 1600 0 -76497.392 0 -76497.392 827.85666 1700 0 -76497.392 0 -76497.392 827.59523 1800 0 -76497.392 0 -76497.392 827.45228 1900 0 -76497.392 0 -76497.392 827.27471 2000 0 -76497.392 0 -76497.392 827.17264 2100 0 -76497.392 0 -76497.392 826.2348 2200 0 -76497.392 0 -76497.392 826.21143 2300 0 -76497.392 0 -76497.392 826.25974 2400 0 -76497.392 0 -76497.392 826.25567 2500 0 -76497.392 0 -76497.392 826.32569 2600 0 -76497.392 0 -76497.392 826.36488 2700 0 -76497.392 0 -76497.392 826.34187 2800 0 -76497.392 0 -76497.392 826.35502 2900 0 -76497.392 0 -76497.392 826.37212 3000 0 -76497.392 0 -76497.392 826.34097 3100 0 -76497.392 0 -76497.392 826.35295 3200 0 -76497.392 0 -76497.392 826.35726 3243 0 -76497.392 0 -76497.392 826.3616 Loop time of 54.203 on 32 procs for 3243 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76371.2116557 -76497.3924639 -76497.3924639 Force two-norm initial, final = 40.4453 9.78936e-05 Force max component initial, final = 3.71591 1.65034e-05 Final line search alpha, max atom move = 1 1.65034e-05 Iterations, force evaluations = 3243 12544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.969 | 44.45 | 49.53 | 91.6 | 82.01 Neigh | 0.0024672 | 0.0055052 | 0.0066996 | 1.9 | 0.01 Comm | 3.4299 | 7.9013 | 18.689 | 193.4 | 14.58 Output | 0.0090947 | 0.012134 | 0.013576 | 1.4 | 0.02 Modify | 0.01878 | 0.038444 | 0.058633 | 6.9 | 0.07 Other | | 1.795 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2599.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39725 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090630 Ave neighs/atom = 126.23 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3243 0 -76497.392 0 -76497.392 826.3616 3244 0 -76497.392 0 -76497.392 826.35823 Loop time of 0.0261961 on 32 procs for 1 steps with 8640 atoms 54.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3924639 -76497.3924639 -76497.3924639 Force two-norm initial, final = 9.78936e-05 9.90317e-05 Force max component initial, final = 1.65034e-05 2.04175e-05 Final line search alpha, max atom move = 1 2.04175e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079703 | 0.011248 | 0.012448 | 1.5 | 42.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085998 | 0.0019423 | 0.0049927 | 3.4 | 7.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 5.6997e-06 | 7.8678e-06 | 0.0 | 0.02 Other | | 0.013 | | | 49.63 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.25 ave 2962 max 1546 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39754 max 18084 min Histogram: 4 2 0 2 0 0 0 0 1 23 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3244 0 -76497.392 0 -76497.392 826.35823 152119.73 3300 0 -76497.603 0 -76497.603 6.6565793 152165.11 3400 0 -76497.604 0 -76497.604 1.14466 152165.51 3500 0 -76497.604 0 -76497.604 0.77988072 152165.59 3600 0 -76497.604 0 -76497.604 0.0031540663 152165.71 3700 0 -76497.604 0 -76497.604 0.516411 152165.74 3800 0 -76497.605 0 -76497.605 15.098536 152164.98 3900 0 -76497.605 0 -76497.605 -0.024583445 152165.8 4000 0 -76497.605 0 -76497.605 -8.5428991 152166.3 4100 0 -76497.605 0 -76497.605 4.19925 152165.67 4200 0 -76497.605 0 -76497.605 -0.23967613 152165.91 4300 0 -76497.605 0 -76497.605 -5.2829508 152166.25 4400 0 -76497.605 0 -76497.605 0.11979267 152165.95 4500 0 -76497.605 0 -76497.605 -1.8951197 152166.05 4600 0 -76497.605 0 -76497.605 2.6022908 152165.84 4700 0 -76497.605 0 -76497.605 -1.3698149 152166.06 4800 0 -76497.605 0 -76497.605 1.2432136 152165.95 4900 0 -76497.605 0 -76497.605 -0.095600441 152166 5000 0 -76497.605 0 -76497.605 -0.99898912 152166.11 5100 0 -76497.605 0 -76497.605 -0.54854499 152166.09 5200 0 -76497.606 0 -76497.606 -0.091691818 152166.57 5300 0 -76497.606 0 -76497.606 0.039807336 152166.56 5400 0 -76497.606 0 -76497.606 -0.020792752 152166.52 5500 0 -76497.606 0 -76497.606 0.024047761 152166.52 5600 0 -76497.606 0 -76497.606 1.0366832 152166.2 5700 0 -76497.606 0 -76497.606 0.97596208 152166.18 5800 0 -76497.606 0 -76497.606 0.050965782 152166.23 5900 0 -76497.606 0 -76497.606 0.12633827 152166.21 6000 0 -76497.606 0 -76497.606 -0.01218741 152166.25 6100 0 -76497.606 0 -76497.606 -0.1925013 152166.25 6200 0 -76497.606 0 -76497.606 -0.23787742 152166.25 6300 0 -76497.606 0 -76497.606 0.05187287 152166.25 6400 0 -76497.606 0 -76497.606 -0.0066692247 152166.25 6500 0 -76497.606 0 -76497.606 1.7626859 152166.16 6600 0 -76497.606 0 -76497.606 -0.047500649 152166.26 6700 0 -76497.606 0 -76497.606 0.048431998 152166.25 6800 0 -76497.606 0 -76497.606 -0.21689136 152166.28 6900 0 -76497.606 0 -76497.606 -0.0096397395 152166.27 7000 0 -76497.606 0 -76497.606 -0.046890024 152166.27 7100 0 -76497.606 0 -76497.606 0.070655963 152166.26 7200 0 -76497.606 0 -76497.606 -0.037143177 152166.27 7300 0 -76497.606 0 -76497.606 -0.97110543 152166.32 7400 0 -76497.606 0 -76497.606 0.69979049 152166.23 7500 0 -76497.606 0 -76497.606 -0.020509807 152166.28 7600 0 -76497.606 0 -76497.606 -0.56590103 152166.32 7700 0 -76497.606 0 -76497.606 -0.039650895 152166.29 7800 0 -76497.606 0 -76497.606 -0.11380371 152166.28 7900 0 -76497.606 0 -76497.606 0.064564044 152166.27 8000 0 -76497.606 0 -76497.606 0.63016479 152166.24 8100 0 -76497.606 0 -76497.606 0.003417313 152166.27 8200 0 -76497.606 0 -76497.606 0.15651837 152166.27 8300 0 -76497.606 0 -76497.606 0.014688788 152166.28 8400 0 -76497.606 0 -76497.606 0.0090686426 152166.28 8500 0 -76497.606 0 -76497.606 0.029604911 152166.28 8600 0 -76497.606 0 -76497.606 0.069513471 152166.27 8700 0 -76497.606 0 -76497.606 -0.13225289 152166.28 8800 0 -76497.606 0 -76497.606 0.039917351 152166.28 8900 0 -76497.606 0 -76497.606 -0.23370208 152166.29 9000 0 -76497.606 0 -76497.606 0.016661361 152166.28 9100 0 -76497.606 0 -76497.606 -0.0014682446 152166.28 9200 0 -76497.606 0 -76497.606 -0.082796642 152166.28 9300 0 -76497.606 0 -76497.606 -0.19104225 152166.29 9400 0 -76497.606 0 -76497.606 -0.0058127 152166.28 9500 0 -76497.606 0 -76497.606 0.0055710246 152166.28 9600 0 -76497.606 0 -76497.606 0.67600467 152166.26 9700 0 -76497.606 0 -76497.606 0.19568377 152166.27 9800 0 -76497.606 0 -76497.606 -0.0019060745 152166.28 9900 0 -76497.606 0 -76497.606 0.015199262 152166.28 10000 0 -76497.606 0 -76497.606 -0.025044011 152166.28 10100 0 -76497.606 0 -76497.606 -0.0018503599 152166.28 10200 0 -76497.606 0 -76497.606 0.0076473506 152166.28 10300 0 -76497.606 0 -76497.606 -0.0046958945 152166.28 10400 0 -76497.606 0 -76497.606 -0.10345477 152166.29 10500 0 -76497.606 0 -76497.606 -0.032648111 152166.28 10600 0 -76497.606 0 -76497.606 -0.10754787 152166.29 10700 0 -76497.606 0 -76497.606 -0.048236265 152166.28 10800 0 -76497.606 0 -76497.606 -0.001499249 152166.28 10900 0 -76497.606 0 -76497.606 0.030108073 152166.28 11000 0 -76497.606 0 -76497.606 -0.095922829 152166.29 11100 0 -76497.606 0 -76497.606 0.010068058 152166.28 11200 0 -76497.606 0 -76497.606 -0.0083050704 152166.28 11300 0 -76497.606 0 -76497.606 -0.28142085 152166.3 11400 0 -76497.606 0 -76497.606 -0.10593143 152166.29 11500 0 -76497.606 0 -76497.606 0.0037546047 152166.28 11600 0 -76497.606 0 -76497.606 -0.017005605 152166.28 11700 0 -76497.606 0 -76497.606 -0.0062443221 152166.28 11800 0 -76497.606 0 -76497.606 0.018458105 152166.28 11900 0 -76497.606 0 -76497.606 -0.17280284 152166.29 12000 0 -76497.606 0 -76497.606 0.14874958 152166.28 12100 0 -76497.606 0 -76497.606 0.00028497078 152166.29 12200 0 -76497.606 0 -76497.606 -0.039291916 152166.29 12300 0 -76497.606 0 -76497.606 -0.066721406 152166.29 12400 0 -76497.606 0 -76497.606 -0.015067658 152166.29 12500 0 -76497.606 0 -76497.606 0.033120573 152166.29 12600 0 -76497.606 0 -76497.606 -0.012835106 152166.29 12700 0 -76497.606 0 -76497.606 -0.0020912582 152166.29 12800 0 -76497.606 0 -76497.606 -0.0097198269 152166.29 12900 0 -76497.606 0 -76497.606 0.070480903 152166.28 13000 0 -76497.606 0 -76497.606 0.045967672 152166.28 13100 0 -76497.606 0 -76497.606 0.18178136 152166.28 13200 0 -76497.606 0 -76497.606 0.12986096 152166.28 13300 0 -76497.606 0 -76497.606 -0.059002931 152166.29 13400 0 -76497.606 0 -76497.606 -0.058775414 152166.29 13500 0 -76497.606 0 -76497.606 -0.0011153326 152166.29 13600 0 -76497.606 0 -76497.606 0.014467198 152166.29 13700 0 -76497.606 0 -76497.606 -0.13958998 152166.29 13800 0 -76497.606 0 -76497.606 0.0018049635 152166.29 13900 0 -76497.606 0 -76497.606 -0.054000612 152166.29 14000 0 -76497.606 0 -76497.606 0.037998217 152166.28 14100 0 -76497.606 0 -76497.606 0.067653166 152166.28 14200 0 -76497.606 0 -76497.606 -0.095126655 152166.29 14300 0 -76497.606 0 -76497.606 0.0017847956 152166.29 14400 0 -76497.606 0 -76497.606 -0.038180999 152166.29 14500 0 -76497.606 0 -76497.606 -0.040937966 152166.29 14600 0 -76497.606 0 -76497.606 -1.0499662 152166.34 14700 0 -76497.606 0 -76497.606 -0.0023517601 152166.28 14800 0 -76497.606 0 -76497.606 0.10512195 152166.28 14900 0 -76497.606 0 -76497.606 -0.0038523392 152166.28 15000 0 -76497.606 0 -76497.606 0.0025011579 152166.28 15100 0 -76497.606 0 -76497.606 -0.03151968 152166.29 15200 0 -76497.606 0 -76497.606 0.0047307632 152166.28 15300 0 -76497.606 0 -76497.606 -0.042423477 152166.29 15400 0 -76497.606 0 -76497.606 0.0027617568 152166.28 15500 0 -76497.606 0 -76497.606 0.0050378243 152166.28 15600 0 -76497.606 0 -76497.606 0.0014377344 152166.28 15700 0 -76497.606 0 -76497.606 0.028636253 152166.28 15800 0 -76497.606 0 -76497.606 -0.4592289 152166.31 15900 0 -76497.606 0 -76497.606 -0.0045470479 152166.28 16000 0 -76497.606 0 -76497.606 -0.058190138 152166.29 16100 0 -76497.606 0 -76497.606 -0.0032853369 152166.28 16200 0 -76497.606 0 -76497.606 -0.001738658 152166.28 16300 0 -76497.606 0 -76497.606 0.014891808 152166.28 16400 0 -76497.606 0 -76497.606 0.044233208 152166.28 16500 0 -76497.606 0 -76497.606 -0.065312368 152166.29 16600 0 -76497.606 0 -76497.606 -0.076148648 152166.29 16700 0 -76497.606 0 -76497.606 -0.0061508181 152166.28 16800 0 -76497.606 0 -76497.606 0.0010427294 152166.28 16900 0 -76497.606 0 -76497.606 -0.00028964969 152166.28 17000 0 -76497.606 0 -76497.606 0.011985379 152166.28 17100 0 -76497.606 0 -76497.606 0.00077008435 152166.28 17200 0 -76497.606 0 -76497.606 0.5983475 152166.25 17300 0 -76497.606 0 -76497.606 0.0019513644 152166.28 17400 0 -76497.606 0 -76497.606 0.00068279595 152166.28 17500 0 -76497.606 0 -76497.606 -0.00017198776 152166.28 17600 0 -76497.606 0 -76497.606 0.0022472948 152166.28 17700 0 -76497.606 0 -76497.606 0.13811599 152166.28 17800 0 -76497.606 0 -76497.606 0.16961694 152166.27 17900 0 -76497.606 0 -76497.606 0.0004573964 152166.28 18000 0 -76497.606 0 -76497.606 -0.030558835 152166.29 18100 0 -76497.606 0 -76497.606 -0.01255713 152166.28 18200 0 -76497.606 0 -76497.606 -0.013954143 152166.28 18300 0 -76497.606 0 -76497.606 0.00046644281 152166.28 18400 0 -76497.606 0 -76497.606 0.012998499 152166.28 18500 0 -76497.606 0 -76497.606 -0.0013758105 152166.28 18600 0 -76497.606 0 -76497.606 -0.026629981 152166.29 18700 0 -76497.606 0 -76497.606 -0.0087625727 152166.28 18800 0 -76497.606 0 -76497.606 -0.0043054447 152166.28 18900 0 -76497.606 0 -76497.606 -0.10379486 152166.29 19000 0 -76497.606 0 -76497.606 -0.03814455 152166.29 19100 0 -76497.606 0 -76497.606 0.083938755 152166.28 19200 0 -76497.606 0 -76497.606 0.0036402654 152166.28 19300 0 -76497.606 0 -76497.606 -1.6433145 152166.37 19400 0 -76497.606 0 -76497.606 -0.0020148861 152166.28 19500 0 -76497.606 0 -76497.606 -0.022612553 152166.28 19600 0 -76497.606 0 -76497.606 0.0042563173 152166.28 19606 0 -76497.606 0 -76497.606 -9.0475322e-05 152166.28 Loop time of 229.061 on 32 procs for 16362 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.3924639 -76497.6060571 -76497.6060571 Force two-norm initial, final = 355.247 9.13295e-05 Force max component initial, final = 339.611 1.93107e-05 Final line search alpha, max atom move = 1 1.93107e-05 Iterations, force evaluations = 16362 46405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.12 | 167.22 | 181.48 | 135.7 | 73.00 Neigh | 9.1058 | 19.997 | 23.909 | 110.5 | 8.73 Comm | 14.436 | 30.314 | 71.519 | 377.7 | 13.23 Output | 0.015821 | 0.016081 | 0.017431 | 0.2 | 0.01 Modify | 0.066814 | 0.084531 | 0.10511 | 3.5 | 0.04 Other | | 11.43 | | | 4.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2511 ave 2962 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 11112 Dangerous builds = 8020 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19606 0 -76497.606 0 -76497.606 -9.0475322e-05 152166.28 19700 0 -76497.606 0 -76497.606 -0.0030084507 152166.28 19776 0 -76497.606 0 -76497.606 -0.0001017511 152166.28 Loop time of 1.74757 on 32 procs for 170 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.6060571 -76497.6060571 -76497.6060571 Force two-norm initial, final = 9.13338e-05 9.31078e-05 Force max component initial, final = 1.93315e-05 3.40328e-05 Final line search alpha, max atom move = 1 3.40328e-05 Iterations, force evaluations = 170 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97861 | 1.3006 | 1.4271 | 14.0 | 74.42 Neigh | 0.031119 | 0.068229 | 0.081597 | 6.4 | 3.90 Comm | 0.11311 | 0.23317 | 0.54684 | 33.0 | 13.34 Output | 9.203e-05 | 0.0001019 | 0.00011492 | 0.1 | 0.01 Modify | 0.0005579 | 0.00068361 | 0.00083303 | 0.3 | 0.04 Other | | 0.1448 | | | 8.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2511 ave 2962 max 1541 min Histogram: 8 0 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 38 Dangerous builds = 21 print "GAMMA: $a $b ${ener}" GAMMA: 4 8 -76497.6060571213 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 9*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 0.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-9y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76369.033 0 -76369.033 -293.75284 100 0 -76477.041 0 -76477.041 -3374.8848 200 0 -76493.738 0 -76493.738 -4259.0118 300 0 -76496.324 0 -76496.324 -2256.4982 400 0 -76497.734 0 -76497.734 526.58157 500 0 -76497.778 0 -76497.778 574.14546 600 0 -76497.817 0 -76497.817 633.46732 700 0 -76497.829 0 -76497.829 675.59571 800 0 -76497.852 0 -76497.852 809.61659 900 0 -76497.854 0 -76497.854 807.00569 1000 0 -76497.855 0 -76497.855 813.48488 1100 0 -76497.855 0 -76497.855 813.5504 1200 0 -76497.855 0 -76497.855 820.55469 1300 0 -76497.855 0 -76497.855 820.74649 1400 0 -76497.855 0 -76497.855 822.0369 1500 0 -76497.855 0 -76497.855 822.83756 1600 0 -76497.855 0 -76497.855 822.3307 1700 0 -76497.855 0 -76497.855 822.52573 1800 0 -76497.855 0 -76497.855 822.5023 1900 0 -76497.855 0 -76497.855 822.77085 2000 0 -76497.855 0 -76497.855 822.54671 2100 0 -76497.855 0 -76497.855 822.52979 2200 0 -76497.855 0 -76497.855 822.50762 2300 0 -76497.855 0 -76497.855 822.49213 2400 0 -76497.855 0 -76497.855 822.46505 2500 0 -76497.855 0 -76497.855 822.47215 2600 0 -76497.855 0 -76497.855 822.47043 2700 0 -76497.855 0 -76497.855 822.49126 2800 0 -76497.855 0 -76497.855 822.45886 2900 0 -76497.855 0 -76497.855 822.45635 3000 0 -76497.855 0 -76497.855 822.44304 3100 0 -76497.855 0 -76497.855 822.43155 3200 0 -76497.855 0 -76497.855 822.42736 3275 0 -76497.855 0 -76497.855 822.43502 Loop time of 55.8253 on 32 procs for 3275 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76369.0328614 -76497.8553914 -76497.8553914 Force two-norm initial, final = 42.5248 9.73056e-05 Force max component initial, final = 3.83487 1.41015e-05 Final line search alpha, max atom move = 1 1.41015e-05 Iterations, force evaluations = 3275 12973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.976 | 45.84 | 50.934 | 92.7 | 82.11 Neigh | 0.001641 | 0.0036489 | 0.0045149 | 1.5 | 0.01 Comm | 3.7246 | 8.0793 | 19.235 | 197.5 | 14.47 Output | 0.0030894 | 0.0031343 | 0.0033388 | 0.1 | 0.01 Modify | 0.018352 | 0.024618 | 0.031983 | 2.2 | 0.04 Other | | 1.874 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2517.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34059 ave 39712 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3275 0 -76497.855 0 -76497.855 822.43502 3277 0 -76497.855 0 -76497.855 822.43418 Loop time of 0.0345334 on 32 procs for 2 steps with 8640 atoms 57.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76497.8553914 -76497.8553914 -76497.8553914 Force two-norm initial, final = 9.73056e-05 6.73635e-05 Force max component initial, final = 1.41015e-05 1.53928e-05 Final line search alpha, max atom move = 1 1.53928e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013042 | 0.018224 | 0.020194 | 1.9 | 52.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014012 | 0.0031498 | 0.0078762 | 4.2 | 9.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 9.6634e-06 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01315 | | | 38.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2500.62 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3277 0 -76497.855 0 -76497.855 822.43418 152119.73 3300 0 -76498.064 0 -76498.064 34.732457 152163.01 3400 0 -76498.066 0 -76498.066 0.42272135 152164.89 3500 0 -76498.066 0 -76498.066 -1.4925942 152164.93 3600 0 -76498.066 0 -76498.066 0.18176794 152165.1 3700 0 -76498.066 0 -76498.066 -0.024878176 152164.99 3800 0 -76498.067 0 -76498.067 -1.186064 152165.08 3900 0 -76498.067 0 -76498.067 -0.073254813 152165.02 4000 0 -76498.067 0 -76498.067 -0.12746287 152165.1 4100 0 -76498.067 0 -76498.067 0.32176924 152165.09 4200 0 -76498.067 0 -76498.067 0.030688758 152165.1 4300 0 -76498.067 0 -76498.067 -0.32120367 152165.15 4400 0 -76498.067 0 -76498.067 -0.94738034 152165.18 4500 0 -76498.067 0 -76498.067 0.22627589 152165.14 4600 0 -76498.067 0 -76498.067 2.3572615 152165.05 4700 0 -76498.067 0 -76498.067 0.0020444863 152165.18 4800 0 -76498.067 0 -76498.067 0.0036378863 152165.19 4900 0 -76498.067 0 -76498.067 -0.27822654 152165.21 5000 0 -76498.067 0 -76498.067 -0.66502149 152165.28 5100 0 -76498.067 0 -76498.067 0.40952638 152165.22 5200 0 -76498.067 0 -76498.067 -0.046763646 152165.25 5300 0 -76498.067 0 -76498.067 0.085165555 152165.24 5400 0 -76498.067 0 -76498.067 -1.0282346 152165.31 5500 0 -76498.067 0 -76498.067 -0.013844998 152165.27 5600 0 -76498.067 0 -76498.067 -0.48041584 152165.29 5700 0 -76498.067 0 -76498.067 0.29011962 152165.24 5800 0 -76498.067 0 -76498.067 0.09527593 152165.26 5900 0 -76498.068 0 -76498.068 -0.017396832 152165.28 6000 0 -76498.068 0 -76498.068 -0.84537986 152165.33 6100 0 -76498.068 0 -76498.068 0.26924321 152165.27 6200 0 -76498.068 0 -76498.068 0.54943923 152165.26 6300 0 -76498.068 0 -76498.068 0.3118768 152165.42 6400 0 -76498.068 0 -76498.068 0.12056851 152165.32 6500 0 -76498.068 0 -76498.068 0.60769452 152165.29 6600 0 -76498.068 0 -76498.068 -1.4201461 152165.4 6700 0 -76498.068 0 -76498.068 -0.6486561 152165.36 6800 0 -76498.068 0 -76498.068 -0.0070491872 152165.33 6900 0 -76498.068 0 -76498.068 -0.066041871 152165.33 7000 0 -76498.068 0 -76498.068 -0.30126114 152165.34 7100 0 -76498.068 0 -76498.068 0.93865113 152165.28 7200 0 -76498.068 0 -76498.068 0.025304868 152165.33 7300 0 -76498.068 0 -76498.068 -0.0039284533 152165.33 7400 0 -76498.068 0 -76498.068 0.61583318 152165.28 7500 0 -76498.068 0 -76498.068 -0.062952366 152165.32 7600 0 -76498.068 0 -76498.068 -0.0038959871 152165.32 7700 0 -76498.068 0 -76498.068 0.45098621 152165.29 7800 0 -76498.068 0 -76498.068 -0.27951796 152165.33 7900 0 -76498.068 0 -76498.068 1.6915718 152165.23 8000 0 -76498.068 0 -76498.068 0.015432994 152165.31 8100 0 -76498.068 0 -76498.068 -0.0079809189 152165.31 8200 0 -76498.068 0 -76498.068 0.017972518 152165.31 8300 0 -76498.068 0 -76498.068 0.24021527 152165.3 8400 0 -76498.068 0 -76498.068 -0.014049618 152165.31 8500 0 -76498.068 0 -76498.068 0.011618758 152165.31 8600 0 -76498.068 0 -76498.068 -0.0057384078 152165.31 8700 0 -76498.068 0 -76498.068 -0.053567779 152165.31 8800 0 -76498.068 0 -76498.068 0.47719018 152165.28 8900 0 -76498.068 0 -76498.068 -0.22574381 152165.32 9000 0 -76498.068 0 -76498.068 -0.039659794 152165.31 9100 0 -76498.068 0 -76498.068 -0.47880505 152165.33 9200 0 -76498.068 0 -76498.068 0.22131308 152165.29 9300 0 -76498.068 0 -76498.068 -0.030579123 152165.31 9400 0 -76498.068 0 -76498.068 -0.12417934 152165.31 9500 0 -76498.068 0 -76498.068 -0.0028478027 152165.31 9600 0 -76498.068 0 -76498.068 -0.5242732 152165.33 9700 0 -76498.068 0 -76498.068 -0.90116817 152165.35 9800 0 -76498.068 0 -76498.068 0.047956227 152165.3 9900 0 -76498.068 0 -76498.068 0.035209144 152165.3 10000 0 -76498.068 0 -76498.068 -0.41418299 152165.32 10100 0 -76498.068 0 -76498.068 -0.022216946 152165.3 10200 0 -76498.068 0 -76498.068 0.013151724 152165.3 10300 0 -76498.068 0 -76498.068 -0.045564365 152165.3 10400 0 -76498.068 0 -76498.068 0.077367772 152165.3 10500 0 -76498.068 0 -76498.068 -0.75591608 152165.34 10600 0 -76498.068 0 -76498.068 -0.24137141 152165.31 10700 0 -76498.068 0 -76498.068 -0.034739148 152165.3 10800 0 -76498.068 0 -76498.068 -0.097102112 152165.3 10900 0 -76498.068 0 -76498.068 0.012468087 152165.3 11000 0 -76498.068 0 -76498.068 -0.039470248 152165.3 11100 0 -76498.068 0 -76498.068 0.0027243985 152165.3 11200 0 -76498.068 0 -76498.068 0.69254221 152165.26 11300 0 -76498.068 0 -76498.068 0.016821495 152165.3 11400 0 -76498.068 0 -76498.068 -0.042318375 152165.3 11500 0 -76498.068 0 -76498.068 0.011719761 152165.3 11600 0 -76498.068 0 -76498.068 0.00036489239 152165.29 11700 0 -76498.068 0 -76498.068 -0.12607469 152165.3 11800 0 -76498.068 0 -76498.068 -0.15908507 152165.3 11900 0 -76498.068 0 -76498.068 0.032045811 152165.29 12000 0 -76498.068 0 -76498.068 0.012587892 152165.29 12100 0 -76498.068 0 -76498.068 0.24365582 152165.27 12200 0 -76498.068 0 -76498.068 0.084900821 152165.29 12300 0 -76498.068 0 -76498.068 -0.17645941 152165.3 12400 0 -76498.068 0 -76498.068 -0.00035146413 152165.29 12500 0 -76498.068 0 -76498.068 -0.0024925137 152165.29 12600 0 -76498.068 0 -76498.068 -0.04813203 152165.29 12700 0 -76498.068 0 -76498.068 0.052706073 152165.29 12800 0 -76498.068 0 -76498.068 0.10600372 152165.28 12900 0 -76498.068 0 -76498.068 0.0052808696 152165.29 13000 0 -76498.068 0 -76498.068 0.0079642089 152165.29 13100 0 -76498.068 0 -76498.068 -0.00063600165 152165.29 13200 0 -76498.068 0 -76498.068 0.0042850043 152165.29 13300 0 -76498.068 0 -76498.068 -0.07733771 152165.29 13400 0 -76498.068 0 -76498.068 0.00553014 152165.29 13500 0 -76498.068 0 -76498.068 -0.16472666 152165.3 13600 0 -76498.068 0 -76498.068 0.071045482 152165.28 13700 0 -76498.068 0 -76498.068 -0.021096268 152165.29 13800 0 -76498.068 0 -76498.068 0.00010219426 152165.29 13900 0 -76498.068 0 -76498.068 0.10950132 152165.28 14000 0 -76498.068 0 -76498.068 0.0024618809 152165.29 14100 0 -76498.068 0 -76498.068 0.0041352574 152165.29 14200 0 -76498.068 0 -76498.068 0.0071193091 152165.29 14300 0 -76498.068 0 -76498.068 -0.00010364012 152165.29 14400 0 -76498.068 0 -76498.068 0.042639944 152165.29 14500 0 -76498.068 0 -76498.068 0.19672924 152165.28 14600 0 -76498.068 0 -76498.068 -0.010004389 152165.29 14700 0 -76498.068 0 -76498.068 -0.0029492915 152165.29 14800 0 -76498.068 0 -76498.068 0.0071068468 152165.29 14900 0 -76498.068 0 -76498.068 -0.030274332 152165.29 15000 0 -76498.068 0 -76498.068 -0.027659363 152165.29 15100 0 -76498.068 0 -76498.068 0.03048448 152165.29 15200 0 -76498.068 0 -76498.068 -0.00073373573 152165.29 15300 0 -76498.068 0 -76498.068 -0.011096828 152165.29 15400 0 -76498.068 0 -76498.068 0.20113442 152165.28 15500 0 -76498.068 0 -76498.068 -0.0021169785 152165.29 15600 0 -76498.068 0 -76498.068 -0.0043828184 152165.29 15700 0 -76498.068 0 -76498.068 0.003861764 152165.29 15800 0 -76498.068 0 -76498.068 -0.24415059 152165.3 15900 0 -76498.068 0 -76498.068 -0.0003578296 152165.29 16000 0 -76498.068 0 -76498.068 -0.024940699 152165.29 16100 0 -76498.068 0 -76498.068 -0.21000634 152165.3 16200 0 -76498.068 0 -76498.068 0.021902702 152165.29 16300 0 -76498.068 0 -76498.068 -0.090135714 152165.29 16400 0 -76498.068 0 -76498.068 0.0018085326 152165.29 16500 0 -76498.068 0 -76498.068 0.0028709639 152165.29 16600 0 -76498.068 0 -76498.068 0.039619561 152165.28 16700 0 -76498.068 0 -76498.068 0.05273657 152165.28 16800 0 -76498.068 0 -76498.068 -0.11641608 152165.29 16900 0 -76498.068 0 -76498.068 -0.015128741 152165.29 17000 0 -76498.068 0 -76498.068 -0.0042668996 152165.29 17100 0 -76498.068 0 -76498.068 -0.09640946 152165.29 17200 0 -76498.068 0 -76498.068 0.1062848 152165.28 17300 0 -76498.068 0 -76498.068 -0.13478233 152165.29 17400 0 -76498.068 0 -76498.068 -0.0074578532 152165.29 17500 0 -76498.068 0 -76498.068 -0.013211875 152165.29 17600 0 -76498.068 0 -76498.068 -0.21680496 152165.3 17700 0 -76498.068 0 -76498.068 0.00074832781 152165.29 17800 0 -76498.068 0 -76498.068 0.0057814655 152165.29 17900 0 -76498.068 0 -76498.068 0.037824978 152165.28 18000 0 -76498.068 0 -76498.068 0.052672012 152165.28 18100 0 -76498.068 0 -76498.068 0.058659423 152165.28 18200 0 -76498.068 0 -76498.068 0.30570397 152165.27 18300 0 -76498.068 0 -76498.068 0.27273639 152165.27 18400 0 -76498.068 0 -76498.068 9.4262804e-05 152165.29 18500 0 -76498.068 0 -76498.068 -0.26656142 152165.3 18600 0 -76498.068 0 -76498.068 0.082099946 152165.28 18700 0 -76498.068 0 -76498.068 0.2982054 152165.27 18800 0 -76498.068 0 -76498.068 -0.017137702 152165.29 18900 0 -76498.068 0 -76498.068 -0.013780074 152165.29 19000 0 -76498.068 0 -76498.068 -0.0078136238 152165.29 19100 0 -76498.068 0 -76498.068 -0.11797251 152165.29 19200 0 -76498.068 0 -76498.068 0.040674161 152165.28 19300 0 -76498.068 0 -76498.068 0.025230134 152165.28 19400 0 -76498.068 0 -76498.068 0.037244096 152165.28 19500 0 -76498.068 0 -76498.068 0.081172027 152165.28 19600 0 -76498.068 0 -76498.068 0.027095704 152165.28 19700 0 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-76498.068 0.024375452 152165.28 32500 0 -76498.068 0 -76498.068 0.025274716 152165.28 32600 0 -76498.068 0 -76498.068 -0.12756007 152165.29 32700 0 -76498.068 0 -76498.068 -0.010580451 152165.28 32800 0 -76498.068 0 -76498.068 0.0022572899 152165.28 32900 0 -76498.068 0 -76498.068 -0.017928852 152165.28 33000 0 -76498.068 0 -76498.068 0.0014190534 152165.28 33100 0 -76498.068 0 -76498.068 0.016355221 152165.28 33200 0 -76498.068 0 -76498.068 -0.0033589805 152165.28 33277 0 -76498.068 0 -76498.068 -0.1525502 152165.29 Loop time of 407.393 on 32 procs for 30000 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -76497.8553914 -76498.0679945 -76498.0679945 Force two-norm initial, final = 354.522 0.0260395 Force max component initial, final = 338.768 0.0176405 Final line search alpha, max atom move = 1 0.0176405 Iterations, force evaluations = 30000 82771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.33 | 298.03 | 324.77 | 182.2 | 73.16 Neigh | 15.563 | 34.105 | 40.846 | 145.6 | 8.37 Comm | 26.408 | 54.274 | 126.57 | 493.2 | 13.32 Output | 0.028613 | 0.029534 | 0.031086 | 0.3 | 0.01 Modify | 0.11522 | 0.15253 | 0.19154 | 5.8 | 0.04 Other | | 20.8 | | | 5.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497.38 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 18984 Dangerous builds = 13238 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33277 0 -76498.068 0 -76498.068 -0.1525502 152165.29 33300 0 -76498.068 0 -76498.068 -0.0045392719 152165.28 33400 0 -76498.068 0 -76498.068 0.0027099978 152165.28 33500 0 -76498.068 0 -76498.068 -0.050555741 152165.28 33600 0 -76498.068 0 -76498.068 -0.05689113 152165.28 33700 0 -76498.068 0 -76498.068 -0.42565375 152165.3 33800 0 -76498.068 0 -76498.068 0.041836974 152165.28 33900 0 -76498.068 0 -76498.068 -0.0029121833 152165.28 34000 0 -76498.068 0 -76498.068 0.091082593 152165.28 34100 0 -76498.068 0 -76498.068 0.02258421 152165.28 34200 0 -76498.068 0 -76498.068 0.010550949 152165.28 34300 0 -76498.068 0 -76498.068 -0.0057948259 152165.28 34400 0 -76498.068 0 -76498.068 -0.0089112049 152165.28 34500 0 -76498.068 0 -76498.068 0.0092063697 152165.28 34600 0 -76498.068 0 -76498.068 0.075964707 152165.27 34700 0 -76498.068 0 -76498.068 -0.00025097578 152165.28 34800 0 -76498.068 0 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-0.00044273402 152165.28 44000 0 -76498.068 0 -76498.068 -0.031704379 152165.28 44100 0 -76498.068 0 -76498.068 0.00041950683 152165.28 44200 0 -76498.068 0 -76498.068 0.028460978 152165.28 44300 0 -76498.068 0 -76498.068 -0.044249218 152165.28 44400 0 -76498.068 0 -76498.068 -0.011151605 152165.28 44500 0 -76498.068 0 -76498.068 -0.011691873 152165.28 44600 0 -76498.068 0 -76498.068 -0.051820767 152165.28 44700 0 -76498.068 0 -76498.068 -0.0059171942 152165.28 44800 0 -76498.068 0 -76498.068 -0.0055409521 152165.28 44900 0 -76498.068 0 -76498.068 -0.00012404444 152165.28 45000 0 -76498.068 0 -76498.068 0.092711476 152165.27 45100 0 -76498.068 0 -76498.068 -0.003390528 152165.28 45200 0 -76498.068 0 -76498.068 -0.007749037 152165.28 45300 0 -76498.068 0 -76498.068 0.0074843692 152165.28 45400 0 -76498.068 0 -76498.068 0.00094404687 152165.28 45500 0 -76498.068 0 -76498.068 -0.017322846 152165.28 45600 0 -76498.068 0 -76498.068 0.0083215286 152165.28 45700 0 -76498.068 0 -76498.068 -0.12362443 152165.28 45800 0 -76498.068 0 -76498.068 0.016846385 152165.28 45900 0 -76498.068 0 -76498.068 0.0050239719 152165.28 46000 0 -76498.068 0 -76498.068 0.050118484 152165.28 46100 0 -76498.068 0 -76498.068 0.0023237398 152165.28 46200 0 -76498.068 0 -76498.068 0.041950797 152165.28 46300 0 -76498.068 0 -76498.068 0.11977215 152165.27 46334 0 -76498.068 0 -76498.068 -0.00013844359 152165.28 Loop time of 148.088 on 32 procs for 13057 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.0679945 -76498.0679957 -76498.0679957 Force two-norm initial, final = 0.0260486 7.74566e-05 Force max component initial, final = 0.0176594 1.9197e-05 Final line search alpha, max atom move = 1 1.9197e-05 Iterations, force evaluations = 13057 30954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.151 | 110.72 | 121.31 | 119.8 | 74.77 Neigh | 4.1632 | 9.1299 | 10.937 | 75.4 | 6.17 Comm | 9.492 | 20.093 | 46.789 | 301.0 | 13.57 Output | 0.012688 | 0.013027 | 0.014033 | 0.2 | 0.01 Modify | 0.042619 | 0.056571 | 0.070969 | 3.7 | 0.04 Other | | 8.073 | | | 5.45 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2497.38 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34073.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090344 Ave neighs/atom = 126.197 Neighbor list builds = 5082 Dangerous builds = 3160 print "GAMMA: $a $b ${ener}" GAMMA: 4 9 -76498.0679957414 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 10*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-10y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76365.029 0 -76365.029 -15.338057 100 0 -76483.109 0 -76483.109 -3821.3545 200 0 -76495.383 0 -76495.383 -3836.9845 300 0 -76497.917 0 -76497.917 -266.05005 400 0 -76498.157 0 -76498.157 303.35019 500 0 -76498.212 0 -76498.212 383.1982 600 0 -76498.258 0 -76498.258 644.10616 700 0 -76498.266 0 -76498.266 622.40043 800 0 -76498.269 0 -76498.269 631.66281 900 0 -76498.272 0 -76498.272 649.55735 1000 0 -76498.274 0 -76498.274 668.56895 1100 0 -76498.28 0 -76498.28 742.70504 1200 0 -76498.282 0 -76498.282 740.40918 1300 0 -76498.283 0 -76498.283 762.00181 1400 0 -76498.283 0 -76498.283 772.77353 1500 0 -76498.283 0 -76498.283 778.43297 1600 0 -76498.284 0 -76498.284 781.04074 1700 0 -76498.284 0 -76498.284 787.16019 1800 0 -76498.284 0 -76498.284 790.54404 1900 0 -76498.284 0 -76498.284 791.25321 2000 0 -76498.284 0 -76498.284 795.64597 2100 0 -76498.284 0 -76498.284 797.1909 2200 0 -76498.284 0 -76498.284 798.30448 2300 0 -76498.284 0 -76498.284 801.78805 2400 0 -76498.284 0 -76498.284 810.27816 2500 0 -76498.284 0 -76498.284 812.29376 2600 0 -76498.284 0 -76498.284 816.04021 2700 0 -76498.284 0 -76498.284 816.06862 2800 0 -76498.284 0 -76498.284 816.08432 2900 0 -76498.284 0 -76498.284 816.11512 3000 0 -76498.284 0 -76498.284 816.20792 3100 0 -76498.284 0 -76498.284 816.67117 3200 0 -76498.284 0 -76498.284 816.57043 3300 0 -76498.284 0 -76498.284 816.56344 3400 0 -76498.284 0 -76498.284 816.5101 3500 0 -76498.284 0 -76498.284 816.49872 3600 0 -76498.284 0 -76498.284 816.48347 3700 0 -76498.284 0 -76498.284 816.44822 3800 0 -76498.284 0 -76498.284 816.44501 3900 0 -76498.284 0 -76498.284 816.43766 4000 0 -76498.284 0 -76498.284 816.43141 4100 0 -76498.284 0 -76498.284 816.41757 4200 0 -76498.284 0 -76498.284 816.41861 4300 0 -76498.284 0 -76498.284 816.41742 4400 0 -76498.284 0 -76498.284 816.41047 4446 0 -76498.284 0 -76498.284 816.4113 Loop time of 80.095 on 32 procs for 4446 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76365.0290518 -76498.2841519 -76498.2841519 Force two-norm initial, final = 47.4815 9.12795e-05 Force max component initial, final = 4.11688 2.12937e-05 Final line search alpha, max atom move = 1 2.12937e-05 Iterations, force evaluations = 4446 18678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.381 | 65.87 | 73.149 | 111.1 | 82.24 Neigh | 0.001642 | 0.0036462 | 0.004508 | 1.5 | 0.00 Comm | 5.3248 | 11.551 | 27.545 | 238.0 | 14.42 Output | 0.0042379 | 0.0043354 | 0.0046635 | 0.1 | 0.01 Modify | 0.027482 | 0.035233 | 0.043701 | 2.4 | 0.04 Other | | 2.631 | | | 3.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34062 ave 39713 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089984 Ave neighs/atom = 126.156 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4446 0 -76498.284 0 -76498.284 816.4113 4480 0 -76498.284 0 -76498.284 816.40597 Loop time of 0.72164 on 32 procs for 34 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2841519 -76498.2841519 -76498.2841519 Force two-norm initial, final = 9.12795e-05 9.68271e-05 Force max component initial, final = 2.12937e-05 5.99672e-06 Final line search alpha, max atom move = 1 5.99672e-06 Iterations, force evaluations = 34 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42593 | 0.58784 | 0.65025 | 10.4 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0461 | 0.10129 | 0.2465 | 23.1 | 14.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024819 | 0.00032074 | 0.00048161 | 0.3 | 0.04 Other | | 0.03219 | | | 4.46 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2509.75 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090392 Ave neighs/atom = 126.203 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4480 0 -76498.284 0 -76498.284 816.40597 152119.73 4500 0 -76498.489 0 -76498.489 39.320308 152162.53 4600 0 -76498.493 0 -76498.493 -1.5444387 152165.19 4700 0 -76498.493 0 -76498.493 1.7303311 152164.95 4800 0 -76498.493 0 -76498.493 4.4622704 152164.9 4900 0 -76498.494 0 -76498.494 -0.20609783 152165.12 5000 0 -76498.494 0 -76498.494 2.3650289 152165.47 5100 0 -76498.494 0 -76498.494 0.18433172 152165.23 5200 0 -76498.494 0 -76498.494 0.088844779 152165.28 5300 0 -76498.494 0 -76498.494 0.96608836 152165.24 5400 0 -76498.494 0 -76498.494 -0.30213096 152165.31 5500 0 -76498.494 0 -76498.494 -2.4587671 152165.42 5600 0 -76498.494 0 -76498.494 1.1349291 152165.24 5700 0 -76498.495 0 -76498.495 3.2993309 152165.39 5800 0 -76498.495 0 -76498.495 -0.27666464 152165.58 5900 0 -76498.495 0 -76498.495 0.86215189 152165.52 6000 0 -76498.495 0 -76498.495 -0.083847915 152165.57 6100 0 -76498.495 0 -76498.495 -1.228113 152165.65 6200 0 -76498.495 0 -76498.495 -0.00025337765 152165.58 6300 0 -76498.495 0 -76498.495 0.53191732 152165.57 6400 0 -76498.495 0 -76498.495 1.1177565 152165.53 6500 0 -76498.495 0 -76498.495 -0.19602426 152165.62 6600 0 -76498.495 0 -76498.495 -0.62649486 152165.66 6700 0 -76498.495 0 -76498.495 -1.5024716 152165.83 6800 0 -76498.495 0 -76498.495 -2.50358 152165.88 6900 0 -76498.495 0 -76498.495 -0.026479698 152165.74 7000 0 -76498.495 0 -76498.495 -0.018726454 152165.71 7100 0 -76498.495 0 -76498.495 -0.026198159 152165.72 7200 0 -76498.495 0 -76498.495 -0.0035588028 152165.72 7300 0 -76498.495 0 -76498.495 -0.7363001 152165.74 7400 0 -76498.495 0 -76498.495 0.64944102 152165.66 7500 0 -76498.495 0 -76498.495 0.4762965 152165.66 7600 0 -76498.495 0 -76498.495 -0.64915248 152165.72 7700 0 -76498.495 0 -76498.495 0.25776225 152165.67 7800 0 -76498.495 0 -76498.495 -0.00064158748 152165.68 7900 0 -76498.495 0 -76498.495 1.695344 152165.61 8000 0 -76498.495 0 -76498.495 -0.36247529 152165.69 8100 0 -76498.495 0 -76498.495 -0.1668254 152165.68 8200 0 -76498.495 0 -76498.495 1.1805821 152165.61 8300 0 -76498.495 0 -76498.495 -0.010722911 152165.67 8400 0 -76498.495 0 -76498.495 -0.026700999 152165.67 8500 0 -76498.495 0 -76498.495 -0.10434745 152165.67 8600 0 -76498.495 0 -76498.495 -1.5158685 152165.75 8700 0 -76498.495 0 -76498.495 -0.030319602 152165.66 8800 0 -76498.495 0 -76498.495 -0.17879863 152165.67 8900 0 -76498.495 0 -76498.495 -0.007742909 152165.66 9000 0 -76498.495 0 -76498.495 -0.012134814 152165.66 9100 0 -76498.495 0 -76498.495 0.3118062 152165.64 9200 0 -76498.495 0 -76498.495 1.5954601 152165.62 9300 0 -76498.495 0 -76498.495 0.053462343 152165.64 9400 0 -76498.495 0 -76498.495 0.62191337 152165.61 9500 0 -76498.495 0 -76498.495 0.0049206106 152165.65 9600 0 -76498.495 0 -76498.495 -0.023630525 152165.65 9700 0 -76498.495 0 -76498.495 -0.071523739 152165.65 9800 0 -76498.495 0 -76498.495 0.06854976 152165.64 9900 0 -76498.495 0 -76498.495 -0.027840905 152165.64 10000 0 -76498.495 0 -76498.495 -0.030285567 152165.64 10100 0 -76498.495 0 -76498.495 -0.088447077 152165.64 10200 0 -76498.495 0 -76498.495 -0.12733487 152165.64 10300 0 -76498.495 0 -76498.495 -0.11665856 152165.64 10400 0 -76498.495 0 -76498.495 -0.25578084 152165.65 10500 0 -76498.495 0 -76498.495 -0.020122215 152165.64 10600 0 -76498.495 0 -76498.495 -0.02573483 152165.64 10700 0 -76498.495 0 -76498.495 -0.1790567 152165.64 10800 0 -76498.495 0 -76498.495 -0.033063294 152165.64 10900 0 -76498.495 0 -76498.495 -0.055807851 152165.64 11000 0 -76498.495 0 -76498.495 -0.0394915 152165.64 11100 0 -76498.495 0 -76498.495 -0.10146739 152165.64 11200 0 -76498.495 0 -76498.495 -0.16407205 152165.64 11300 0 -76498.495 0 -76498.495 -0.064268318 152165.64 11400 0 -76498.495 0 -76498.495 -0.16749618 152165.64 11500 0 -76498.495 0 -76498.495 -0.074613067 152165.63 11600 0 -76498.495 0 -76498.495 -0.022351135 152165.64 11700 0 -76498.495 0 -76498.495 -0.13736419 152165.64 11800 0 -76498.495 0 -76498.495 -0.010339519 152165.64 11900 0 -76498.495 0 -76498.495 -0.034202072 152165.64 12000 0 -76498.495 0 -76498.495 -0.023575122 152165.64 12100 0 -76498.495 0 -76498.495 -0.10341702 152165.64 12200 0 -76498.495 0 -76498.495 -0.058958587 152165.64 12300 0 -76498.495 0 -76498.495 -0.10534548 152165.64 12400 0 -76498.495 0 -76498.495 -0.024979043 152165.64 12500 0 -76498.495 0 -76498.495 -0.012905738 152165.64 12600 0 -76498.495 0 -76498.495 -0.077031427 152165.64 12700 0 -76498.495 0 -76498.495 -0.024348584 152165.64 12800 0 -76498.495 0 -76498.495 -0.022670768 152165.64 12900 0 -76498.495 0 -76498.495 -0.17007212 152165.64 13000 0 -76498.495 0 -76498.495 -0.032502972 152165.64 13100 0 -76498.495 0 -76498.495 -0.10683642 152165.64 13200 0 -76498.495 0 -76498.495 -0.033706968 152165.64 13300 0 -76498.495 0 -76498.495 -0.023892328 152165.64 13400 0 -76498.495 0 -76498.495 -0.043600241 152165.64 13500 0 -76498.495 0 -76498.495 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-76498.495 -0.055295622 152165.62 33620 0 -76498.495 0 -76498.495 8.2184813e-05 152165.62 Loop time of 372.275 on 32 procs for 29140 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.2841519 -76498.4954274 -76498.4954274 Force two-norm initial, final = 353.314 9.59897e-05 Force max component initial, final = 337.397 2.67775e-05 Final line search alpha, max atom move = 1 2.67775e-05 Iterations, force evaluations = 29140 69999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.96 | 256.57 | 275.02 | 134.1 | 68.92 Neigh | 22.525 | 49.532 | 59.286 | 175.9 | 13.31 Comm | 24.476 | 47.971 | 109.22 | 445.5 | 12.89 Output | 0.028307 | 0.028812 | 0.03108 | 0.3 | 0.01 Modify | 0.10323 | 0.13068 | 0.15982 | 4.4 | 0.04 Other | | 18.04 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.88 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 27556 Dangerous builds = 23349 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33620 0 -76498.495 0 -76498.495 8.2184813e-05 152165.62 33700 0 -76498.495 0 -76498.495 0.01581856 152165.61 33800 0 -76498.495 0 -76498.495 -0.052775917 152165.62 33900 0 -76498.495 0 -76498.495 0.0080998647 152165.62 34000 0 -76498.495 0 -76498.495 0.0011886528 152165.62 34100 0 -76498.495 0 -76498.495 0.059193162 152165.61 34200 0 -76498.495 0 -76498.495 0.0036790793 152165.62 34224 0 -76498.495 0 -76498.495 -0.0002741983 152165.62 Loop time of 7.15207 on 32 procs for 604 steps with 8640 atoms 77.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.4954274 -76498.4954274 -76498.4954274 Force two-norm initial, final = 9.59903e-05 9.76223e-05 Force max component initial, final = 2.67615e-05 3.327e-05 Final line search alpha, max atom move = 1 3.327e-05 Iterations, force evaluations = 604 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9866 | 5.1472 | 5.6351 | 25.4 | 71.97 Neigh | 0.20896 | 0.45993 | 0.55075 | 17.0 | 6.43 Comm | 0.44658 | 0.92969 | 2.1599 | 64.7 | 13.00 Output | 0.00058818 | 0.0006287 | 0.00075483 | 0.1 | 0.01 Modify | 0.0020576 | 0.0026937 | 0.003355 | 0.7 | 0.04 Other | | 0.612 | | | 8.56 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2506.88 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34074 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090368 Ave neighs/atom = 126.2 Neighbor list builds = 256 Dangerous builds = 164 print "GAMMA: $a $b ${ener}" GAMMA: 4 10 -76498.4954273709 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 11*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-11y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76358.639 0 -76358.639 391.06896 100 0 -76486.229 0 -76486.229 -4023.621 200 0 -76497.13 0 -76497.13 -2775.6658 300 0 -76498.29 0 -76498.29 -587.68483 400 0 -76498.387 0 -76498.387 -389.84716 500 0 -76498.571 0 -76498.571 86.129094 600 0 -76498.606 0 -76498.606 221.57488 700 0 -76498.62 0 -76498.62 250.15765 800 0 -76498.67 0 -76498.67 700.95292 900 0 -76498.671 0 -76498.671 704.86057 1000 0 -76498.672 0 -76498.672 719.93342 1100 0 -76498.673 0 -76498.673 732.8875 1200 0 -76498.674 0 -76498.674 767.80444 1300 0 -76498.674 0 -76498.674 773.78676 1400 0 -76498.674 0 -76498.674 774.9839 1500 0 -76498.674 0 -76498.674 795.29236 1600 0 -76498.674 0 -76498.674 796.29542 1700 0 -76498.674 0 -76498.674 800.12242 1800 0 -76498.674 0 -76498.674 800.17291 1900 0 -76498.675 0 -76498.675 801.62398 2000 0 -76498.675 0 -76498.675 804.14399 2100 0 -76498.675 0 -76498.675 807.73008 2200 0 -76498.675 0 -76498.675 808.38101 2300 0 -76498.675 0 -76498.675 808.97364 2400 0 -76498.675 0 -76498.675 809.08325 2500 0 -76498.675 0 -76498.675 809.49707 2600 0 -76498.675 0 -76498.675 809.89232 2700 0 -76498.675 0 -76498.675 812.03333 2800 0 -76498.675 0 -76498.675 811.77477 2900 0 -76498.675 0 -76498.675 811.7531 3000 0 -76498.675 0 -76498.675 811.73453 3100 0 -76498.675 0 -76498.675 811.66667 3200 0 -76498.675 0 -76498.675 811.58354 3300 0 -76498.675 0 -76498.675 811.57126 3400 0 -76498.675 0 -76498.675 811.57222 3500 0 -76498.675 0 -76498.675 811.53745 3600 0 -76498.675 0 -76498.675 811.51488 3700 0 -76498.675 0 -76498.675 811.51566 3800 0 -76498.675 0 -76498.675 811.51215 3900 0 -76498.675 0 -76498.675 811.49767 4000 0 -76498.675 0 -76498.675 811.48174 4100 0 -76498.675 0 -76498.675 811.47235 4200 0 -76498.675 0 -76498.675 811.46934 4300 0 -76498.675 0 -76498.675 811.46335 4400 0 -76498.675 0 -76498.675 811.4658 4409 0 -76498.675 0 -76498.675 811.46632 Loop time of 87.3517 on 32 procs for 4409 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76358.6385138 -76498.6747811 -76498.6747811 Force two-norm initial, final = 56.6635 8.70309e-05 Force max component initial, final = 4.74017 1.86012e-05 Final line search alpha, max atom move = 1 1.86012e-05 Iterations, force evaluations = 4409 20384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.542 | 71.866 | 79.786 | 116.5 | 82.27 Neigh | 0.0016398 | 0.0036494 | 0.0045149 | 1.5 | 0.00 Comm | 5.8427 | 12.655 | 30.178 | 248.7 | 14.49 Output | 0.0043223 | 0.0043875 | 0.0046644 | 0.1 | 0.01 Modify | 0.028824 | 0.037819 | 0.047059 | 2.5 | 0.04 Other | | 2.784 | | | 3.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2507.25 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 4 8 12 Neighs: 34057.5 ave 39711 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4409 0 -76498.675 0 -76498.675 811.46632 4411 0 -76498.675 0 -76498.675 811.46556 Loop time of 0.0335515 on 32 procs for 2 steps with 8640 atoms 59.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76498.6747811 -76498.6747811 -76498.6747811 Force two-norm initial, final = 8.70309e-05 9.86033e-05 Force max component initial, final = 1.86012e-05 3.33852e-05 Final line search alpha, max atom move = 1 3.33852e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01313 | 0.018227 | 0.020273 | 1.9 | 54.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013611 | 0.0031977 | 0.0077994 | 4.1 | 9.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 1.0215e-05 | 1.6689e-05 | 0.1 | 0.03 Other | | 0.01212 | | | 36.11 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2525 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090427 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4411 0 -76498.675 0 -76498.675 811.46556 152119.73 4500 0 -76498.882 0 -76498.882 -1.4227985 152164.98 4600 0 -76498.883 0 -76498.883 -2.1143343 152164.97 4700 0 -76498.883 0 -76498.883 -5.6449897 152165.15 4800 0 -76498.883 0 -76498.883 1.2573144 152164.86 4900 0 -76498.883 0 -76498.883 2.98342 152164.76 5000 0 -76498.884 0 -76498.884 -0.0047050638 152165.05 5100 0 -76498.884 0 -76498.884 0.023220055 152165.06 5200 0 -76498.884 0 -76498.884 -0.11925006 152165.07 5300 0 -76498.884 0 -76498.884 0.16496052 152165.06 5400 0 -76498.884 0 -76498.884 7.6985216 152164.68 5500 0 -76498.884 0 -76498.884 -7.2377376 152165.78 5600 0 -76498.884 0 -76498.884 0.011799787 152165.4 5700 0 -76498.884 0 -76498.884 -0.059383112 152165.41 5800 0 -76498.884 0 -76498.884 0.40797524 152165.39 5900 0 -76498.884 0 -76498.884 0.2307761 152165.4 6000 0 -76498.884 0 -76498.884 0.18642958 152165.4 6100 0 -76498.884 0 -76498.884 1.3642936 152165.31 6200 0 -76498.884 0 -76498.884 0.52896051 152165.4 6300 0 -76498.884 0 -76498.884 0.36411396 152165.4 6400 0 -76498.884 0 -76498.884 0.27451848 152165.41 6500 0 -76498.884 0 -76498.884 0.4867361 152165.39 6600 0 -76498.884 0 -76498.884 0.30542046 152165.41 6700 0 -76498.884 0 -76498.884 0.62075155 152165.39 6800 0 -76498.884 0 -76498.884 0.26354875 152165.42 6900 0 -76498.884 0 -76498.884 1.3596249 152165.33 7000 0 -76498.884 0 -76498.884 0.25137275 152165.44 7100 0 -76498.884 0 -76498.884 -0.96899479 152165.5 7200 0 -76498.884 0 -76498.884 0.23509335 152165.45 7300 0 -76498.884 0 -76498.884 0.15330651 152165.45 7400 0 -76498.884 0 -76498.884 0.051964084 152165.46 7500 0 -76498.884 0 -76498.884 -0.20378211 152165.46 7600 0 -76498.884 0 -76498.884 -0.42996085 152165.44 7700 0 -76498.884 0 -76498.884 -0.15269762 152165.45 7800 0 -76498.884 0 -76498.884 0.018871676 152165.44 7900 0 -76498.884 0 -76498.884 -0.022747244 152165.44 8000 0 -76498.884 0 -76498.884 0.50493359 152165.41 8100 0 -76498.884 0 -76498.884 -0.13130645 152165.45 8200 0 -76498.884 0 -76498.884 0.033297117 152165.44 8300 0 -76498.884 0 -76498.884 -0.32186477 152165.45 8400 0 -76498.884 0 -76498.884 -0.0078026805 152165.45 8500 0 -76498.884 0 -76498.884 1.2225371 152165.38 8600 0 -76498.884 0 -76498.884 0.71497443 152165.4 8700 0 -76498.884 0 -76498.884 0.16387184 152165.43 8800 0 -76498.884 0 -76498.884 -1.8097062 152165.54 8900 0 -76498.884 0 -76498.884 0.73451393 152165.39 9000 0 -76498.884 0 -76498.884 0.24703747 152165.42 9100 0 -76498.884 0 -76498.884 0.00062497654 152165.43 9200 0 -76498.884 0 -76498.884 -0.050762695 152165.43 9300 0 -76498.884 0 -76498.884 0.020832161 152165.43 9400 0 -76498.884 0 -76498.884 -0.033778665 152165.43 9500 0 -76498.884 0 -76498.884 -0.010366784 152165.43 9600 0 -76498.885 0 -76498.885 -0.093576536 152165.43 9700 0 -76498.885 0 -76498.885 -0.0066724857 152165.43 9800 0 -76498.885 0 -76498.885 0.015915643 152165.42 9900 0 -76498.885 0 -76498.885 0.27355029 152165.41 10000 0 -76498.885 0 -76498.885 -0.28689447 152165.44 10100 0 -76498.885 0 -76498.885 -0.19094576 152165.43 10200 0 -76498.885 0 -76498.885 -0.08507235 152165.43 10300 0 -76498.885 0 -76498.885 0.28138795 152165.41 10400 0 -76498.885 0 -76498.885 -0.14653586 152165.43 10500 0 -76498.885 0 -76498.885 0.026887156 152165.42 10600 0 -76498.885 0 -76498.885 -0.01287756 152165.43 10700 0 -76498.885 0 -76498.885 -0.10202327 152165.42 10800 0 -76498.885 0 -76498.885 0.01133994 152165.42 10900 0 -76498.885 0 -76498.885 0.09073392 152165.41 11000 0 -76498.885 0 -76498.885 -0.13292989 152165.43 11100 0 -76498.885 0 -76498.885 0.29558335 152165.4 11200 0 -76498.885 0 -76498.885 0.012962234 152165.42 11300 0 -76498.885 0 -76498.885 -0.084768725 152165.42 11400 0 -76498.885 0 -76498.885 -0.0053909676 152165.41 11500 0 -76498.885 0 -76498.885 0.030396513 152165.41 11600 0 -76498.885 0 -76498.885 0.12013524 152165.41 11700 0 -76498.885 0 -76498.885 0.00090233913 152165.41 11800 0 -76498.885 0 -76498.885 0.048123904 152165.41 11900 0 -76498.885 0 -76498.885 0.34210272 152165.4 12000 0 -76498.885 0 -76498.885 -0.032712201 152165.42 12100 0 -76498.885 0 -76498.885 -1.0193975 152165.47 12200 0 -76498.885 0 -76498.885 -0.0033519549 152165.41 12300 0 -76498.885 0 -76498.885 0.0018165807 152165.41 12400 0 -76498.885 0 -76498.885 0.58838171 152165.38 12500 0 -76498.885 0 -76498.885 0.030626735 152165.41 12600 0 -76498.885 0 -76498.885 0.015901133 152165.41 12700 0 -76498.885 0 -76498.885 0.037457807 152165.41 12800 0 -76498.885 0 -76498.885 0.16270467 152165.4 12900 0 -76498.885 0 -76498.885 0.01976306 152165.42 13000 0 -76498.885 0 -76498.885 0.06741959 152165.41 13100 0 -76498.885 0 -76498.885 0.012923832 152165.41 13200 0 -76498.885 0 -76498.885 0.028935639 152165.41 13300 0 -76498.885 0 -76498.885 0.051595244 152165.41 13400 0 -76498.885 0 -76498.885 0.029026061 152165.41 13500 0 -76498.885 0 -76498.885 0.046667724 152165.41 13600 0 -76498.885 0 -76498.885 0.13388318 152165.4 13700 0 -76498.885 0 -76498.885 0.056643278 152165.41 13800 0 -76498.885 0 -76498.885 0.022781566 152165.41 13900 0 -76498.885 0 -76498.885 0.020377194 152165.41 14000 0 -76498.885 0 -76498.885 0.03502997 152165.41 14100 0 -76498.885 0 -76498.885 0.057173586 152165.4 14200 0 -76498.885 0 -76498.885 0.043561475 152165.41 14300 0 -76498.885 0 -76498.885 0.014215141 152165.41 14400 0 -76498.885 0 -76498.885 0.012991412 152165.41 14500 0 -76498.885 0 -76498.885 0.025954753 152165.41 14600 0 -76498.885 0 -76498.885 0.057693774 152165.41 14700 0 -76498.885 0 -76498.885 0.02417617 152165.41 14800 0 -76498.885 0 -76498.885 0.038316275 152165.41 14900 0 -76498.885 0 -76498.885 0.10177225 152165.41 15000 0 -76498.885 0 -76498.885 -0.044130688 152165.41 15100 0 -76498.885 0 -76498.885 -0.035481528 152165.41 15200 0 -76498.885 0 -76498.885 -0.1182046 152165.42 15300 0 -76498.885 0 -76498.885 -0.093664291 152165.42 15400 0 -76498.885 0 -76498.885 -0.014738277 152165.41 15500 0 -76498.885 0 -76498.885 -0.15367742 152165.42 15600 0 -76498.885 0 -76498.885 -0.068666882 152165.41 15700 0 -76498.885 0 -76498.885 -0.041634658 152165.41 15800 0 -76498.885 0 -76498.885 -0.030053845 152165.41 15900 0 -76498.885 0 -76498.885 -0.017073455 152165.41 16000 0 -76498.885 0 -76498.885 -0.018991344 152165.41 16100 0 -76498.885 0 -76498.885 -0.058247087 152165.41 16200 0 -76498.885 0 -76498.885 -0.0010607693 152165.41 16300 0 -76498.885 0 -76498.885 0.087296081 152165.41 16400 0 -76498.885 0 -76498.885 -0.15906767 152165.42 16500 0 -76498.885 0 -76498.885 -0.026490496 152165.41 16600 0 -76498.885 0 -76498.885 -0.095903846 152165.41 16700 0 -76498.885 0 -76498.885 -0.14801303 152165.42 16800 0 -76498.885 0 -76498.885 -0.09351796 152165.41 16900 0 -76498.885 0 -76498.885 -0.043298714 152165.41 17000 0 -76498.885 0 -76498.885 -0.16656786 152165.42 17100 0 -76498.885 0 -76498.885 -0.03645443 152165.41 17200 0 -76498.885 0 -76498.885 -0.17681011 152165.42 17300 0 -76498.885 0 -76498.885 -0.14831618 152165.42 17400 0 -76498.885 0 -76498.885 -0.19552119 152165.42 17500 0 -76498.885 0 -76498.885 -0.079985536 152165.41 17600 0 -76498.885 0 -76498.885 -0.11698503 152165.42 17700 0 -76498.885 0 -76498.885 -0.060292096 152165.41 17800 0 -76498.885 0 -76498.885 -0.28017451 152165.43 17900 0 -76498.885 0 -76498.885 -0.14734128 152165.42 18000 0 -76498.885 0 -76498.885 -0.025748031 152165.41 18100 0 -76498.885 0 -76498.885 -0.093326869 152165.41 18200 0 -76498.885 0 -76498.885 -0.13259421 152165.42 18300 0 -76498.885 0 -76498.885 -0.04998801 152165.41 18400 0 -76498.885 0 -76498.885 -0.04351654 152165.41 18500 0 -76498.885 0 -76498.885 -0.086593013 152165.41 18600 0 -76498.885 0 -76498.885 -0.12922514 152165.42 18700 0 -76498.885 0 -76498.885 -0.19793174 152165.42 18800 0 -76498.885 0 -76498.885 -0.067012339 152165.41 18900 0 -76498.885 0 -76498.885 -0.11944117 152165.42 19000 0 -76498.885 0 -76498.885 -0.028230348 152165.41 19100 0 -76498.885 0 -76498.885 -0.087983714 152165.41 19200 0 -76498.885 0 -76498.885 -0.23771165 152165.42 19300 0 -76498.885 0 -76498.885 -0.049164771 152165.41 19400 0 -76498.885 0 -76498.885 -0.018165369 152165.41 19500 0 -76498.885 0 -76498.885 -0.044821902 152165.41 19600 0 -76498.885 0 -76498.885 -0.021851922 152165.41 19700 0 -76498.885 0 -76498.885 -0.018722438 152165.41 19800 0 -76498.885 0 -76498.885 -0.12834898 152165.42 19900 0 -76498.885 0 -76498.885 -0.14666621 152165.42 20000 0 -76498.885 0 -76498.885 -0.20964774 152165.42 20100 0 -76498.885 0 -76498.885 -0.036297575 152165.41 20200 0 -76498.885 0 -76498.885 -0.077957207 152165.41 20300 0 -76498.885 0 -76498.885 -0.25401174 152165.42 20400 0 -76498.885 0 -76498.885 -0.042939255 152165.41 20500 0 -76498.885 0 -76498.885 -0.13530345 152165.42 20600 0 -76498.885 0 -76498.885 -0.069141445 152165.41 20700 0 -76498.885 0 -76498.885 -0.14929777 152165.42 20750 0 -76456.182 0 -76456.182 -400.32739 152165.41 Loop time of 221.94 on 32 procs for 16339 steps with 8640 atoms 79.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.6747811 -76498.8846524 -76456.1822981 Force two-norm initial, final = 352.161 67.4314 Force max component initial, final = 336.141 46.8925 Final line search alpha, max atom move = 0.00012207 0.00572418 Iterations, force evaluations = 16339 40514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.64 | 149.48 | 159.59 | 92.0 | 67.35 Neigh | 15.045 | 33.106 | 39.585 | 144.0 | 14.92 Comm | 15.088 | 28.51 | 62.956 | 328.1 | 12.85 Output | 0.015556 | 0.015979 | 0.017349 | 0.2 | 0.01 Modify | 0.0605 | 0.077287 | 0.09709 | 3.4 | 0.03 Other | | 10.75 | | | 4.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34059.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089895 Ave neighs/atom = 126.145 Neighbor list builds = 18402 Dangerous builds = 15076 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20750 0 -76498.885 0 -76498.885 -0.025072536 152165.41 20800 0 -76498.885 0 -76498.885 0.14424266 152165.4 20900 0 -76498.885 0 -76498.885 0.026292546 152165.41 21000 0 -76498.885 0 -76498.885 -0.1894796 152165.42 21100 0 -76498.885 0 -76498.885 -0.24197833 152165.42 21200 0 -76498.885 0 -76498.885 0.042019439 152165.41 21300 0 -76498.885 0 -76498.885 0.11914052 152165.4 21400 0 -76498.885 0 -76498.885 -0.0065542618 152165.41 21500 0 -76498.885 0 -76498.885 -0.018221123 152165.41 21600 0 -76498.885 0 -76498.885 -0.82912687 152165.45 21700 0 -76498.885 0 -76498.885 -0.015777355 152165.41 21800 0 -76498.885 0 -76498.885 0.013030204 152165.41 21900 0 -76498.885 0 -76498.885 0.2924018 152165.39 22000 0 -76498.885 0 -76498.885 0.15354204 152165.4 22098 0 -76498.885 0 -76498.885 -0.75377175 152165.45 Loop time of 18.8497 on 32 procs for 1348 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76498.8846524 -76498.8846565 -76498.8846565 Force two-norm initial, final = 0.00918982 0.125808 Force max component initial, final = 0.00598016 0.0832788 Final line search alpha, max atom move = 4.55863e-06 3.79637e-07 Iterations, force evaluations = 1348 3871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 13.894 | 15.187 | 40.7 | 73.71 Neigh | 0.6064 | 1.3358 | 1.5975 | 28.9 | 7.09 Comm | 1.2431 | 2.5417 | 5.7772 | 104.2 | 13.48 Output | 0.0012116 | 0.0012511 | 0.0013554 | 0.1 | 0.01 Modify | 0.0055978 | 0.0074031 | 0.0098078 | 1.2 | 0.04 Other | | 1.07 | | | 5.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2522 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34075.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090427 Ave neighs/atom = 126.207 Neighbor list builds = 742 Dangerous builds = 492 print "GAMMA: $a $b ${ener}" GAMMA: 4 11 -76498.8846565425 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 12*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-12y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76349.601 0 -76349.601 938.48054 100 0 -76488.765 0 -76488.765 -4035.4205 200 0 -76497.647 0 -76497.647 -2413.1646 300 0 -76498.755 0 -76498.755 -314.25286 400 0 -76498.805 0 -76498.805 -282.99968 500 0 -76498.892 0 -76498.892 -52.658268 600 0 -76498.929 0 -76498.929 19.292247 700 0 -76498.97 0 -76498.97 216.97657 800 0 -76498.998 0 -76498.998 335.41624 900 0 -76499.006 0 -76499.006 393.13473 1000 0 -76499.029 0 -76499.029 758.02545 1100 0 -76499.03 0 -76499.03 767.15257 1200 0 -76499.03 0 -76499.03 770.54668 1300 0 -76499.03 0 -76499.03 775.77143 1400 0 -76499.03 0 -76499.03 780.37328 1500 0 -76499.03 0 -76499.03 781.59253 1600 0 -76499.03 0 -76499.03 784.44766 1700 0 -76499.03 0 -76499.03 786.37382 1800 0 -76499.03 0 -76499.03 787.71616 1900 0 -76499.03 0 -76499.03 799.15527 2000 0 -76499.03 0 -76499.03 799.78356 2100 0 -76499.03 0 -76499.03 800.95966 2200 0 -76499.03 0 -76499.03 811.09774 2300 0 -76499.03 0 -76499.03 805.44067 2400 0 -76499.03 0 -76499.03 805.46349 2500 0 -76499.03 0 -76499.03 805.5053 2600 0 -76499.03 0 -76499.03 805.71297 2700 0 -76499.03 0 -76499.03 805.73172 2800 0 -76499.03 0 -76499.03 805.79774 2900 0 -76499.03 0 -76499.03 805.80081 2907 0 -76499.03 0 -76499.03 805.79939 Loop time of 59.484 on 32 procs for 2907 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76349.6009277 -76499.0301742 -76499.0301742 Force two-norm initial, final = 70.3039 8.30465e-05 Force max component initial, final = 6.81571 2.15123e-05 Final line search alpha, max atom move = 1 2.15123e-05 Iterations, force evaluations = 2907 13845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.065 | 48.722 | 54.066 | 95.5 | 81.91 Neigh | 0.0016437 | 0.0036507 | 0.0045149 | 1.5 | 0.01 Comm | 4.0462 | 8.6458 | 20.396 | 203.4 | 14.53 Output | 0.0027928 | 0.0028808 | 0.0031278 | 0.1 | 0.00 Modify | 0.020456 | 0.026099 | 0.031244 | 1.9 | 0.04 Other | | 2.084 | | | 3.50 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2511.62 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34056.8 ave 39724 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089816 Ave neighs/atom = 126.136 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2907 0 -76499.03 0 -76499.03 805.79939 2909 0 -76499.03 0 -76499.03 805.80023 Loop time of 0.0349632 on 32 procs for 2 steps with 8640 atoms 57.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.0301742 -76499.0301742 -76499.0301742 Force two-norm initial, final = 8.30465e-05 8.11759e-05 Force max component initial, final = 2.15123e-05 3.1888e-05 Final line search alpha, max atom move = 1 3.1888e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013229 | 0.018315 | 0.020362 | 1.9 | 52.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014577 | 0.0032453 | 0.007766 | 4.0 | 9.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 1.0483e-05 | 1.5497e-05 | 0.1 | 0.03 Other | | 0.01339 | | | 38.30 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2538.75 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.3 ave 39754 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090441 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2909 0 -76499.03 0 -76499.03 805.80023 152119.73 3000 0 -76499.237 0 -76499.237 1.6498318 152164.33 3100 0 -76499.237 0 -76499.237 -13.278234 152165.18 3200 0 -76499.237 0 -76499.237 0.023549505 152164.48 3300 0 -76499.237 0 -76499.237 -0.76199534 152164.68 3400 0 -76499.237 0 -76499.237 1.135877 152164.58 3500 0 -76499.237 0 -76499.237 3.3548617 152164.46 3600 0 -76499.238 0 -76499.238 -3.8275782 152165.05 3700 0 -76499.238 0 -76499.238 -0.2356925 152164.85 3800 0 -76499.238 0 -76499.238 0.019097582 152164.86 3900 0 -76499.238 0 -76499.238 0.37033108 152164.86 4000 0 -76499.238 0 -76499.238 0.017166162 152165.09 4100 0 -76499.238 0 -76499.238 0.16228035 152165.09 4200 0 -76499.238 0 -76499.238 -0.044491231 152165.07 4300 0 -76499.238 0 -76499.238 1.8980778 152165.01 4400 0 -76499.238 0 -76499.238 0.17519054 152165.12 4500 0 -76499.238 0 -76499.238 -0.0018895476 152165.14 4600 0 -76499.238 0 -76499.238 -0.16728549 152165.14 4700 0 -76499.238 0 -76499.238 0.0052520719 152165.14 4800 0 -76499.238 0 -76499.238 0.19690845 152165.14 4900 0 -76499.238 0 -76499.238 -0.42745559 152165.18 5000 0 -76499.238 0 -76499.238 4.2383344 152165.2 5100 0 -76499.238 0 -76499.238 -0.17760726 152165.41 5200 0 -76499.238 0 -76499.238 0.28511445 152165.32 5300 0 -76499.238 0 -76499.238 1.3820618 152165.23 5400 0 -76499.238 0 -76499.238 -1.0123302 152165.36 5500 0 -76499.238 0 -76499.238 0.08961297 152165.29 5600 0 -76499.238 0 -76499.238 -0.31618568 152165.31 5700 0 -76499.238 0 -76499.238 -0.34864185 152165.31 5800 0 -76499.239 0 -76499.239 -5.9519812 152165.59 5900 0 -76499.239 0 -76499.239 0.029704057 152165.27 6000 0 -76499.239 0 -76499.239 0.6569606 152165.24 6100 0 -76499.239 0 -76499.239 -0.039950739 152165.27 6200 0 -76499.239 0 -76499.239 0.1173131 152165.26 6300 0 -76499.239 0 -76499.239 -0.21153967 152165.28 6400 0 -76499.239 0 -76499.239 -0.0044312867 152165.26 6500 0 -76499.239 0 -76499.239 -0.038491669 152165.26 6600 0 -76499.239 0 -76499.239 -0.018419347 152165.26 6700 0 -76499.239 0 -76499.239 0.16586416 152165.25 6800 0 -76499.239 0 -76499.239 0.19422985 152165.25 6900 0 -76499.239 0 -76499.239 -0.026391224 152165.26 7000 0 -76499.239 0 -76499.239 -0.016412573 152165.26 7100 0 -76499.239 0 -76499.239 -0.017132598 152165.26 7200 0 -76499.239 0 -76499.239 0.16512918 152165.25 7300 0 -76499.239 0 -76499.239 -0.04064855 152165.26 7400 0 -76499.239 0 -76499.239 -0.47893891 152165.28 7500 0 -76499.239 0 -76499.239 0.038339418 152165.25 7600 0 -76499.239 0 -76499.239 -0.013807245 152165.25 7700 0 -76499.239 0 -76499.239 -0.045733493 152165.25 7800 0 -76499.239 0 -76499.239 -0.015871478 152165.25 7900 0 -76499.239 0 -76499.239 -0.97420483 152165.3 8000 0 -76499.239 0 -76499.239 -0.041373911 152165.25 8100 0 -76499.239 0 -76499.239 0.37853245 152165.22 8200 0 -76499.239 0 -76499.239 0.027236251 152165.24 8300 0 -76499.239 0 -76499.239 -0.17910183 152165.25 8400 0 -76499.239 0 -76499.239 -0.021569834 152165.25 8500 0 -76499.239 0 -76499.239 0.062727165 152165.24 8600 0 -76499.239 0 -76499.239 -0.48086371 152165.27 8700 0 -76499.239 0 -76499.239 -0.43695318 152165.27 8800 0 -76499.239 0 -76499.239 0.069864083 152165.24 8900 0 -76499.239 0 -76499.239 0.1000464 152165.24 9000 0 -76499.239 0 -76499.239 0.036814311 152165.24 9100 0 -76499.239 0 -76499.239 -0.18835558 152165.26 9200 0 -76499.239 0 -76499.239 0.048412989 152165.24 9300 0 -76499.239 0 -76499.239 -0.064742033 152165.25 9400 0 -76499.239 0 -76499.239 0.0029040831 152165.24 9500 0 -76499.239 0 -76499.239 0.026525261 152165.24 9600 0 -76499.239 0 -76499.239 1.686526 152165.14 9700 0 -76499.239 0 -76499.239 -0.029852575 152165.24 9800 0 -76499.239 0 -76499.239 0.10242556 152165.23 9805 0 -76499.239 0 -76499.239 1.5507001 152165.16 Loop time of 111.162 on 32 procs for 6896 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.0301742 -76499.2385634 -76499.2385634 Force two-norm initial, final = 350.984 0.259349 Force max component initial, final = 334.818 0.184243 Final line search alpha, max atom move = 2.40637e-06 4.43356e-07 Iterations, force evaluations = 6896 22300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.226 | 80.549 | 87.792 | 91.2 | 72.46 Neigh | 4.4229 | 9.7452 | 11.649 | 78.2 | 8.77 Comm | 7.428 | 14.975 | 33.323 | 243.7 | 13.47 Output | 0.0068066 | 0.0069799 | 0.0074863 | 0.1 | 0.01 Modify | 0.03217 | 0.044003 | 0.060649 | 3.7 | 0.04 Other | | 5.842 | | | 5.26 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2535.5 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.9 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090462 Ave neighs/atom = 126.211 Neighbor list builds = 5412 Dangerous builds = 4020 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9805 0 -76499.239 0 -76499.239 1.5507001 152165.16 9900 0 -76499.239 0 -76499.239 -0.056559764 152165.24 9958 0 -76499.239 0 -76499.239 -0.054192649 152165.24 Loop time of 2.22689 on 32 procs for 153 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.2385634 -76499.2385646 -76499.2385646 Force two-norm initial, final = 0.259339 0.0452203 Force max component initial, final = 0.184134 0.034619 Final line search alpha, max atom move = 2.37722e-05 8.22969e-07 Iterations, force evaluations = 153 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.5853 | 1.7259 | 12.9 | 71.19 Neigh | 0.086522 | 0.19075 | 0.22806 | 10.9 | 8.57 Comm | 0.14006 | 0.28984 | 0.66061 | 35.1 | 13.02 Output | 9.4175e-05 | 0.00010492 | 0.00011396 | 0.0 | 0.00 Modify | 0.00062585 | 0.00087819 | 0.0012262 | 0.5 | 0.04 Other | | 0.16 | | | 7.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2535.5 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 8 16 Neighs: 34076.9 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090462 Ave neighs/atom = 126.211 Neighbor list builds = 106 Dangerous builds = 81 print "GAMMA: $a $b ${ener}" GAMMA: 4 12 -76499.2385646402 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 13*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-13y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76338.058 0 -76338.058 1558.5767 100 0 -76490.41 0 -76490.41 -4029.5764 200 0 -76498.505 0 -76498.505 -2003.8513 300 0 -76498.911 0 -76498.911 -1161.4581 400 0 -76499.048 0 -76499.048 -841.73134 500 0 -76499.106 0 -76499.106 -681.04706 600 0 -76499.237 0 -76499.237 -247.37083 700 0 -76499.249 0 -76499.249 -200.13543 800 0 -76499.306 0 -76499.306 107.36641 900 0 -76499.335 0 -76499.335 373.73733 1000 0 -76499.341 0 -76499.341 448.88985 1100 0 -76499.344 0 -76499.344 494.80322 1200 0 -76499.346 0 -76499.346 603.7678 1300 0 -76499.352 0 -76499.352 779.96241 1400 0 -76499.352 0 -76499.352 782.74075 1500 0 -76499.352 0 -76499.352 783.72617 1600 0 -76499.352 0 -76499.352 808.39709 1700 0 -76499.352 0 -76499.352 806.78826 1800 0 -76499.352 0 -76499.352 805.94757 1900 0 -76499.352 0 -76499.352 805.52578 2000 0 -76499.352 0 -76499.352 804.69047 2100 0 -76499.352 0 -76499.352 803.2607 2200 0 -76499.352 0 -76499.352 802.7157 2300 0 -76499.352 0 -76499.352 801.98666 2400 0 -76499.352 0 -76499.352 801.6668 2500 0 -76499.352 0 -76499.352 801.49248 2600 0 -76499.352 0 -76499.352 801.4045 2700 0 -76499.352 0 -76499.352 801.2152 2800 0 -76499.352 0 -76499.352 801.16924 2869 0 -76499.352 0 -76499.352 801.1546 Loop time of 49.4689 on 32 procs for 2869 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76338.0582935 -76499.3524435 -76499.3524435 Force two-norm initial, final = 86.3685 7.40546e-05 Force max component initial, final = 9.3534 1.94998e-05 Final line search alpha, max atom move = 1 1.94998e-05 Iterations, force evaluations = 2869 11569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.215 | 40.618 | 45.098 | 87.2 | 82.11 Neigh | 0.0016422 | 0.0036526 | 0.004513 | 1.5 | 0.01 Comm | 3.336 | 7.1866 | 16.998 | 185.0 | 14.53 Output | 0.0027049 | 0.0027624 | 0.0029747 | 0.1 | 0.01 Modify | 0.016707 | 0.021543 | 0.026555 | 1.8 | 0.04 Other | | 1.636 | | | 3.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2512.88 ave 2962 max 1500 min Histogram: 4 4 0 0 0 0 0 0 12 12 Neighs: 34056 ave 39724 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089792 Ave neighs/atom = 126.133 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2869 0 -76499.352 0 -76499.352 801.1546 2870 0 -76499.352 0 -76499.352 801.15483 Loop time of 0.0253942 on 32 procs for 1 steps with 8640 atoms 50.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.3524435 -76499.3524435 -76499.3524435 Force two-norm initial, final = 7.40546e-05 9.5319e-05 Force max component initial, final = 1.94998e-05 2.82416e-05 Final line search alpha, max atom move = 1 2.82416e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080268 | 0.011192 | 0.012481 | 1.5 | 44.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084138 | 0.0019856 | 0.004884 | 3.3 | 7.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.7667e-06 | 1.0014e-05 | 0.1 | 0.02 Other | | 0.01221 | | | 48.08 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2558.62 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34076.2 ave 39751 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2870 0 -76499.352 0 -76499.352 801.15483 152119.73 2900 0 -76499.557 0 -76499.557 -0.42723696 152164.12 3000 0 -76499.558 0 -76499.558 0.71439491 152164.2 3100 0 -76499.558 0 -76499.558 0.36285211 152164.2 3200 0 -76499.558 0 -76499.558 -1.8342951 152164.49 3300 0 -76499.558 0 -76499.558 0.032441463 152164.46 3400 0 -76499.558 0 -76499.558 2.6479798 152164.28 3500 0 -76499.558 0 -76499.558 -0.75874568 152164.47 3600 0 -76499.559 0 -76499.559 2.5551954 152164.38 3700 0 -76499.559 0 -76499.559 -0.3754657 152164.57 3800 0 -76499.559 0 -76499.559 1.0300265 152164.54 3900 0 -76499.559 0 -76499.559 -2.4719661 152164.74 4000 0 -76499.559 0 -76499.559 -0.012187169 152164.6 4100 0 -76499.559 0 -76499.559 0.16045122 152164.64 4200 0 -76499.559 0 -76499.559 -0.16292562 152164.66 4300 0 -76499.559 0 -76499.559 0.74889733 152164.62 4400 0 -76499.559 0 -76499.559 0.29056945 152164.64 4500 0 -76499.559 0 -76499.559 -0.28771741 152164.69 4600 0 -76499.559 0 -76499.559 0.38949086 152164.66 4700 0 -76499.559 0 -76499.559 0.19809752 152164.68 4800 0 -76499.559 0 -76499.559 0.13556389 152164.68 4900 0 -76499.559 0 -76499.559 -0.047071731 152164.77 5000 0 -76499.559 0 -76499.559 0.074545413 152164.81 5100 0 -76499.559 0 -76499.559 0.28983963 152164.79 5200 0 -76499.559 0 -76499.559 0.0015537213 152164.81 5300 0 -76499.559 0 -76499.559 -0.12278227 152164.85 5400 0 -76499.559 0 -76499.559 -0.073439779 152164.84 5500 0 -76499.559 0 -76499.559 0.11063947 152164.84 5600 0 -76499.559 0 -76499.559 0.00073963792 152164.84 5700 0 -76499.559 0 -76499.559 0.32342345 152164.83 5800 0 -76499.559 0 -76499.559 -0.66574134 152164.89 5900 0 -76499.559 0 -76499.559 -0.090080117 152165.23 6000 0 -76499.559 0 -76499.559 -0.42984299 152165.25 6100 0 -76499.559 0 -76499.559 0.033383403 152165.22 6200 0 -76499.559 0 -76499.559 0.14956746 152165.21 6300 0 -76499.559 0 -76499.559 -0.1323028 152165.22 6400 0 -76499.559 0 -76499.559 1.2270786 152165.14 6500 0 -76499.559 0 -76499.559 -0.11933114 152165.05 6600 0 -76499.559 0 -76499.559 -0.33418363 152165.05 6700 0 -76499.559 0 -76499.559 -0.091440044 152165.04 6800 0 -76499.559 0 -76499.559 -1.7418322 152165.13 6900 0 -76499.559 0 -76499.559 0.0072342963 152165.04 7000 0 -76499.559 0 -76499.559 -0.08856629 152165.04 7100 0 -76499.559 0 -76499.559 -0.01111976 152165.04 7200 0 -76499.559 0 -76499.559 0.40235283 152165.01 7300 0 -76499.559 0 -76499.559 0.26575562 152165.02 7400 0 -76499.559 0 -76499.559 -3.9749887 152165.25 7500 0 -76499.559 0 -76499.559 0.26040101 152165.03 7600 0 -76499.559 0 -76499.559 -0.13964536 152165.05 7700 0 -76499.559 0 -76499.559 -0.01715092 152165.04 7800 0 -76499.559 0 -76499.559 -0.11736242 152165.05 7900 0 -76499.559 0 -76499.559 -0.46975662 152165.07 8000 0 -76499.559 0 -76499.559 0.080846387 152165.04 8100 0 -76499.559 0 -76499.559 -0.17345701 152165.06 8200 0 -76499.559 0 -76499.559 -0.020950485 152165.05 8300 0 -76499.559 0 -76499.559 0.25370645 152165.03 8400 0 -76499.559 0 -76499.559 -0.025307578 152165.05 8500 0 -76499.56 0 -76499.56 -0.0087427224 152165.05 8600 0 -76499.56 0 -76499.56 0.079071666 152165.04 8700 0 -76499.56 0 -76499.56 -0.21958883 152165.06 8800 0 -76499.56 0 -76499.56 0.058357894 152165.04 8900 0 -76499.56 0 -76499.56 -0.047262733 152165.05 9000 0 -76499.56 0 -76499.56 -0.053491639 152165.05 9100 0 -76499.56 0 -76499.56 0.42685674 152165.02 9200 0 -76499.56 0 -76499.56 0.033867861 152165.04 9300 0 -76499.56 0 -76499.56 0.0054807603 152165.05 9400 0 -76499.56 0 -76499.56 1.4145858 152164.97 9500 0 -76499.56 0 -76499.56 0.017266799 152165.05 9600 0 -76499.56 0 -76499.56 0.008821971 152165.04 9700 0 -76499.56 0 -76499.56 -0.020467201 152165.05 9800 0 -76499.56 0 -76499.56 -0.0059983103 152165.05 9900 0 -76499.56 0 -76499.56 0.15146259 152165.04 10000 0 -76499.56 0 -76499.56 1.0302467 152165 10100 0 -76499.56 0 -76499.56 0.30657261 152165.03 10200 0 -76499.56 0 -76499.56 0.018671566 152165.05 10300 0 -76499.56 0 -76499.56 0.0071121529 152165.05 10400 0 -76499.56 0 -76499.56 0.0060704969 152165.05 10500 0 -76499.56 0 -76499.56 0.020519822 152165.05 10600 0 -76499.56 0 -76499.56 -0.68070581 152165.09 10700 0 -76499.56 0 -76499.56 -0.0072056722 152165.05 10800 0 -76499.56 0 -76499.56 -0.022647337 152165.05 10900 0 -76499.56 0 -76499.56 -0.0065434419 152165.05 11000 0 -76499.56 0 -76499.56 -0.0019918823 152165.05 11100 0 -76499.56 0 -76499.56 0.0045867376 152165.05 11200 0 -76499.56 0 -76499.56 -0.8761065 152165.1 11300 0 -76499.56 0 -76499.56 0.0019955103 152165.05 11400 0 -76499.56 0 -76499.56 0.0045581699 152165.05 11500 0 -76499.56 0 -76499.56 0.016094361 152165.05 11600 0 -76499.56 0 -76499.56 0.0055412737 152165.05 11700 0 -76499.56 0 -76499.56 0.0027890418 152165.05 11800 0 -76499.56 0 -76499.56 0.012115102 152165.05 11900 0 -76499.56 0 -76499.56 0.0062808235 152165.05 12000 0 -76499.56 0 -76499.56 0.052774521 152165.05 12100 0 -76499.56 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-76499.56 0 -76499.56 -0.0035819336 152165.05 21700 0 -76499.56 0 -76499.56 0.10753811 152165.05 21800 0 -76499.56 0 -76499.56 -0.00010227411 152165.05 21900 0 -76499.56 0 -76499.56 0.32524411 152165.04 22000 0 -76499.56 0 -76499.56 -0.00061302579 152165.05 22100 0 -76499.56 0 -76499.56 -0.022993089 152165.05 22200 0 -76499.56 0 -76499.56 0.38139412 152165.03 22276 0 -76456.854 0 -76456.854 -400.65588 152165.05 Loop time of 273.541 on 32 procs for 19406 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.3524435 -76499.5595547 -76456.8539548 Force two-norm initial, final = 349.912 67.4835 Force max component initial, final = 333.646 46.9051 Final line search alpha, max atom move = 4.52596e-05 0.00212291 Iterations, force evaluations = 19406 55629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.23 | 199.85 | 217.44 | 146.9 | 73.06 Neigh | 10.236 | 22.575 | 26.95 | 119.1 | 8.25 Comm | 18.248 | 36.668 | 83.113 | 392.1 | 13.40 Output | 0.018863 | 0.019244 | 0.020794 | 0.2 | 0.01 Modify | 0.083972 | 0.11566 | 0.16355 | 6.4 | 0.04 Other | | 14.31 | | | 5.23 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2557.88 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34060.3 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089930 Ave neighs/atom = 126.149 Neighbor list builds = 12524 Dangerous builds = 8919 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22276 0 -76499.56 0 -76499.56 0.056541055 152165.05 22300 0 -76499.56 0 -76499.56 -0.0055027355 152165.05 22400 0 -76499.56 0 -76499.56 -0.082242194 152165.06 22500 0 -76499.56 0 -76499.56 -0.0015666238 152165.05 22600 0 -76499.56 0 -76499.56 0.13101074 152165.05 22700 0 -76499.56 0 -76499.56 -0.069241463 152165.06 22800 0 -76499.56 0 -76499.56 -0.0015963682 152165.05 22900 0 -76499.56 0 -76499.56 0.015149628 152165.05 23000 0 -76499.56 0 -76499.56 -0.044840363 152165.06 23100 0 -76499.56 0 -76499.56 -0.00064929899 152165.05 23200 0 -76499.56 0 -76499.56 -0.05143659 152165.06 23300 0 -76499.56 0 -76499.56 -0.0061527092 152165.05 23400 0 -76499.56 0 -76499.56 0.0030526492 152165.05 23500 0 -76499.56 0 -76499.56 -0.0014520156 152165.05 23600 0 -76499.56 0 -76499.56 -0.02731151 152165.06 23700 0 -76499.56 0 -76499.56 -0.0055111791 152165.05 23800 0 -76499.56 0 -76499.56 -0.033182533 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-0.00077196902 152165.05 37100 0 -76499.56 0 -76499.56 -0.0023289683 152165.05 37200 0 -76499.56 0 -76499.56 -0.00052488412 152165.05 37300 0 -76499.56 0 -76499.56 0.0075304149 152165.05 37400 0 -76499.56 0 -76499.56 0.10075601 152165.05 37500 0 -76499.56 0 -76499.56 -0.0079494118 152165.05 37600 0 -76499.56 0 -76499.56 -0.020439573 152165.05 37700 0 -76499.56 0 -76499.56 -0.0038557619 152165.05 37800 0 -76499.56 0 -76499.56 0.012611372 152165.05 37900 0 -76499.56 0 -76499.56 -0.004527457 152165.05 38000 0 -76499.56 0 -76499.56 0.031924253 152165.05 38100 0 -76499.56 0 -76499.56 -0.0017687156 152165.05 38200 0 -76499.56 0 -76499.56 0.0070659528 152165.05 38300 0 -76499.56 0 -76499.56 0.01089447 152165.05 38400 0 -76499.56 0 -76499.56 -0.009168623 152165.05 38500 0 -76499.56 0 -76499.56 -0.0015421921 152165.05 38600 0 -76499.56 0 -76499.56 -0.00027123395 152165.05 38700 0 -76499.56 0 -76499.56 0.052168369 152165.05 38800 0 -76499.56 0 -76499.56 -0.0011251914 152165.05 38900 0 -76499.56 0 -76499.56 -0.010053144 152165.05 39000 0 -76499.56 0 -76499.56 0.0012529833 152165.05 39100 0 -76499.56 0 -76499.56 -0.0028516615 152165.05 39200 0 -76499.56 0 -76499.56 -0.021357983 152165.05 39300 0 -76499.56 0 -76499.56 0.12763829 152165.05 39400 0 -76499.56 0 -76499.56 -0.161296 152165.06 39454 0 -76499.56 0 -76499.56 0.061882029 152165.05 Loop time of 203.123 on 32 procs for 17178 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.5595547 -76499.5595554 -76499.5595554 Force two-norm initial, final = 0.0147144 0.0120486 Force max component initial, final = 0.0134998 0.00926381 Final line search alpha, max atom move = 0.000118258 1.09552e-06 Iterations, force evaluations = 17178 42240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.5 | 151.09 | 165.2 | 135.8 | 74.38 Neigh | 6.1035 | 13.453 | 16.053 | 91.9 | 6.62 Comm | 13.342 | 27.424 | 62.671 | 343.6 | 13.50 Output | 0.021497 | 0.023131 | 0.025929 | 0.8 | 0.01 Modify | 0.063552 | 0.085008 | 0.11427 | 4.9 | 0.04 Other | | 11.05 | | | 5.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2557.88 ave 2962 max 1465 min Histogram: 4 4 0 0 0 0 0 0 4 20 Neighs: 34077 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 7464 Dangerous builds = 4768 print "GAMMA: $a $b ${ener}" GAMMA: 4 13 -76499.559555368 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 14*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-14y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76324.745 0 -76324.745 2143.676 100 0 -76491.636 0 -76491.636 -4026.6247 200 0 -76498.63 0 -76498.63 -2598.9583 300 0 -76499.019 0 -76499.019 -1775.1316 400 0 -76499.233 0 -76499.233 -1179.3476 500 0 -76499.432 0 -76499.432 -744.0847 600 0 -76499.465 0 -76499.465 -625.73714 700 0 -76499.587 0 -76499.587 -32.949032 800 0 -76499.616 0 -76499.616 236.52753 900 0 -76499.622 0 -76499.622 297.42547 1000 0 -76499.627 0 -76499.627 386.35578 1100 0 -76499.631 0 -76499.631 438.49897 1200 0 -76499.637 0 -76499.637 684.11453 1300 0 -76499.638 0 -76499.638 691.14242 1400 0 -76499.639 0 -76499.639 707.61006 1500 0 -76499.639 0 -76499.639 719.95552 1600 0 -76499.639 0 -76499.639 762.92706 1700 0 -76499.639 0 -76499.639 768.30798 1800 0 -76499.639 0 -76499.639 772.83578 1900 0 -76499.639 0 -76499.639 777.43393 2000 0 -76499.639 0 -76499.639 780.64438 2100 0 -76499.639 0 -76499.639 784.10781 2200 0 -76499.639 0 -76499.639 786.15356 2300 0 -76499.639 0 -76499.639 793.17664 2400 0 -76499.639 0 -76499.639 795.12897 2500 0 -76499.639 0 -76499.639 795.39244 2600 0 -76499.639 0 -76499.639 795.86938 2700 0 -76499.639 0 -76499.639 796.19354 2800 0 -76499.639 0 -76499.639 796.54558 2900 0 -76499.639 0 -76499.639 796.88393 3000 0 -76499.639 0 -76499.639 797.04457 3100 0 -76499.639 0 -76499.639 797.81307 3200 0 -76499.639 0 -76499.639 797.78273 3300 0 -76499.639 0 -76499.639 797.78537 3400 0 -76499.639 0 -76499.639 797.77901 3500 0 -76499.639 0 -76499.639 797.77401 3567 0 -76499.639 0 -76499.639 797.76771 Loop time of 63.0268 on 32 procs for 3567 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76324.7450646 -76499.6391563 -76499.6391563 Force two-norm initial, final = 102.292 9.92777e-05 Force max component initial, final = 11.8977 1.11132e-05 Final line search alpha, max atom move = 1 1.11132e-05 Iterations, force evaluations = 3567 14753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.387 | 51.802 | 57.471 | 97.9 | 82.19 Neigh | 0.001651 | 0.0036656 | 0.0045123 | 1.5 | 0.01 Comm | 4.265 | 9.1618 | 21.656 | 208.2 | 14.54 Output | 0.0033534 | 0.0034171 | 0.0036845 | 0.1 | 0.01 Modify | 0.021284 | 0.029026 | 0.039088 | 2.8 | 0.05 Other | | 2.027 | | | 3.22 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39718 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3567 0 -76499.639 0 -76499.639 797.76771 3568 0 -76499.639 0 -76499.639 797.77151 Loop time of 0.0254053 on 32 procs for 1 steps with 8640 atoms 56.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.6391563 -76499.6391563 -76499.6391563 Force two-norm initial, final = 9.92777e-05 9.51829e-05 Force max component initial, final = 1.11132e-05 1.18518e-05 Final line search alpha, max atom move = 1 1.18518e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080047 | 0.01123 | 0.012498 | 1.5 | 44.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082088 | 0.0019641 | 0.0048947 | 3.3 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 5.804e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01221 | | | 48.04 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39748 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3568 0 -76499.639 0 -76499.639 797.77151 152119.73 3600 0 -76499.842 0 -76499.842 0.22136702 152164.7 3700 0 -76499.844 0 -76499.844 0.33266066 152164.17 3800 0 -76499.844 0 -76499.844 0.40004552 152164.26 3900 0 -76499.844 0 -76499.844 1.0410864 152164.16 4000 0 -76499.844 0 -76499.844 0.05844806 152164.24 4100 0 -76499.844 0 -76499.844 -1.0230886 152164.37 4200 0 -76499.844 0 -76499.844 -0.068929428 152164.3 4300 0 -76499.844 0 -76499.844 0.86837099 152164.25 4400 0 -76499.844 0 -76499.844 -0.076392895 152164.31 4500 0 -76499.844 0 -76499.844 -0.4443837 152164.34 4600 0 -76499.844 0 -76499.844 -1.8352471 152164.43 4700 0 -76499.844 0 -76499.844 3.4347183 152164.2 4800 0 -76499.844 0 -76499.844 -1.4480574 152164.45 4900 0 -76499.845 0 -76499.845 -1.3131395 152164.69 5000 0 -76499.845 0 -76499.845 -0.2448875 152164.68 5100 0 -76499.845 0 -76499.845 0.044689858 152164.7 5200 0 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-76499.845 0.096181382 152164.93 14600 0 -76499.845 0 -76499.845 0.031590915 152164.94 14700 0 -76499.845 0 -76499.845 0.0032888369 152164.94 14800 0 -76499.845 0 -76499.845 -0.00340089 152164.94 14900 0 -76499.845 0 -76499.845 0.0024035396 152164.94 15000 0 -76499.845 0 -76499.845 0.0030192624 152164.94 15100 0 -76499.845 0 -76499.845 -0.11277204 152164.94 15200 0 -76499.845 0 -76499.845 -0.0025050686 152164.93 15300 0 -76499.845 0 -76499.845 0.055283097 152164.93 15400 0 -76499.845 0 -76499.845 1.4289399 152164.85 15500 0 -76499.845 0 -76499.845 -0.030888457 152164.91 15600 0 -76499.845 0 -76499.845 -0.0039248353 152164.91 15700 0 -76499.845 0 -76499.845 -0.0020096224 152164.91 15800 0 -76499.845 0 -76499.845 -0.25670892 152164.92 15900 0 -76499.845 0 -76499.845 0.027125938 152164.91 16000 0 -76499.845 0 -76499.845 0.49875322 152164.88 16100 0 -76499.845 0 -76499.845 -0.18681741 152164.92 16200 0 -76499.845 0 -76499.845 0.060286774 152164.91 16300 0 -76499.845 0 -76499.845 -0.021510803 152164.91 16400 0 -76499.845 0 -76499.845 -0.2369753 152164.92 16500 0 -76499.845 0 -76499.845 -0.11745384 152164.92 16600 0 -76499.845 0 -76499.845 -0.1759299 152164.92 16700 0 -76499.845 0 -76499.845 -0.077675914 152164.91 16800 0 -76499.845 0 -76499.845 0.17671726 152164.9 16900 0 -76499.845 0 -76499.845 -0.015745669 152164.91 17000 0 -76499.845 0 -76499.845 -0.034669822 152164.91 17100 0 -76499.845 0 -76499.845 0.054911268 152164.91 17200 0 -76499.845 0 -76499.845 -0.1057135 152164.92 17300 0 -76499.845 0 -76499.845 -0.44819467 152164.94 17400 0 -76499.845 0 -76499.845 0.050297048 152164.91 17500 0 -76499.845 0 -76499.845 -0.036510611 152164.91 17600 0 -76499.845 0 -76499.845 -0.19238322 152164.92 17700 0 -76499.845 0 -76499.845 0.0025565948 152164.91 17800 0 -76499.845 0 -76499.845 0.01621329 152164.91 17900 0 -76499.845 0 -76499.845 0.0010911771 152164.91 18000 0 -76499.845 0 -76499.845 -0.15322049 152164.92 18100 0 -76499.845 0 -76499.845 -0.025556333 152164.91 18200 0 -76499.845 0 -76499.845 -0.00065192709 152164.91 18300 0 -76499.845 0 -76499.845 0.0014418698 152164.91 18400 0 -76499.845 0 -76499.845 -0.0048686008 152164.91 18500 0 -76499.845 0 -76499.845 -0.094368246 152164.92 18600 0 -76499.845 0 -76499.845 -0.045194426 152164.91 18700 0 -76499.845 0 -76499.845 0.0005592836 152164.91 18800 0 -76499.845 0 -76499.845 0.0078982047 152164.91 18900 0 -76499.845 0 -76499.845 -0.13401474 152164.92 19000 0 -76499.845 0 -76499.845 0.08398653 152164.91 19100 0 -76499.845 0 -76499.845 0.056719433 152164.91 19200 0 -76499.845 0 -76499.845 -0.014590695 152164.91 19300 0 -76499.845 0 -76499.845 -0.10794262 152164.92 19400 0 -76499.845 0 -76499.845 0.010075415 152164.91 19500 0 -76499.845 0 -76499.845 0.019894655 152164.91 19600 0 -76499.845 0 -76499.845 -0.010396089 152164.91 19700 0 -76499.845 0 -76499.845 0.115225 152164.91 19753 0 -76499.845 0 -76499.845 -0.00066802623 152164.91 Loop time of 229.11 on 32 procs for 16185 steps with 8640 atoms 80.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.6391563 -76499.8450949 -76499.8450949 Force two-norm initial, final = 348.988 0.00361355 Force max component initial, final = 332.677 0.0028374 Final line search alpha, max atom move = 0.000976562 2.7709e-06 Iterations, force evaluations = 16185 42140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.07 | 154.66 | 165.22 | 93.6 | 67.51 Neigh | 15.403 | 33.814 | 40.268 | 145.5 | 14.76 Comm | 15.513 | 29.5 | 65.178 | 333.0 | 12.88 Output | 0.015358 | 0.015845 | 0.016838 | 0.2 | 0.01 Modify | 0.062715 | 0.084668 | 0.11535 | 5.0 | 0.04 Other | | 11.03 | | | 4.82 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 18722 Dangerous builds = 16661 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19753 0 -76499.845 0 -76499.845 -0.00066802623 152164.91 19800 0 -76499.845 0 -76499.845 -0.10517303 152164.92 19900 0 -76499.845 0 -76499.845 0.077450257 152164.91 20000 0 -76499.845 0 -76499.845 0.010579622 152164.91 20100 0 -76499.845 0 -76499.845 -0.0080653428 152164.91 20200 0 -76499.845 0 -76499.845 0.014349812 152164.91 20300 0 -76499.845 0 -76499.845 -0.0053288358 152164.91 20400 0 -76499.845 0 -76499.845 0.019539193 152164.91 20500 0 -76499.845 0 -76499.845 -0.0035111984 152164.91 20600 0 -76499.845 0 -76499.845 -0.0036780256 152164.91 20700 0 -76499.845 0 -76499.845 -0.0049465051 152164.91 20793 0 -76499.845 0 -76499.845 -0.0332968 152164.91 Loop time of 13.4292 on 32 procs for 1040 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8450949 -76499.8450949 -76499.8450949 Force two-norm initial, final = 0.00361551 0.00697748 Force max component initial, final = 0.00284039 0.00548239 Final line search alpha, max atom move = 0.000186604 1.02304e-06 Iterations, force evaluations = 1040 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7133 | 9.8744 | 10.797 | 34.3 | 73.53 Neigh | 0.42634 | 0.93592 | 1.1171 | 24.2 | 6.97 Comm | 0.88494 | 1.8135 | 4.1192 | 87.1 | 13.50 Output | 0.00095177 | 0.0009802 | 0.0010779 | 0.1 | 0.01 Modify | 0.0042732 | 0.0056954 | 0.0074606 | 1.2 | 0.04 Other | | 0.7987 | | | 5.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.2 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090440 Ave neighs/atom = 126.208 Neighbor list builds = 518 Dangerous builds = 332 print "GAMMA: $a $b ${ener}" GAMMA: 4 14 -76499.8450949041 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 15*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-15y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76310.519 0 -76310.519 2709.1571 100 0 -76492.368 0 -76492.368 -3998.9732 200 0 -76499.011 0 -76499.011 -2444.9412 300 0 -76499.275 0 -76499.275 -1952.8481 400 0 -76499.589 0 -76499.589 -1208.1596 500 0 -76499.64 0 -76499.64 -1039.0119 600 0 -76499.794 0 -76499.794 -391.14102 700 0 -76499.823 0 -76499.823 -212.0323 800 0 -76499.847 0 -76499.847 23.331903 900 0 -76499.871 0 -76499.871 243.54351 1000 0 -76499.876 0 -76499.876 307.04877 1100 0 -76499.888 0 -76499.888 643.56632 1200 0 -76499.889 0 -76499.889 659.04003 1300 0 -76499.889 0 -76499.889 666.41694 1400 0 -76499.889 0 -76499.889 778.22718 1500 0 -76499.889 0 -76499.889 780.74278 1600 0 -76499.889 0 -76499.889 785.31141 1700 0 -76499.889 0 -76499.889 790.31119 1800 0 -76499.889 0 -76499.889 794.47173 1900 0 -76499.889 0 -76499.889 794.41592 2000 0 -76499.889 0 -76499.889 794.32272 2100 0 -76499.889 0 -76499.889 794.4049 2200 0 -76499.889 0 -76499.889 794.34497 2300 0 -76499.889 0 -76499.889 794.34645 2400 0 -76499.889 0 -76499.889 794.3565 2500 0 -76499.889 0 -76499.889 794.35222 2600 0 -76499.889 0 -76499.889 794.36813 2700 0 -76499.889 0 -76499.889 794.427 2776 0 -76499.889 0 -76499.889 794.35896 Loop time of 46.3256 on 32 procs for 2776 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76310.5192486 -76499.8894408 -76499.8894408 Force two-norm initial, final = 116.891 7.28076e-05 Force max component initial, final = 14.2963 1.42207e-05 Final line search alpha, max atom move = 1 1.42207e-05 Iterations, force evaluations = 2776 10844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 38.026 | 42.229 | 83.6 | 82.08 Neigh | 0.001653 | 0.0036677 | 0.0045097 | 1.5 | 0.01 Comm | 3.1409 | 6.7285 | 15.855 | 177.1 | 14.52 Output | 0.0026138 | 0.0027187 | 0.0029073 | 0.1 | 0.01 Modify | 0.015543 | 0.020619 | 0.025746 | 2.0 | 0.04 Other | | 1.544 | | | 3.33 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34056 ave 39716 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089792 Ave neighs/atom = 126.133 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2776 0 -76499.889 0 -76499.889 794.35896 2778 0 -76499.889 0 -76499.889 794.35941 Loop time of 0.033797 on 32 procs for 2 steps with 8640 atoms 62.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76499.8894408 -76499.8894408 -76499.8894408 Force two-norm initial, final = 7.28076e-05 9.6602e-05 Force max component initial, final = 1.42207e-05 1.72149e-05 Final line search alpha, max atom move = 1 1.72149e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013078 | 0.018133 | 0.020168 | 1.9 | 53.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001374 | 0.0031903 | 0.0077469 | 4.0 | 9.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 1.0498e-05 | 1.7881e-05 | 0.1 | 0.03 Other | | 0.01246 | | | 36.88 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2778 0 -76499.889 0 -76499.889 794.35941 152119.73 2800 0 -76500.091 0 -76500.091 -71.397655 152167.26 2900 0 -76500.093 0 -76500.093 -0.14588368 152163.95 3000 0 -76500.093 0 -76500.093 -2.6941261 152164.21 3100 0 -76500.093 0 -76500.093 21.578398 152163.31 3200 0 -76500.093 0 -76500.093 -0.29263882 152164.13 3300 0 -76500.093 0 -76500.093 -0.17472317 152164.36 3400 0 -76500.093 0 -76500.093 0.94856322 152164.1 3500 0 -76500.093 0 -76500.093 -0.03477204 152164.14 3600 0 -76500.093 0 -76500.093 6.3473195 152163.83 3700 0 -76500.093 0 -76500.093 0.20702676 152164.17 3800 0 -76500.093 0 -76500.093 -0.70925008 152164.26 3900 0 -76500.093 0 -76500.093 -0.39311925 152164.27 4000 0 -76500.094 0 -76500.094 -4.8029775 152164.52 4100 0 -76500.094 0 -76500.094 2.5482726 152164.16 4200 0 -76500.094 0 -76500.094 0.1588817 152164.29 4300 0 -76500.094 0 -76500.094 0.51461816 152164.31 4400 0 -76500.094 0 -76500.094 -0.023871034 152164.35 4500 0 -76500.094 0 -76500.094 0.30963085 152164.34 4600 0 -76500.094 0 -76500.094 -0.0052332191 152164.41 4700 0 -76500.094 0 -76500.094 -1.2768228 152164.46 4800 0 -76500.094 0 -76500.094 -0.62005341 152164.45 4900 0 -76500.094 0 -76500.094 2.6410689 152164.3 5000 0 -76500.094 0 -76500.094 -0.065576813 152164.45 5100 0 -76500.094 0 -76500.094 0.023470676 152164.67 5200 0 -76500.094 0 -76500.094 0.54986095 152164.63 5300 0 -76500.094 0 -76500.094 -0.12551021 152164.67 5400 0 -76500.094 0 -76500.094 0.068191858 152164.66 5500 0 -76500.094 0 -76500.094 -0.036100586 152164.67 5600 0 -76500.094 0 -76500.094 -0.0025080519 152164.67 5700 0 -76500.094 0 -76500.094 -0.15880406 152164.67 5800 0 -76500.094 0 -76500.094 2.4149327 152164.54 5900 0 -76500.094 0 -76500.094 -0.11542021 152164.68 6000 0 -76500.094 0 -76500.094 0.14638882 152164.66 6100 0 -76500.094 0 -76500.094 0.0097192835 152164.67 6200 0 -76500.094 0 -76500.094 0.25084052 152164.65 6300 0 -76500.094 0 -76500.094 -0.063709674 152164.67 6400 0 -76500.094 0 -76500.094 0.78209909 152164.62 6500 0 -76500.094 0 -76500.094 0.0032167357 152164.67 6600 0 -76500.094 0 -76500.094 -0.027676994 152164.67 6700 0 -76500.094 0 -76500.094 -0.15681995 152164.68 6800 0 -76500.094 0 -76500.094 -1.9272511 152164.77 6900 0 -76500.094 0 -76500.094 1.694676 152164.58 7000 0 -76500.094 0 -76500.094 -0.096488521 152164.68 7100 0 -76500.094 0 -76500.094 -0.0051112812 152164.67 7200 0 -76500.094 0 -76500.094 -0.098105471 152164.68 7300 0 -76500.094 0 -76500.094 -0.072174409 152164.68 7400 0 -76500.094 0 -76500.094 -0.090978887 152164.68 7500 0 -76500.094 0 -76500.094 1.3166677 152164.6 7600 0 -76500.094 0 -76500.094 -0.27801225 152164.69 7700 0 -76500.094 0 -76500.094 -0.010714677 152164.67 7800 0 -76500.094 0 -76500.094 0.02609967 152164.67 7900 0 -76500.094 0 -76500.094 -0.0045271404 152164.68 8000 0 -76500.094 0 -76500.094 0.20999337 152164.67 8100 0 -76500.094 0 -76500.094 -0.55210271 152164.71 8200 0 -76500.094 0 -76500.094 0.095407168 152164.67 8300 0 -76500.094 0 -76500.094 0.21009758 152164.67 8400 0 -76500.094 0 -76500.094 0.066928631 152164.68 8500 0 -76500.094 0 -76500.094 0.090302557 152164.68 8600 0 -76500.094 0 -76500.094 0.10745344 152164.68 8700 0 -76500.094 0 -76500.094 0.27388021 152164.68 8800 0 -76500.094 0 -76500.094 0.15499016 152164.68 8900 0 -76500.094 0 -76500.094 0.069165555 152164.68 9000 0 -76500.094 0 -76500.094 0.090628894 152164.68 9100 0 -76500.094 0 -76500.094 0.095670453 152164.68 9200 0 -76500.094 0 -76500.094 0.095411911 152164.68 9300 0 -76500.094 0 -76500.094 0.15944619 152164.68 9400 0 -76500.094 0 -76500.094 0.21576984 152164.68 9500 0 -76500.094 0 -76500.094 0.18833777 152164.68 9600 0 -76500.094 0 -76500.094 0.34437118 152164.66 9700 0 -76500.094 0 -76500.094 0.06552728 152164.68 9800 0 -76500.094 0 -76500.094 0.13237657 152164.68 9900 0 -76500.094 0 -76500.094 0.20961807 152164.68 10000 0 -76500.094 0 -76500.094 0.27686224 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152164.68 15700 0 -76500.094 0 -76500.094 0.12334215 152164.68 15800 0 -76500.094 0 -76500.094 0.20654787 152164.68 15900 0 -76500.094 0 -76500.094 0.046180937 152164.69 16000 0 -76500.094 0 -76500.094 0.13964073 152164.68 16100 0 -76500.094 0 -76500.094 0.083389994 152164.69 16200 0 -76500.094 0 -76500.094 0.13047534 152164.68 16300 0 -76500.094 0 -76500.094 0.077826102 152164.69 16400 0 -76500.094 0 -76500.094 0.082597745 152164.69 16500 0 -76500.094 0 -76500.094 0.78574314 152164.65 16600 0 -76500.094 0 -76500.094 0.082227843 152164.69 16700 0 -76500.094 0 -76500.094 0.21015607 152164.68 16800 0 -76500.094 0 -76500.094 0.30789348 152164.67 16900 0 -76500.094 0 -76500.094 0.088131072 152164.69 17000 0 -76500.094 0 -76500.094 0.18035131 152164.68 17100 0 -76500.094 0 -76500.094 0.15746644 152164.68 17200 0 -76500.094 0 -76500.094 0.22847301 152164.66 17300 0 -76500.094 0 -76500.094 -1.6514639 152164.79 17400 0 -76500.094 0 -76500.094 -0.24645904 152164.7 17500 0 -76500.094 0 -76500.094 0.1314924 152164.69 17600 0 -76500.094 0 -76500.094 0.0096268949 152164.69 17700 0 -76500.094 0 -76500.094 -0.015731509 152164.7 17800 0 -76500.094 0 -76500.094 -0.44088836 152164.72 17900 0 -76500.094 0 -76500.094 -0.03300597 152164.7 18000 0 -76500.094 0 -76500.094 -0.057287121 152164.7 18100 0 -76500.094 0 -76500.094 -0.13874976 152164.7 18200 0 -76500.094 0 -76500.094 -0.031037361 152164.7 18300 0 -76500.094 0 -76500.094 -0.037115293 152164.7 18400 0 -76500.094 0 -76500.094 -0.080455527 152164.7 18500 0 -76500.094 0 -76500.094 -0.14239105 152164.7 18600 0 -76500.094 0 -76500.094 -0.022021346 152164.7 18700 0 -76500.094 0 -76500.094 -0.123518 152164.7 18800 0 -76500.094 0 -76500.094 -0.058436706 152164.7 18900 0 -76500.094 0 -76500.094 -0.12239164 152164.7 19000 0 -76500.094 0 -76500.094 -0.060217704 152164.7 19100 0 -76500.094 0 -76500.094 -0.14459515 152164.7 19200 0 -76500.094 0 -76500.094 0.04027067 152164.69 19300 0 -76500.094 0 -76500.094 0.067876074 152164.69 19400 0 -76500.094 0 -76500.094 -1.1502442 152164.76 19500 0 -76500.094 0 -76500.094 0.16142666 152164.69 19600 0 -76500.094 0 -76500.094 0.033734207 152164.7 19700 0 -76500.094 0 -76500.094 -0.41165189 152164.72 19800 0 -76500.094 0 -76500.094 0.066545299 152164.69 19900 0 -76500.094 0 -76500.094 -0.015112449 152164.7 20000 0 -76500.094 0 -76500.094 2.2752558 152164.58 20100 0 -76500.094 0 -76500.094 -0.04154543 152164.7 20200 0 -76500.094 0 -76500.094 -0.097535508 152164.7 20300 0 -76500.094 0 -76500.094 0.051859561 152164.69 20400 0 -76500.094 0 -76500.094 0.029850246 152164.7 20500 0 -76500.094 0 -76500.094 -0.18551945 152164.71 20600 0 -76500.094 0 -76500.094 -0.014959674 152164.7 20700 0 -76500.094 0 -76500.094 0.098244093 152164.69 20800 0 -76500.094 0 -76500.094 -0.0019545043 152164.7 20900 0 -76500.094 0 -76500.094 0.0031672766 152164.7 21000 0 -76500.094 0 -76500.094 -0.0071679478 152164.7 21100 0 -76500.094 0 -76500.094 0.013338281 152164.7 21200 0 -76500.094 0 -76500.094 0.093549252 152164.69 21300 0 -76500.094 0 -76500.094 0.031888489 152164.7 21400 0 -76500.094 0 -76500.094 0.22468107 152164.69 21500 0 -76500.094 0 -76500.094 0.12572715 152164.69 21600 0 -76500.094 0 -76500.094 1.4003606 152164.62 21700 0 -76500.094 0 -76500.094 -0.17628253 152164.71 21800 0 -76500.094 0 -76500.094 -0.045001123 152164.7 21900 0 -76500.094 0 -76500.094 -0.0096496474 152164.7 22000 0 -76500.094 0 -76500.094 0.039871155 152164.7 22100 0 -76500.094 0 -76500.094 0.0026982805 152164.7 22200 0 -76500.094 0 -76500.094 -0.012902967 152164.7 22300 0 -76500.094 0 -76500.094 0.0063861358 152164.7 22400 0 -76500.094 0 -76500.094 0.12565096 152164.7 22500 0 -76500.094 0 -76500.094 0.034378864 152164.7 22600 0 -76500.094 0 -76500.094 -0.011495195 152164.7 22700 0 -76500.094 0 -76500.094 -0.013341684 152164.7 22800 0 -76500.094 0 -76500.094 -0.26428196 152164.72 22873 0 -76500.094 0 -76500.094 -0.38745481 152164.72 Loop time of 284.081 on 32 procs for 20095 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76499.8894408 -76500.0940224 -76500.0940224 Force two-norm initial, final = 347.889 0.157243 Force max component initial, final = 331.568 0.14149 Final line search alpha, max atom move = 5.39169e-06 7.62871e-07 Iterations, force evaluations = 20095 50916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.7 | 187.77 | 199.77 | 92.0 | 66.10 Neigh | 21.266 | 46.564 | 55.63 | 170.5 | 16.39 Comm | 19.228 | 36.293 | 79.243 | 361.0 | 12.78 Output | 0.019377 | 0.019719 | 0.021182 | 0.2 | 0.01 Modify | 0.0752 | 0.10383 | 0.14404 | 5.6 | 0.04 Other | | 13.32 | | | 4.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 25773 Dangerous builds = 22905 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22873 0 -76500.094 0 -76500.094 -0.38745481 152164.72 22900 0 -76500.094 0 -76500.094 -0.042464286 152164.71 23000 0 -76500.094 0 -76500.094 -0.0028212884 152164.7 23100 0 -76500.094 0 -76500.094 0.021388158 152164.7 23200 0 -76500.094 0 -76500.094 -0.15671964 152164.71 23300 0 -76500.094 0 -76500.094 0.0077186718 152164.7 23400 0 -76500.094 0 -76500.094 -0.14741362 152164.71 23500 0 -76500.094 0 -76500.094 0.0039714012 152164.7 23587 0 -76500.094 0 -76500.094 -0.036866691 152164.71 Loop time of 10.21 on 32 procs for 714 steps with 8640 atoms 78.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.0940224 -76500.0940254 -76500.0940254 Force two-norm initial, final = 0.157214 0.0182688 Force max component initial, final = 0.141467 0.0175344 Final line search alpha, max atom move = 6.87566e-05 1.2056e-06 Iterations, force evaluations = 714 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8371 | 7.4943 | 8.207 | 29.9 | 73.40 Neigh | 0.32491 | 0.71176 | 0.8472 | 21.1 | 6.97 Comm | 0.66548 | 1.3874 | 3.1587 | 75.5 | 13.59 Output | 0.00066662 | 0.0006917 | 0.00075173 | 0.1 | 0.01 Modify | 0.0031915 | 0.0042514 | 0.0057714 | 1.1 | 0.04 Other | | 0.6116 | | | 5.99 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 394 Dangerous builds = 261 print "GAMMA: $a $b ${ener}" GAMMA: 4 15 -76500.0940253671 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 16*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-16y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76296.182 0 -76296.182 3167.345 100 0 -76492.844 0 -76492.844 -3951.2842 200 0 -76498.612 0 -76498.612 -3791.5725 300 0 -76499.025 0 -76499.025 -3166.9003 400 0 -76499.367 0 -76499.367 -2547.0403 500 0 -76499.679 0 -76499.679 -1806.0762 600 0 -76499.845 0 -76499.845 -1290.706 700 0 -76499.978 0 -76499.978 -717.54976 800 0 -76500.063 0 -76500.063 -99.74438 900 0 -76500.075 0 -76500.075 34.048559 1000 0 -76500.084 0 -76500.084 162.043 1100 0 -76500.099 0 -76500.099 489.37535 1200 0 -76500.101 0 -76500.101 571.5642 1300 0 -76500.102 0 -76500.102 644.56006 1400 0 -76500.102 0 -76500.102 649.05213 1500 0 -76500.103 0 -76500.103 705.53448 1600 0 -76500.103 0 -76500.103 723.02209 1700 0 -76500.103 0 -76500.103 733.18091 1800 0 -76500.103 0 -76500.103 743.0575 1900 0 -76500.103 0 -76500.103 770.86193 2000 0 -76500.103 0 -76500.103 772.91945 2100 0 -76500.103 0 -76500.103 774.5583 2200 0 -76500.103 0 -76500.103 778.34514 2300 0 -76500.103 0 -76500.103 788.39793 2400 0 -76500.103 0 -76500.103 788.73892 2500 0 -76500.103 0 -76500.103 789.3303 2600 0 -76500.103 0 -76500.103 789.57515 2700 0 -76500.103 0 -76500.103 789.83307 2800 0 -76500.103 0 -76500.103 789.91302 2900 0 -76500.103 0 -76500.103 789.97521 3000 0 -76500.103 0 -76500.103 790.05665 3100 0 -76500.103 0 -76500.103 790.12372 3200 0 -76500.103 0 -76500.103 790.25164 3300 0 -76500.103 0 -76500.103 790.48071 3400 0 -76500.103 0 -76500.103 790.59179 3500 0 -76500.103 0 -76500.103 790.63466 3600 0 -76500.103 0 -76500.103 790.72184 3700 0 -76500.103 0 -76500.103 790.73517 3800 0 -76500.103 0 -76500.103 790.76565 3900 0 -76500.103 0 -76500.103 790.77761 4000 0 -76500.103 0 -76500.103 790.80021 4100 0 -76500.103 0 -76500.103 790.80427 4199 0 -76500.103 0 -76500.103 790.79958 Loop time of 77.4954 on 32 procs for 4199 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76296.1817177 -76500.103212 -76500.103212 Force two-norm initial, final = 129.471 9.18129e-05 Force max component initial, final = 16.4062 1.42406e-05 Final line search alpha, max atom move = 1 1.42406e-05 Iterations, force evaluations = 4199 18155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.937 | 63.647 | 70.692 | 108.2 | 82.13 Neigh | 0.001657 | 0.0036672 | 0.004513 | 1.5 | 0.00 Comm | 5.1622 | 11.207 | 26.43 | 229.1 | 14.46 Output | 0.0039287 | 0.0040306 | 0.0043375 | 0.1 | 0.01 Modify | 0.026123 | 0.034211 | 0.042642 | 2.4 | 0.04 Other | | 2.599 | | | 3.35 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34054.5 ave 39718 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089744 Ave neighs/atom = 126.128 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 4199 0 -76500.103 0 -76500.103 790.79958 4200 0 -76500.103 0 -76500.103 790.80047 Loop time of 0.0260399 on 32 procs for 1 steps with 8640 atoms 52.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.103212 -76500.103212 -76500.103212 Force two-norm initial, final = 9.18129e-05 8.7364e-05 Force max component initial, final = 1.42406e-05 1.34364e-05 Final line search alpha, max atom move = 1 1.34364e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008049 | 0.011238 | 0.012502 | 1.5 | 43.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086117 | 0.0019876 | 0.004894 | 3.2 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.0052e-06 | 8.1062e-06 | 0.1 | 0.02 Other | | 0.01281 | | | 49.19 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4200 0 -76500.103 0 -76500.103 790.80047 152119.73 4300 0 -76500.305 0 -76500.305 -0.043157243 152163.69 4400 0 -76500.305 0 -76500.305 0.14128464 152163.79 4500 0 -76500.305 0 -76500.305 -3.599047 152164 4600 0 -76500.305 0 -76500.305 0.3175311 152163.84 4700 0 -76500.306 0 -76500.306 -8.9202065 152164.46 4800 0 -76500.306 0 -76500.306 -0.946761 152164.1 4900 0 -76500.306 0 -76500.306 -0.066231227 152164.06 5000 0 -76500.306 0 -76500.306 -2.4121852 152164.23 5100 0 -76500.306 0 -76500.306 0.066983461 152164.1 5200 0 -76500.306 0 -76500.306 0.26217043 152164.1 5300 0 -76500.306 0 -76500.306 0.14646644 152164.11 5400 0 -76500.306 0 -76500.306 -0.030323307 152164.12 5500 0 -76500.306 0 -76500.306 -0.0036032018 152164.14 5600 0 -76500.306 0 -76500.306 -0.102081 152164.25 5700 0 -76500.306 0 -76500.306 0.95455598 152164.19 5800 0 -76500.306 0 -76500.306 0.21015806 152164.25 5900 0 -76500.306 0 -76500.306 0.10037673 152164.28 6000 0 -76500.306 0 -76500.306 0.017825822 152164.29 6100 0 -76500.306 0 -76500.306 1.6134366 152164.21 6200 0 -76500.306 0 -76500.306 0.44446056 152164.29 6300 0 -76500.306 0 -76500.306 0.42092912 152164.29 6400 0 -76500.306 0 -76500.306 0.23829741 152164.3 6500 0 -76500.306 0 -76500.306 0.064407468 152164.31 6600 0 -76500.306 0 -76500.306 0.22712733 152164.3 6700 0 -76500.306 0 -76500.306 0.18645067 152164.31 6800 0 -76500.306 0 -76500.306 0.42269337 152164.3 6900 0 -76500.306 0 -76500.306 0.0083700761 152164.33 7000 0 -76500.306 0 -76500.306 0.24726375 152164.31 7100 0 -76500.306 0 -76500.306 0.15419791 152164.32 7200 0 -76500.306 0 -76500.306 0.51097708 152164.31 7300 0 -76500.306 0 -76500.306 0.13468462 152164.33 7400 0 -76500.306 0 -76500.306 0.054967765 152164.33 7500 0 -76500.306 0 -76500.306 0.58473977 152164.31 7600 0 -76500.306 0 -76500.306 -0.020089043 152164.35 7700 0 -76500.306 0 -76500.306 0.54864921 152164.32 7800 0 -76500.306 0 -76500.306 -0.49827646 152164.38 7900 0 -76500.306 0 -76500.306 0.94180528 152164.65 8000 0 -76500.306 0 -76500.306 -0.09098959 152164.7 8100 0 -76500.306 0 -76500.306 -0.043446403 152164.7 8200 0 -76500.306 0 -76500.306 0.053035821 152164.68 8300 0 -76500.306 0 -76500.306 0.52695299 152164.66 8400 0 -76500.306 0 -76500.306 -0.01379763 152164.66 8500 0 -76500.306 0 -76500.306 -0.26780545 152164.63 8600 0 -76500.306 0 -76500.306 -0.012507997 152164.61 8700 0 -76500.306 0 -76500.306 0.098673597 152164.6 8800 0 -76500.306 0 -76500.306 -0.062027448 152164.61 8819 0 -76500.306 0 -76500.306 -0.83983413 152164.65 Loop time of 72.2506 on 32 procs for 4619 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.103212 -76500.3061843 -76500.3061843 Force two-norm initial, final = 346.613 0.147129 Force max component initial, final = 330.308 0.110647 Final line search alpha, max atom move = 3.9388e-06 4.35818e-07 Iterations, force evaluations = 4619 13221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.51 | 48.516 | 51.968 | 51.9 | 67.15 Neigh | 4.8749 | 10.673 | 12.71 | 81.6 | 14.77 Comm | 4.9837 | 9.4319 | 20.365 | 180.6 | 13.05 Output | 0.0043914 | 0.004486 | 0.0048773 | 0.1 | 0.01 Modify | 0.019164 | 0.025589 | 0.032088 | 2.3 | 0.04 Other | | 3.599 | | | 4.98 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 5906 Dangerous builds = 5162 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8819 0 -76500.306 0 -76500.306 -0.83983413 152164.65 8900 0 -76500.306 0 -76500.306 -0.024298156 152164.6 9000 0 -76500.306 0 -76500.306 0.037016049 152164.42 9100 0 -76500.306 0 -76500.306 0.048557336 152164.45 9200 0 -76500.306 0 -76500.306 -0.12488301 152164.46 9300 0 -76500.306 0 -76500.306 0.67434738 152164.42 9400 0 -76500.306 0 -76500.306 0.13599901 152164.57 9500 0 -76500.306 0 -76500.306 -0.02404792 152164.58 9600 0 -76500.306 0 -76500.306 0.055819085 152164.57 9700 0 -76500.306 0 -76500.306 0.075190594 152164.57 9800 0 -76500.306 0 -76500.306 0.0015613372 152164.57 9900 0 -76500.306 0 -76500.306 -0.034917062 152164.54 10000 0 -76500.306 0 -76500.306 -0.047755003 152164.54 10100 0 -76500.306 0 -76500.306 0.16821257 152164.53 10200 0 -76500.306 0 -76500.306 -0.0061653477 152164.54 10300 0 -76500.306 0 -76500.306 -0.001957463 152164.53 10400 0 -76500.306 0 -76500.306 -0.053725396 152164.53 10500 0 -76500.306 0 -76500.306 0.0049188925 152164.53 10600 0 -76500.306 0 -76500.306 -0.0099891956 152164.52 10700 0 -76500.306 0 -76500.306 0.024718594 152164.52 10800 0 -76500.306 0 -76500.306 -3.8428411e-05 152164.52 10900 0 -76500.306 0 -76500.306 -0.0010461546 152164.52 11000 0 -76500.306 0 -76500.306 -0.024421237 152164.52 11100 0 -76500.306 0 -76500.306 0.37499337 152164.5 11200 0 -76500.306 0 -76500.306 0.13579441 152164.51 11300 0 -76500.306 0 -76500.306 0.0018940634 152164.52 11400 0 -76500.306 0 -76500.306 -0.0036066739 152164.52 11500 0 -76500.306 0 -76500.306 0.0085979729 152164.52 11600 0 -76500.306 0 -76500.306 -0.30051398 152164.54 11700 0 -76500.306 0 -76500.306 -0.013522357 152164.52 11800 0 -76500.306 0 -76500.306 0.15289679 152164.51 11900 0 -76500.306 0 -76500.306 0.010015147 152164.52 12000 0 -76500.306 0 -76500.306 -0.0014697687 152164.52 12100 0 -76500.306 0 -76500.306 0.14087297 152164.51 12200 0 -76500.306 0 -76500.306 -0.12576685 152164.52 12300 0 -76500.306 0 -76500.306 -0.15773601 152164.52 12400 0 -76500.306 0 -76500.306 0.0083675485 152164.52 12500 0 -76500.306 0 -76500.306 -0.13298978 152164.52 12600 0 -76500.306 0 -76500.306 -0.029239161 152164.52 12700 0 -76500.306 0 -76500.306 0.27103611 152164.5 12800 0 -76500.306 0 -76500.306 -0.011236434 152164.51 12900 0 -76500.306 0 -76500.306 -0.11181463 152164.52 13000 0 -76500.306 0 -76500.306 -0.053765197 152164.52 13100 0 -76500.306 0 -76500.306 -0.028092197 152164.51 13200 0 -76500.306 0 -76500.306 0.0044628681 152164.51 13300 0 -76500.306 0 -76500.306 0.041952307 152164.51 13400 0 -76500.306 0 -76500.306 -0.060350352 152164.51 13500 0 -76500.306 0 -76500.306 0.15428655 152164.5 13600 0 -76500.306 0 -76500.306 -0.0069283681 152164.51 13700 0 -76500.306 0 -76500.306 0.1262141 152164.5 13800 0 -76500.306 0 -76500.306 -0.0041615427 152164.51 13900 0 -76500.306 0 -76500.306 -0.040255931 152164.51 14000 0 -76500.306 0 -76500.306 -0.00015148812 152164.51 14100 0 -76500.306 0 -76500.306 0.12841972 152164.5 14200 0 -76500.306 0 -76500.306 -0.10028677 152164.51 14300 0 -76500.306 0 -76500.306 -0.032407033 152164.51 14400 0 -76500.306 0 -76500.306 -0.0025258301 152164.51 14500 0 -76500.306 0 -76500.306 0.020879508 152164.5 14600 0 -76500.306 0 -76500.306 -0.0023504411 152164.51 14700 0 -76500.306 0 -76500.306 -0.13296278 152164.51 14800 0 -76500.306 0 -76500.306 0.059042993 152164.5 14900 0 -76500.306 0 -76500.306 -0.041502481 152164.51 15000 0 -76500.306 0 -76500.306 -0.053519441 152164.51 15100 0 -76500.306 0 -76500.306 0.01842501 152164.5 15200 0 -76500.306 0 -76500.306 -0.13693721 152164.51 15300 0 -76500.306 0 -76500.306 -0.0026775902 152164.5 15400 0 -76500.306 0 -76500.306 -0.2574291 152164.48 15500 0 -76500.306 0 -76500.306 -0.065665754 152164.47 15600 0 -76500.306 0 -76500.306 -0.061936248 152164.47 15700 0 -76500.306 0 -76500.306 -0.00070294423 152164.47 15800 0 -76500.306 0 -76500.306 6.3565691e-05 152164.47 15900 0 -76500.306 0 -76500.306 -0.16873689 152164.48 16000 0 -76500.306 0 -76500.306 0.012876174 152164.47 16009 0 -76500.306 0 -76500.306 -0.15434527 152164.48 Loop time of 98.8804 on 32 procs for 7190 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.3061843 -76500.3062441 -76500.3062441 Force two-norm initial, final = 0.147096 0.0318963 Force max component initial, final = 0.110629 0.0299295 Final line search alpha, max atom move = 2.28673e-05 6.84405e-07 Iterations, force evaluations = 7190 20342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.187 | 72.705 | 79.394 | 90.3 | 73.53 Neigh | 3.4282 | 7.5098 | 8.9803 | 68.5 | 7.59 Comm | 6.5458 | 13.361 | 30.202 | 233.3 | 13.51 Output | 0.0069075 | 0.007142 | 0.0077178 | 0.2 | 0.01 Modify | 0.030341 | 0.041846 | 0.057237 | 3.6 | 0.04 Other | | 5.255 | | | 5.31 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 4156 Dangerous builds = 2793 print "GAMMA: $a $b ${ener}" GAMMA: 4 16 -76500.3062441026 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 17*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-17y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76282.4 0 -76282.4 3487.7416 100 0 -76493.713 0 -76493.713 -4038.7973 200 0 -76498.561 0 -76498.561 -4186.7524 300 0 -76499.131 0 -76499.131 -3527.6882 400 0 -76499.485 0 -76499.485 -2900.1143 500 0 -76499.916 0 -76499.916 -1847.038 600 0 -76500.005 0 -76500.005 -1527.5055 700 0 -76500.14 0 -76500.14 -906.0544 800 0 -76500.198 0 -76500.198 -530.10573 900 0 -76500.217 0 -76500.217 -375.9532 1000 0 -76500.234 0 -76500.234 -127.52762 1100 0 -76500.247 0 -76500.247 -70.195229 1200 0 -76500.275 0 -76500.275 611.55877 1300 0 -76500.279 0 -76500.279 631.04278 1400 0 -76500.279 0 -76500.279 641.04064 1500 0 -76500.28 0 -76500.28 732.81616 1600 0 -76500.28 0 -76500.28 742.74987 1700 0 -76500.28 0 -76500.28 777.6913 1800 0 -76500.28 0 -76500.28 779.26976 1900 0 -76500.28 0 -76500.28 781.49233 2000 0 -76500.28 0 -76500.28 782.80766 2100 0 -76500.28 0 -76500.28 783.3801 2200 0 -76500.28 0 -76500.28 783.75474 2300 0 -76500.28 0 -76500.28 792.58191 2400 0 -76500.28 0 -76500.28 791.9737 2500 0 -76500.28 0 -76500.28 791.62318 2600 0 -76500.28 0 -76500.28 790.55456 2700 0 -76500.28 0 -76500.28 789.61456 2800 0 -76500.28 0 -76500.28 788.95107 2883 0 -76500.28 0 -76500.28 788.22547 Loop time of 58.9688 on 32 procs for 2883 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76282.4001726 -76500.2803824 -76500.2803824 Force two-norm initial, final = 139.978 8.9596e-05 Force max component initial, final = 18.1939 2.39927e-05 Final line search alpha, max atom move = 1 2.39927e-05 Iterations, force evaluations = 2883 13744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.864 | 48.265 | 53.666 | 94.2 | 81.85 Neigh | 0.0016568 | 0.0036669 | 0.0045111 | 1.5 | 0.01 Comm | 4.1243 | 8.6517 | 19.938 | 195.4 | 14.67 Output | 0.002681 | 0.0027568 | 0.0029953 | 0.1 | 0.00 Modify | 0.020426 | 0.027112 | 0.035364 | 2.3 | 0.05 Other | | 2.018 | | | 3.42 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34057.5 ave 39720 max 17931 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089840 Ave neighs/atom = 126.139 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 2883 0 -76500.28 0 -76500.28 788.22547 2885 0 -76500.28 0 -76500.28 788.2249 Loop time of 0.0337687 on 32 procs for 2 steps with 8640 atoms 58.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2803824 -76500.2803824 -76500.2803824 Force two-norm initial, final = 8.9596e-05 7.92124e-05 Force max component initial, final = 2.39927e-05 4.15469e-05 Final line search alpha, max atom move = 1 4.15469e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013061 | 0.018124 | 0.020199 | 1.9 | 53.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013943 | 0.0032186 | 0.007695 | 4.0 | 9.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 1.0312e-05 | 1.502e-05 | 0.1 | 0.03 Other | | 0.01242 | | | 36.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2885 0 -76500.28 0 -76500.28 788.2249 152119.73 2900 0 -76500.478 0 -76500.478 3.7215091 152163.54 3000 0 -76500.48 0 -76500.48 -0.022615729 152163.63 3100 0 -76500.481 0 -76500.481 1.0227768 152163.72 3200 0 -76500.481 0 -76500.481 2.4506276 152163.53 3300 0 -76500.481 0 -76500.481 0.48448755 152163.61 3400 0 -76500.481 0 -76500.481 0.15920052 152163.62 3500 0 -76500.481 0 -76500.481 -1.4907196 152163.88 3600 0 -76500.481 0 -76500.481 -0.88709198 152164.11 3700 0 -76500.481 0 -76500.481 -1.5964883 152163.98 3800 0 -76500.481 0 -76500.481 -0.18757615 152163.89 3900 0 -76500.481 0 -76500.481 0.072505321 152163.89 4000 0 -76500.481 0 -76500.481 -0.551291 152163.94 4100 0 -76500.481 0 -76500.481 -0.15936774 152163.93 4200 0 -76500.481 0 -76500.481 -0.057172295 152164.02 4300 0 -76500.481 0 -76500.481 0.10206666 152164.01 4400 0 -76500.481 0 -76500.481 -0.46189241 152164.08 4500 0 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-76500.482 0 -76500.482 -0.0098519482 152164.35 24900 0 -76500.482 0 -76500.482 0.018974379 152164.35 25000 0 -76500.482 0 -76500.482 -0.013754491 152164.35 25100 0 -76500.482 0 -76500.482 0.01054847 152164.35 25200 0 -76500.482 0 -76500.482 -0.024273765 152164.35 25300 0 -76500.482 0 -76500.482 0.5501775 152164.32 25400 0 -76500.482 0 -76500.482 -0.035868095 152164.35 25500 0 -76500.482 0 -76500.482 0.034116775 152164.35 25600 0 -76500.482 0 -76500.482 -0.023414793 152164.35 25700 0 -76500.482 0 -76500.482 -0.045026281 152164.35 25800 0 -76500.482 0 -76500.482 0.008812423 152164.35 25900 0 -76500.482 0 -76500.482 -0.0018655105 152164.35 26000 0 -76500.482 0 -76500.482 0.11105208 152164.35 26100 0 -76500.482 0 -76500.482 -0.00039064804 152164.35 26200 0 -76500.482 0 -76500.482 -0.031495329 152164.35 26300 0 -76500.482 0 -76500.482 -5.8729114e-05 152164.35 26400 0 -76500.482 0 -76500.482 0.0055626305 152164.35 26500 0 -76500.482 0 -76500.482 -0.10435998 152164.36 26600 0 -76500.482 0 -76500.482 0.45143422 152164.33 26700 0 -76500.482 0 -76500.482 -0.011765667 152164.35 26800 0 -76500.482 0 -76500.482 -0.0061472412 152164.35 26900 0 -76500.482 0 -76500.482 -0.0016722264 152164.35 27000 0 -76500.482 0 -76500.482 0.0073742264 152164.35 27100 0 -76500.482 0 -76500.482 0.0010756118 152164.35 27200 0 -76500.482 0 -76500.482 0.053302341 152164.35 27300 0 -76500.482 0 -76500.482 -0.1234127 152164.36 27400 0 -76500.482 0 -76500.482 -0.03176932 152164.35 27500 0 -76500.482 0 -76500.482 0.022520318 152164.35 27600 0 -76500.482 0 -76500.482 -0.0050463828 152164.35 27700 0 -76500.482 0 -76500.482 -0.022828463 152164.35 27800 0 -76500.482 0 -76500.482 -0.073468073 152164.36 27812 0 -76500.482 0 -76500.482 0.0064726373 152164.35 Loop time of 328.978 on 32 procs for 24927 steps with 8640 atoms 79.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2803824 -76500.4816394 -76500.4816394 Force two-norm initial, final = 345.204 0.00357536 Force max component initial, final = 328.968 0.00339311 Final line search alpha, max atom move = 0.000976562 3.31358e-06 Iterations, force evaluations = 24927 62888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.26 | 228.77 | 246.23 | 129.1 | 69.54 Neigh | 18.55 | 40.665 | 48.335 | 159.6 | 12.36 Comm | 22.035 | 43.186 | 95.789 | 403.2 | 13.13 Output | 0.024265 | 0.024769 | 0.026856 | 0.3 | 0.01 Modify | 0.093232 | 0.12415 | 0.16765 | 6.2 | 0.04 Other | | 16.2 | | | 4.93 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 22476 Dangerous builds = 18976 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27812 0 -76500.482 0 -76500.482 0.0064726373 152164.35 27900 0 -76500.482 0 -76500.482 -0.021022066 152164.35 28000 0 -76500.482 0 -76500.482 -0.022859935 152164.35 28100 0 -76500.482 0 -76500.482 -0.015572532 152164.35 28200 0 -76500.482 0 -76500.482 0.019369613 152164.35 28300 0 -76500.482 0 -76500.482 -0.0019403661 152164.35 28400 0 -76500.482 0 -76500.482 -0.028169027 152164.35 28500 0 -76500.482 0 -76500.482 -0.00042257486 152164.35 28529 0 -76500.482 0 -76500.482 0.0048986346 152164.35 Loop time of 9.03813 on 32 procs for 717 steps with 8640 atoms 78.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4816394 -76500.4816395 -76500.4816395 Force two-norm initial, final = 0.0035786 0.00331162 Force max component initial, final = 0.00339663 0.00306688 Final line search alpha, max atom move = 0.000976562 2.995e-06 Iterations, force evaluations = 717 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1982 | 6.6012 | 7.215 | 27.3 | 73.04 Neigh | 0.29016 | 0.63686 | 0.7573 | 20.0 | 7.05 Comm | 0.60784 | 1.2274 | 2.7247 | 68.4 | 13.58 Output | 0.00064301 | 0.00067317 | 0.00074744 | 0.1 | 0.01 Modify | 0.0027213 | 0.0038437 | 0.0054936 | 1.2 | 0.04 Other | | 0.5682 | | | 6.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39755 max 18084 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 352 Dangerous builds = 224 print "GAMMA: $a $b ${ener}" GAMMA: 4 17 -76500.4816394604 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 18*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-18y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76269.743 0 -76269.743 3669.216 100 0 -76494.532 0 -76494.532 -4153.2488 200 0 -76498.437 0 -76498.437 -4482.9888 300 0 -76499.313 0 -76499.313 -3716.5009 400 0 -76499.891 0 -76499.891 -2494.8587 500 0 -76499.942 0 -76499.942 -2371.4722 600 0 -76500.227 0 -76500.227 -1311.9832 700 0 -76500.331 0 -76500.331 -657.43592 800 0 -76500.351 0 -76500.351 -502.42758 900 0 -76500.361 0 -76500.361 -413.16521 1000 0 -76500.397 0 -76500.397 48.745405 1100 0 -76500.405 0 -76500.405 180.94095 1200 0 -76500.408 0 -76500.408 219.73817 1300 0 -76500.411 0 -76500.411 292.25251 1400 0 -76500.415 0 -76500.415 414.27586 1500 0 -76500.421 0 -76500.421 779.24747 1600 0 -76500.421 0 -76500.421 781.70031 1700 0 -76500.421 0 -76500.421 781.62123 1800 0 -76500.421 0 -76500.421 782.09973 1900 0 -76500.421 0 -76500.421 782.19636 2000 0 -76500.421 0 -76500.421 783.07029 2100 0 -76500.421 0 -76500.421 783.16911 2200 0 -76500.421 0 -76500.421 783.75792 2300 0 -76500.421 0 -76500.421 783.55127 2400 0 -76500.421 0 -76500.421 783.51423 2500 0 -76500.421 0 -76500.421 783.50174 2600 0 -76500.421 0 -76500.421 783.47595 2700 0 -76500.421 0 -76500.421 783.47364 2800 0 -76500.421 0 -76500.421 783.47796 2900 0 -76500.421 0 -76500.421 783.48724 3000 0 -76500.421 0 -76500.421 783.47816 Loop time of 52.6192 on 32 procs for 3000 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76269.743254 -76500.4208613 -76500.4208613 Force two-norm initial, final = 148.468 8.53638e-05 Force max component initial, final = 19.6416 1.28494e-05 Final line search alpha, max atom move = 1 1.28494e-05 Iterations, force evaluations = 3000 12241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.929 | 43.004 | 47.9 | 88.7 | 81.73 Neigh | 0.001647 | 0.0036799 | 0.0045149 | 1.5 | 0.01 Comm | 3.6682 | 7.8109 | 18.045 | 181.1 | 14.84 Output | 0.0028415 | 0.0029148 | 0.0031335 | 0.1 | 0.01 Modify | 0.017445 | 0.023359 | 0.029557 | 2.2 | 0.04 Other | | 1.774 | | | 3.37 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2599.5 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34062 ave 39721 max 17754 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089984 Ave neighs/atom = 126.156 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3000 0 -76500.421 0 -76500.421 783.47816 3001 0 -76500.421 0 -76500.421 783.47536 Loop time of 0.0250024 on 32 procs for 1 steps with 8640 atoms 56.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4208613 -76500.4208613 -76500.4208613 Force two-norm initial, final = 8.53638e-05 9.18405e-05 Force max component initial, final = 1.28494e-05 1.79933e-05 Final line search alpha, max atom move = 1 1.79933e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079842 | 0.011191 | 0.012507 | 1.5 | 44.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083494 | 0.0020129 | 0.0049398 | 3.2 | 8.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.4149e-06 | 1.3828e-05 | 0.1 | 0.03 Other | | 0.01179 | | | 47.16 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3001 0 -76500.421 0 -76500.421 783.47536 152119.73 3100 0 -76500.619 0 -76500.619 0.52329273 152163.41 3200 0 -76500.619 0 -76500.619 4.9460959 152163.21 3300 0 -76500.619 0 -76500.619 -4.0081896 152163.63 3400 0 -76500.619 0 -76500.619 -0.27874148 152163.52 3500 0 -76500.619 0 -76500.619 -4.8803154 152163.75 3600 0 -76500.619 0 -76500.619 -0.30357651 152163.44 3700 0 -76500.62 0 -76500.62 -0.052684321 152163.51 3800 0 -76500.62 0 -76500.62 -0.71547134 152163.54 3900 0 -76500.62 0 -76500.62 -0.17561562 152163.52 4000 0 -76500.62 0 -76500.62 3.1115813 152163.35 4100 0 -76500.62 0 -76500.62 -2.9257461 152163.68 4200 0 -76500.62 0 -76500.62 -0.2721388 152163.54 4300 0 -76500.62 0 -76500.62 -0.026485264 152163.53 4400 0 -76500.62 0 -76500.62 -0.049154298 152163.54 4500 0 -76500.62 0 -76500.62 1.0232752 152163.49 4600 0 -76500.62 0 -76500.62 1.6305956 152163.94 4700 0 -76500.62 0 -76500.62 -0.80134377 152164.08 4800 0 -76500.62 0 -76500.62 0.016315031 152164.05 4900 0 -76500.62 0 -76500.62 2.8904514 152163.94 5000 0 -76500.62 0 -76500.62 -0.05240505 152164.06 5100 0 -76500.62 0 -76500.62 -0.046879497 152164.08 5200 0 -76500.62 0 -76500.62 -0.31405612 152164.08 5300 0 -76500.62 0 -76500.62 -0.023949575 152164.06 5400 0 -76500.62 0 -76500.62 0.41134647 152164.04 5500 0 -76500.62 0 -76500.62 -0.097879427 152164.06 5600 0 -76500.62 0 -76500.62 -0.10919482 152164.07 5700 0 -76500.62 0 -76500.62 0.16075005 152164.04 5800 0 -76500.62 0 -76500.62 -0.0054186573 152164.05 5900 0 -76500.62 0 -76500.62 -0.064811606 152164.06 6000 0 -76500.62 0 -76500.62 -0.2330598 152164.05 6100 0 -76500.62 0 -76500.62 -0.0060294134 152164.04 6200 0 -76500.62 0 -76500.62 -0.012581403 152164.04 6300 0 -76500.62 0 -76500.62 0.0087600417 152164.04 6400 0 -76500.62 0 -76500.62 -0.044833824 152164.04 6500 0 -76500.62 0 -76500.62 -0.014610889 152164.03 6600 0 -76500.62 0 -76500.62 0.0028867994 152164.02 6700 0 -76500.62 0 -76500.62 -0.038108134 152164.02 6800 0 -76500.62 0 -76500.62 -0.034796858 152164.03 6900 0 -76500.62 0 -76500.62 0.032790288 152164.02 7000 0 -76500.62 0 -76500.62 0.023979069 152164.02 7100 0 -76500.62 0 -76500.62 -0.089055543 152164.03 7200 0 -76500.62 0 -76500.62 0.16771374 152164.02 7300 0 -76500.62 0 -76500.62 0.032466325 152164.02 7400 0 -76500.62 0 -76500.62 0.0050021153 152164.03 7500 0 -76500.62 0 -76500.62 0.080900049 152164.02 7600 0 -76500.62 0 -76500.62 0.033120785 152164.03 7700 0 -76500.62 0 -76500.62 0.15926144 152164.03 7800 0 -76500.62 0 -76500.62 -0.13604821 152164.04 7900 0 -76500.62 0 -76500.62 2.3458793 152163.92 8000 0 -76500.62 0 -76500.62 0.17340218 152164.03 8100 0 -76500.62 0 -76500.62 -0.01873103 152164.04 8200 0 -76500.62 0 -76500.62 -0.11544694 152164.04 8300 0 -76500.62 0 -76500.62 0.083622615 152164.03 8400 0 -76500.62 0 -76500.62 0.0018717007 152164.04 8500 0 -76500.62 0 -76500.62 -0.35604645 152164.06 8600 0 -76500.62 0 -76500.62 0.21181191 152164.03 8700 0 -76500.62 0 -76500.62 0.031599338 152164.04 8800 0 -76500.62 0 -76500.62 -0.0020550764 152164.04 8900 0 -76500.62 0 -76500.62 0.014879963 152164.04 9000 0 -76500.62 0 -76500.62 -0.51866458 152164.07 9100 0 -76500.62 0 -76500.62 0.032196857 152164.04 9200 0 -76500.62 0 -76500.62 0.025524481 152164.04 9300 0 -76500.62 0 -76500.62 -0.15362023 152164.05 9400 0 -76500.62 0 -76500.62 0.16594692 152164.04 9500 0 -76500.62 0 -76500.62 0.022153025 152164.04 9600 0 -76500.62 0 -76500.62 -0.003051946 152164.05 9700 0 -76500.62 0 -76500.62 -0.0026799624 152164.05 9800 0 -76500.62 0 -76500.62 -0.20549915 152164.06 9900 0 -76500.62 0 -76500.62 -0.098540055 152164.06 10000 0 -76500.62 0 -76500.62 0.063995241 152164.05 10100 0 -76500.62 0 -76500.62 -0.017187446 152164.06 10200 0 -76500.62 0 -76500.62 0.041200316 152164.05 10300 0 -76500.62 0 -76500.62 -0.05023989 152164.06 10400 0 -76500.62 0 -76500.62 0.04429845 152164.05 10500 0 -76500.62 0 -76500.62 -0.21702168 152164.07 10600 0 -76500.62 0 -76500.62 0.006865291 152164.05 10700 0 -76500.62 0 -76500.62 0.0021207606 152164.06 10800 0 -76500.62 0 -76500.62 -0.080435946 152164.06 10900 0 -76500.62 0 -76500.62 -0.0064553027 152164.06 11000 0 -76500.62 0 -76500.62 0.010380995 152164.05 11100 0 -76500.62 0 -76500.62 -0.48255547 152164.08 11200 0 -76500.62 0 -76500.62 0.08526567 152164.05 11300 0 -76500.62 0 -76500.62 0.0095343943 152164.06 11400 0 -76500.62 0 -76500.62 0.040844233 152164.05 11500 0 -76500.62 0 -76500.62 0.0051447086 152164.06 11600 0 -76500.62 0 -76500.62 0.013943382 152164.05 11700 0 -76500.62 0 -76500.62 0.014677016 152164.05 11800 0 -76500.62 0 -76500.62 0.3352274 152164.04 11900 0 -76500.62 0 -76500.62 -0.34317979 152164.07 12000 0 -76500.62 0 -76500.62 0.061684965 152164.05 12100 0 -76500.62 0 -76500.62 -0.011658945 152164.06 12200 0 -76500.62 0 -76500.62 -0.031018377 152164.06 12300 0 -76500.62 0 -76500.62 0.05300434 152164.05 12400 0 -76500.62 0 -76500.62 0.0016991813 152164.06 12500 0 -76500.62 0 -76500.62 -0.11607452 152164.06 12600 0 -76500.62 0 -76500.62 -0.11616509 152164.06 12700 0 -76500.62 0 -76500.62 -0.024675577 152164.06 12800 0 -76500.62 0 -76500.62 -0.00051401583 152164.06 12900 0 -76500.62 0 -76500.62 -0.031987766 152164.06 13000 0 -76500.62 0 -76500.62 0.011539194 152164.06 13100 0 -76500.62 0 -76500.62 0.016135812 152164.06 13200 0 -76500.62 0 -76500.62 -0.011067153 152164.06 13300 0 -76500.62 0 -76500.62 0.0091453492 152164.06 13400 0 -76500.62 0 -76500.62 0.0010875489 152164.06 13500 0 -76500.62 0 -76500.62 -0.017954145 152164.06 13600 0 -76500.62 0 -76500.62 -0.40767749 152164.08 13700 0 -76500.62 0 -76500.62 -0.044819118 152164.06 13800 0 -76500.62 0 -76500.62 0.4269824 152164.03 13900 0 -76500.62 0 -76500.62 0.046475343 152164.05 14000 0 -76500.62 0 -76500.62 0.031945026 152164.05 14100 0 -76500.62 0 -76500.62 0.0026574681 152164.06 14200 0 -76500.62 0 -76500.62 0.0012728978 152164.06 14300 0 -76500.62 0 -76500.62 0.15458927 152164.05 14400 0 -76500.62 0 -76500.62 -0.00035646313 152164.06 14500 0 -76500.62 0 -76500.62 -0.0025319568 152164.06 14600 0 -76500.62 0 -76500.62 0.02270973 152164.06 14700 0 -76500.62 0 -76500.62 -0.017209412 152164.06 14800 0 -76500.62 0 -76500.62 -0.031059835 152164.06 14900 0 -76500.62 0 -76500.62 0.0024881136 152164.06 15000 0 -76500.62 0 -76500.62 0.00083824966 152164.06 15100 0 -76500.62 0 -76500.62 0.0006533069 152164.06 15200 0 -76500.62 0 -76500.62 -0.0056153406 152164.06 15300 0 -76500.62 0 -76500.62 -0.0034048838 152164.06 15400 0 -76500.62 0 -76500.62 -0.0008864839 152164.06 15500 0 -76500.62 0 -76500.62 -0.0023960994 152164.06 15600 0 -76500.62 0 -76500.62 -0.050696777 152164.07 15700 0 -76500.62 0 -76500.62 -0.31028432 152164.08 15800 0 -76500.62 0 -76500.62 0.010515627 152164.06 15900 0 -76500.62 0 -76500.62 -0.0017755928 152164.06 16000 0 -76500.62 0 -76500.62 -0.0030600959 152164.06 16100 0 -76500.62 0 -76500.62 0.0036766069 152164.06 16200 0 -76500.62 0 -76500.62 -0.398372 152164.08 16300 0 -76500.62 0 -76500.62 -0.0013923059 152164.06 16400 0 -76500.62 0 -76500.62 0.030710459 152164.06 16500 0 -76500.62 0 -76500.62 -0.024450805 152164.06 16600 0 -76500.62 0 -76500.62 0.0085463492 152164.06 16700 0 -76500.62 0 -76500.62 0.19696369 152164.05 16800 0 -76500.62 0 -76500.62 -0.00045308528 152164.06 16900 0 -76500.62 0 -76500.62 -0.75658987 152164.1 17000 0 -76500.62 0 -76500.62 0.022220618 152164.06 17100 0 -76500.62 0 -76500.62 -0.01071342 152164.06 17200 0 -76500.62 0 -76500.62 -0.00072978426 152164.06 17300 0 -76500.62 0 -76500.62 -0.00056444351 152164.06 17400 0 -76500.62 0 -76500.62 -0.0091033651 152164.06 17500 0 -76500.62 0 -76500.62 -0.21258714 152164.07 17600 0 -76500.62 0 -76500.62 0.040909127 152164.06 17700 0 -76500.62 0 -76500.62 -0.0058687544 152164.06 17800 0 -76500.62 0 -76500.62 -0.064172622 152164.07 17900 0 -76500.62 0 -76500.62 0.1316147 152164.06 18000 0 -76500.62 0 -76500.62 0.0080801027 152164.06 18100 0 -76500.62 0 -76500.62 0.00048404364 152164.06 18200 0 -76500.62 0 -76500.62 0.0060455405 152164.06 18300 0 -76500.62 0 -76500.62 0.017689971 152164.06 18400 0 -76500.62 0 -76500.62 -0.048699814 152164.07 18500 0 -76500.62 0 -76500.62 -0.11091141 152164.07 18600 0 -76500.62 0 -76500.62 -0.021640005 152164.06 18700 0 -76500.62 0 -76500.62 -0.0045772108 152164.06 18800 0 -76500.62 0 -76500.62 0.0062963716 152164.06 18900 0 -76500.62 0 -76500.62 0.017350993 152164.06 19000 0 -76500.62 0 -76500.62 -0.0005009256 152164.06 19100 0 -76500.62 0 -76500.62 0.025264894 152164.06 19200 0 -76500.62 0 -76500.62 -9.0144851e-05 152164.06 19300 0 -76500.62 0 -76500.62 0.039990407 152164.06 19400 0 -76500.62 0 -76500.62 -0.010370813 152164.06 19500 0 -76500.62 0 -76500.62 0.010596052 152164.06 19600 0 -76500.62 0 -76500.62 0.013701063 152164.06 19700 0 -76500.62 0 -76500.62 0.00033919108 152164.06 19800 0 -76500.62 0 -76500.62 -0.087429406 152164.07 19900 0 -76500.62 0 -76500.62 0.13685643 152164.06 20000 0 -76500.62 0 -76500.62 0.21097362 152164.05 20100 0 -76500.62 0 -76500.62 0.0014552213 152164.06 20200 0 -76500.62 0 -76500.62 -0.00022290108 152164.06 20300 0 -76500.62 0 -76500.62 -0.025058907 152164.06 20400 0 -76500.62 0 -76500.62 0.01255449 152164.06 20500 0 -76500.62 0 -76500.62 -0.0061354245 152164.06 20600 0 -76500.62 0 -76500.62 -0.0093573918 152164.06 20700 0 -76500.62 0 -76500.62 -0.0070964749 152164.06 20800 0 -76500.62 0 -76500.62 -0.20060831 152164.07 20900 0 -76500.62 0 -76500.62 -0.068241313 152164.07 21000 0 -76500.62 0 -76500.62 0.005861095 152164.06 21100 0 -76500.62 0 -76500.62 -0.34826474 152164.08 21200 0 -76500.62 0 -76500.62 -0.0019725016 152164.06 21300 0 -76500.62 0 -76500.62 -0.080657065 152164.07 21400 0 -76500.62 0 -76500.62 0.039309042 152164.06 21500 0 -76500.62 0 -76500.62 -0.00065739432 152164.06 21600 0 -76500.62 0 -76500.62 0.013517438 152164.06 21700 0 -76500.62 0 -76500.62 0.0073409888 152164.06 21800 0 -76500.62 0 -76500.62 0.03245322 152164.06 21900 0 -76500.62 0 -76500.62 0.00043565426 152164.06 22000 0 -76500.62 0 -76500.62 0.00031586046 152164.06 22100 0 -76500.62 0 -76500.62 0.0051678076 152164.06 22200 0 -76500.62 0 -76500.62 0.019222996 152164.06 22300 0 -76500.62 0 -76500.62 -0.18762061 152164.07 22400 0 -76500.62 0 -76500.62 -0.0018667688 152164.06 22500 0 -76500.62 0 -76500.62 -0.013737514 152164.06 22600 0 -76500.62 0 -76500.62 0.03633194 152164.06 22700 0 -76500.62 0 -76500.62 0.00067347034 152164.06 22800 0 -76500.62 0 -76500.62 -0.27988822 152164.08 22900 0 -76500.62 0 -76500.62 -0.24045139 152164.08 23000 0 -76500.62 0 -76500.62 -0.00037178652 152164.06 23100 0 -76500.62 0 -76500.62 -0.00040195464 152164.06 23200 0 -76500.62 0 -76500.62 -0.0024087619 152164.06 23215 0 -76500.62 0 -76500.62 4.4725435e-05 152164.06 Loop time of 274.567 on 32 procs for 20214 steps with 8640 atoms 79.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4208613 -76500.620127 -76500.620127 Force two-norm initial, final = 343.536 9.71226e-05 Force max component initial, final = 327.355 2.85775e-05 Final line search alpha, max atom move = 1 2.85775e-05 Iterations, force evaluations = 20214 56098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.24 | 200.84 | 218.84 | 148.0 | 73.15 Neigh | 9.9502 | 21.961 | 26.053 | 117.1 | 8.00 Comm | 18.332 | 37.244 | 85.308 | 388.6 | 13.56 Output | 0.019561 | 0.019907 | 0.021407 | 0.2 | 0.01 Modify | 0.082797 | 0.1122 | 0.14638 | 5.6 | 0.04 Other | | 14.39 | | | 5.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 12116 Dangerous builds = 8371 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23215 0 -76500.62 0 -76500.62 4.4725435e-05 152164.06 23281 0 -76500.62 0 -76500.62 0.00025156818 152164.06 Loop time of 0.680571 on 32 procs for 66 steps with 8640 atoms 78.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.620127 -76500.620127 -76500.620127 Force two-norm initial, final = 9.71309e-05 9.62042e-05 Force max component initial, final = 2.86071e-05 4.00527e-05 Final line search alpha, max atom move = 1 4.00527e-05 Iterations, force evaluations = 66 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38671 | 0.50159 | 0.55105 | 8.0 | 73.70 Neigh | 0.018049 | 0.039847 | 0.047273 | 5.0 | 5.85 Comm | 0.042604 | 0.091563 | 0.21127 | 19.6 | 13.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020051 | 0.00027655 | 0.00036216 | 0.3 | 0.04 Other | | 0.04729 | | | 6.95 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 22 Dangerous builds = 14 print "GAMMA: $a $b ${ener}" GAMMA: 4 18 -76500.6201270118 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 19*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 1.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-19y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76258.65 0 -76258.65 3763.6491 100 0 -76495.602 0 -76495.602 -4326.3256 200 0 -76499.517 0 -76499.517 -3806.3784 300 0 -76499.997 0 -76499.997 -2678.782 400 0 -76500.253 0 -76500.253 -1727.4056 500 0 -76500.428 0 -76500.428 -664.25281 600 0 -76500.451 0 -76500.451 -563.28041 700 0 -76500.501 0 -76500.501 137.80989 800 0 -76500.507 0 -76500.507 168.25782 900 0 -76500.51 0 -76500.51 220.18264 1000 0 -76500.514 0 -76500.514 325.83965 1100 0 -76500.516 0 -76500.516 396.31832 1200 0 -76500.518 0 -76500.518 474.96736 1300 0 -76500.519 0 -76500.519 494.70525 1400 0 -76500.519 0 -76500.519 522.45568 1500 0 -76500.521 0 -76500.521 608.81543 1600 0 -76500.521 0 -76500.521 634.27493 1700 0 -76500.522 0 -76500.522 726.82562 1800 0 -76500.522 0 -76500.522 733.02791 1900 0 -76500.522 0 -76500.522 741.41408 2000 0 -76500.522 0 -76500.522 747.89267 2100 0 -76500.522 0 -76500.522 751.41268 2200 0 -76500.522 0 -76500.522 752.90782 2300 0 -76500.522 0 -76500.522 758.12886 2400 0 -76500.522 0 -76500.522 776.80252 2500 0 -76500.522 0 -76500.522 777.3574 2600 0 -76500.522 0 -76500.522 777.36552 2700 0 -76500.522 0 -76500.522 777.34748 2800 0 -76500.522 0 -76500.522 777.37872 2900 0 -76500.522 0 -76500.522 777.34145 3000 0 -76500.522 0 -76500.522 777.33444 3100 0 -76500.522 0 -76500.522 777.33741 3200 0 -76500.522 0 -76500.522 777.32661 3300 0 -76500.522 0 -76500.522 777.34061 3400 0 -76500.522 0 -76500.522 777.32039 3462 0 -76500.522 0 -76500.522 777.32074 Loop time of 73.2154 on 32 procs for 3462 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76258.6497966 -76500.5216546 -76500.5216546 Force two-norm initial, final = 154.848 8.04575e-05 Force max component initial, final = 20.7241 2.0197e-05 Final line search alpha, max atom move = 1 2.0197e-05 Iterations, force evaluations = 3462 17040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.068 | 59.847 | 66.769 | 104.6 | 81.74 Neigh | 0.0016439 | 0.0036803 | 0.004519 | 1.5 | 0.01 Comm | 4.9786 | 10.869 | 25.158 | 214.6 | 14.85 Output | 0.0031731 | 0.0032766 | 0.0035489 | 0.1 | 0.00 Modify | 0.024044 | 0.032863 | 0.042303 | 2.7 | 0.04 Other | | 2.459 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.2 ave 39711 max 17754 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090056 Ave neighs/atom = 126.164 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3462 0 -76500.522 0 -76500.522 777.32074 3464 0 -76500.522 0 -76500.522 777.32091 Loop time of 0.0336244 on 32 procs for 2 steps with 8640 atoms 59.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.5216546 -76500.5216546 -76500.5216546 Force two-norm initial, final = 8.04575e-05 4.8035e-05 Force max component initial, final = 2.0197e-05 7.97603e-06 Final line search alpha, max atom move = 1 7.97603e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013006 | 0.018127 | 0.020256 | 1.9 | 53.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014293 | 0.0033038 | 0.0078437 | 3.9 | 9.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 9.8348e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01218 | | | 36.24 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.6 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090546 Ave neighs/atom = 126.221 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3464 0 -76500.522 0 -76500.522 777.32091 152119.73 3500 0 -76500.717 0 -76500.717 33.520556 152161.19 3600 0 -76500.718 0 -76500.718 2.8629367 152162.76 3700 0 -76500.718 0 -76500.718 0.083349427 152162.97 3800 0 -76500.718 0 -76500.718 -1.5052349 152163.33 3900 0 -76500.718 0 -76500.718 3.8515229 152162.83 4000 0 -76500.718 0 -76500.718 -0.051335166 152163.04 4100 0 -76500.718 0 -76500.718 -0.13192276 152163.04 4200 0 -76500.718 0 -76500.718 1.7045423 152162.96 4300 0 -76500.718 0 -76500.718 0.047845361 152163.09 4400 0 -76500.718 0 -76500.718 -0.19636415 152163.1 4500 0 -76500.718 0 -76500.718 0.24567213 152163.05 4600 0 -76500.718 0 -76500.718 0.5448585 152163.08 4700 0 -76500.718 0 -76500.718 -0.03799463 152163.17 4800 0 -76500.718 0 -76500.718 0.45949318 152163.18 4900 0 -76500.718 0 -76500.718 0.10712661 152163.21 5000 0 -76500.718 0 -76500.718 -0.22097463 152163.23 5100 0 -76500.718 0 -76500.718 0.013609934 152163.28 5200 0 -76500.718 0 -76500.718 -0.021658963 152163.3 5300 0 -76500.718 0 -76500.718 0.018719132 152163.33 5400 0 -76500.718 0 -76500.718 0.40258555 152163.31 5500 0 -76500.718 0 -76500.718 0.11627976 152163.33 5600 0 -76500.718 0 -76500.718 -0.0068165433 152163.35 5700 0 -76500.718 0 -76500.718 1.2506221 152163.43 5800 0 -76500.718 0 -76500.718 -0.033270436 152163.51 5900 0 -76500.718 0 -76500.718 0.051402271 152163.51 6000 0 -76500.718 0 -76500.718 14.29222 152162.86 6100 0 -76500.718 0 -76500.718 -2.931305 152163.73 6200 0 -76500.718 0 -76500.718 -0.25090503 152163.63 6300 0 -76500.718 0 -76500.718 -0.18090393 152163.63 6400 0 -76500.718 0 -76500.718 -0.090836326 152163.63 6500 0 -76500.718 0 -76500.718 -0.0052086228 152163.62 6600 0 -76500.719 0 -76500.719 -0.088258551 152163.63 6700 0 -76500.719 0 -76500.719 0.14213079 152163.62 6800 0 -76500.719 0 -76500.719 1.9331606 152163.52 6900 0 -76500.719 0 -76500.719 0.094434176 152163.62 7000 0 -76500.719 0 -76500.719 0.2913257 152163.62 7100 0 -76500.719 0 -76500.719 0.4128785 152163.61 7200 0 -76500.719 0 -76500.719 0.17544689 152163.64 7300 0 -76500.719 0 -76500.719 0.24722381 152163.63 7400 0 -76500.719 0 -76500.719 -0.013516251 152163.66 7500 0 -76500.719 0 -76500.719 0.81365532 152163.62 7600 0 -76500.719 0 -76500.719 0.32752276 152163.64 7700 0 -76500.719 0 -76500.719 -0.0056422793 152163.66 7800 0 -76500.719 0 -76500.719 -1.6895927 152163.74 7900 0 -76500.719 0 -76500.719 0.095246961 152163.65 8000 0 -76500.719 0 -76500.719 -0.043614308 152163.67 8100 0 -76500.719 0 -76500.719 0.034064858 152163.66 8200 0 -76500.719 0 -76500.719 0.17825453 152163.66 8300 0 -76500.719 0 -76500.719 -0.21969572 152163.68 8400 0 -76500.719 0 -76500.719 0.27141929 152163.65 8500 0 -76500.719 0 -76500.719 0.024536864 152163.66 8600 0 -76500.719 0 -76500.719 -0.21362778 152163.68 8700 0 -76500.719 0 -76500.719 -0.089999592 152163.67 8800 0 -76500.719 0 -76500.719 0.001063337 152163.67 8900 0 -76500.719 0 -76500.719 -0.14846961 152163.67 9000 0 -76500.719 0 -76500.719 1.0690737 152163.61 9100 0 -76500.719 0 -76500.719 0.053987087 152163.67 9200 0 -76500.719 0 -76500.719 0.0046074948 152163.67 9300 0 -76500.719 0 -76500.719 -1.3564562 152163.75 9400 0 -76500.719 0 -76500.719 0.042899338 152163.67 9500 0 -76500.719 0 -76500.719 -0.074166794 152163.68 9600 0 -76500.719 0 -76500.719 -0.021846019 152163.68 9700 0 -76500.719 0 -76500.719 -0.045939163 152163.68 9800 0 -76500.719 0 -76500.719 -0.63004565 152163.71 9900 0 -76500.719 0 -76500.719 -0.021207888 152163.68 10000 0 -76500.719 0 -76500.719 0.0074460603 152163.68 10100 0 -76500.719 0 -76500.719 -0.03216401 152163.68 10200 0 -76500.719 0 -76500.719 0.17708979 152163.67 10300 0 -76500.719 0 -76500.719 0.016300918 152163.68 10400 0 -76500.719 0 -76500.719 4.1809107e-05 152163.68 10500 0 -76500.719 0 -76500.719 -0.026719348 152163.68 10600 0 -76500.719 0 -76500.719 0.040995849 152163.68 10700 0 -76500.719 0 -76500.719 -0.72679953 152163.71 10800 0 -76500.719 0 -76500.719 0.036562015 152163.69 10900 0 -76500.719 0 -76500.719 -0.021624488 152163.69 11000 0 -76500.719 0 -76500.719 0.004030756 152163.69 11100 0 -76500.719 0 -76500.719 0.078354598 152163.69 11200 0 -76500.719 0 -76500.719 -0.040624483 152163.69 11300 0 -76500.719 0 -76500.719 0.0032670997 152163.69 11400 0 -76500.719 0 -76500.719 0.0027902423 152163.71 11500 0 -76500.719 0 -76500.719 0.0059750948 152163.71 11600 0 -76500.719 0 -76500.719 -0.035594775 152163.71 11700 0 -76500.719 0 -76500.719 0.092773329 152163.7 11800 0 -76500.719 0 -76500.719 0.019556207 152163.71 11900 0 -76500.719 0 -76500.719 -0.039733489 152163.71 12000 0 -76500.719 0 -76500.719 -0.0082212876 152163.71 12100 0 -76500.719 0 -76500.719 -0.018845583 152163.71 12200 0 -76500.719 0 -76500.719 -0.0078779503 152163.71 12300 0 -76500.719 0 -76500.719 -0.0059464891 152163.71 12400 0 -76500.719 0 -76500.719 -0.0034158168 152163.71 12500 0 -76500.719 0 -76500.719 0.01247816 152163.71 12600 0 -76500.719 0 -76500.719 -0.17531445 152163.72 12700 0 -76500.719 0 -76500.719 0.0079371979 152163.71 12800 0 -76500.719 0 -76500.719 -0.045495604 152163.71 12900 0 -76500.719 0 -76500.719 -0.54441815 152163.74 13000 0 -76500.719 0 -76500.719 0.0040135873 152163.71 13100 0 -76500.719 0 -76500.719 -0.0051852233 152163.71 13200 0 -76500.719 0 -76500.719 -0.0093678736 152163.71 13300 0 -76500.719 0 -76500.719 -0.0071795558 152163.71 13400 0 -76500.719 0 -76500.719 0.044832506 152163.71 13500 0 -76500.719 0 -76500.719 0.0024875503 152163.71 13600 0 -76500.719 0 -76500.719 -0.0042576763 152163.71 13700 0 -76500.719 0 -76500.719 -0.15887354 152163.72 13800 0 -76500.719 0 -76500.719 0.06475532 152163.71 13898 0 -76500.719 0 -76500.719 -0.0042387143 152163.71 Loop time of 159.746 on 32 procs for 10434 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.5216546 -76500.7186281 -76500.7186281 Force two-norm initial, final = 341.574 0.00409074 Force max component initial, final = 325.369 0.0029272 Final line search alpha, max atom move = 0.000702198 2.05547e-06 Iterations, force evaluations = 10434 32406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.43 | 116.16 | 126.3 | 109.0 | 72.72 Neigh | 6.2887 | 13.879 | 16.466 | 93.1 | 8.69 Comm | 10.647 | 21.569 | 49.071 | 293.0 | 13.50 Output | 0.0099359 | 0.010095 | 0.010962 | 0.2 | 0.01 Modify | 0.047594 | 0.065596 | 0.08411 | 4.1 | 0.04 Other | | 8.062 | | | 5.05 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 7659 Dangerous builds = 5569 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13898 0 -76500.719 0 -76500.719 -0.0042387143 152163.71 13900 0 -76500.719 0 -76500.719 -0.00071006399 152163.71 14000 0 -76500.719 0 -76500.719 -0.0061250158 152163.71 14100 0 -76500.719 0 -76500.719 -0.0010247463 152163.71 14200 0 -76500.719 0 -76500.719 0.038739427 152163.71 14300 0 -76500.719 0 -76500.719 -0.0027895261 152163.71 14400 0 -76500.719 0 -76500.719 0.0017417395 152163.71 14500 0 -76500.719 0 -76500.719 0.063711748 152163.71 14600 0 -76500.719 0 -76500.719 -0.076105166 152163.72 14658 0 -76500.719 0 -76500.719 -0.024565613 152163.71 Loop time of 10.3846 on 32 procs for 760 steps with 8640 atoms 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.7186281 -76500.7186283 -76500.7186283 Force two-norm initial, final = 0.00409207 0.00802407 Force max component initial, final = 0.00292673 0.00794937 Final line search alpha, max atom move = 0.00024407 1.9402e-06 Iterations, force evaluations = 760 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9058 | 7.6283 | 8.3727 | 30.6 | 73.46 Neigh | 0.29436 | 0.64862 | 0.76951 | 20.1 | 6.25 Comm | 0.66424 | 1.4078 | 3.2271 | 75.7 | 13.56 Output | 0.00075221 | 0.00077966 | 0.00083733 | 0.1 | 0.01 Modify | 0.0031402 | 0.0040799 | 0.0050552 | 0.8 | 0.04 Other | | 0.6951 | | | 6.69 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 358 Dangerous builds = 236 print "GAMMA: $a $b ${ener}" GAMMA: 4 19 -76500.7186282837 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 20*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-20y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76249.673 0 -76249.673 3753.4409 100 0 -76496.527 0 -76496.527 -4546.579 200 0 -76499.596 0 -76499.596 -4021.3346 300 0 -76500.069 0 -76500.069 -2666.5835 400 0 -76500.294 0 -76500.294 -1946.9397 500 0 -76500.403 0 -76500.403 -1393.1481 600 0 -76500.429 0 -76500.429 -1269.3549 700 0 -76500.543 0 -76500.543 -302.89585 800 0 -76500.574 0 -76500.574 173.34031 900 0 -76500.587 0 -76500.587 723.42395 1000 0 -76500.588 0 -76500.588 774.03801 1100 0 -76500.588 0 -76500.588 774.15939 1200 0 -76500.588 0 -76500.588 771.32145 1201 0 -76500.588 0 -76500.588 771.31346 Loop time of 15.9313 on 32 procs for 1201 steps with 8640 atoms 77.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76249.6726986 -76500.5875772 -76500.5875772 Force two-norm initial, final = 159.301 9.92655e-05 Force max component initial, final = 21.4319 1.77568e-05 Final line search alpha, max atom move = 1 1.77568e-05 Iterations, force evaluations = 1201 3645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2173 | 12.813 | 14.232 | 48.4 | 80.43 Neigh | 0.00082111 | 0.0018487 | 0.0023251 | 1.1 | 0.01 Comm | 1.1222 | 2.371 | 5.3754 | 99.1 | 14.88 Output | 0.0011504 | 0.0011915 | 0.0012929 | 0.1 | 0.01 Modify | 0.0052173 | 0.0071052 | 0.00949 | 1.3 | 0.04 Other | | 0.7374 | | | 4.63 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34043.2 ave 40180 max 17755 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089384 Ave neighs/atom = 126.086 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1201 0 -76500.588 0 -76500.588 771.31346 1202 0 -76500.588 0 -76500.588 771.31338 Loop time of 0.0251146 on 32 procs for 1 steps with 8640 atoms 60.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.5875772 -76500.5875772 -76500.5875772 Force two-norm initial, final = 9.92655e-05 5.57698e-05 Force max component initial, final = 1.77568e-05 1.83862e-05 Final line search alpha, max atom move = 1 1.83862e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079679 | 0.011168 | 0.012512 | 1.5 | 44.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084376 | 0.0020197 | 0.0048923 | 3.1 | 8.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.8636e-06 | 1.0252e-05 | 0.1 | 0.02 Other | | 0.01192 | | | 47.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39747 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1202 0 -76500.588 0 -76500.588 771.31338 152119.73 1300 0 -76500.781 0 -76500.781 10.167478 152162.22 1400 0 -76500.782 0 -76500.782 0.020210861 152162.89 1500 0 -76500.782 0 -76500.782 -2.7471154 152163.08 1600 0 -76500.782 0 -76500.782 -0.026328033 152162.94 1700 0 -76500.782 0 -76500.782 -0.2755532 152163.3 1800 0 -76500.782 0 -76500.782 -0.48087106 152163.54 1900 0 -76500.782 0 -76500.782 -0.21801772 152163.64 2000 0 -76500.782 0 -76500.782 0.044523772 152163.69 2100 0 -76500.782 0 -76500.782 0.055084801 152163.48 2200 0 -76500.782 0 -76500.782 -0.10030119 152163.49 2300 0 -76500.782 0 -76500.782 1.6135844 152163.37 2400 0 -76500.782 0 -76500.782 0.087356689 152163.44 2500 0 -76500.782 0 -76500.782 0.093573539 152163.42 2600 0 -76500.782 0 -76500.782 0.21911805 152163.4 2700 0 -76500.782 0 -76500.782 -0.53317113 152163.29 2800 0 -76500.782 0 -76500.782 -0.18451498 152163.29 2900 0 -76500.782 0 -76500.782 -0.15324938 152163.29 3000 0 -76500.782 0 -76500.782 -0.014674048 152163.29 3100 0 -76500.782 0 -76500.782 -0.14924193 152163.31 3200 0 -76500.782 0 -76500.782 0.093295082 152163.38 3300 0 -76500.782 0 -76500.782 0.001251184 152163.38 3400 0 -76500.782 0 -76500.782 -0.75537625 152163.4 3500 0 -76500.782 0 -76500.782 0.040961916 152163.36 3600 0 -76500.782 0 -76500.782 -0.051402172 152163.36 3700 0 -76500.782 0 -76500.782 0.061273822 152163.35 3800 0 -76500.782 0 -76500.782 -0.10835238 152163.34 3900 0 -76500.782 0 -76500.782 0.014334951 152163.34 4000 0 -76500.782 0 -76500.782 0.036550212 152163.33 4100 0 -76500.782 0 -76500.782 0.010565339 152163.33 4200 0 -76500.782 0 -76500.782 0.03406299 152163.33 4300 0 -76500.782 0 -76500.782 0.019265381 152163.33 4400 0 -76500.782 0 -76500.782 0.028187371 152163.33 4500 0 -76500.782 0 -76500.782 0.039282696 152163.34 4600 0 -76500.782 0 -76500.782 0.046407825 152163.35 4700 0 -76500.782 0 -76500.782 -0.0081082584 152163.36 4800 0 -76500.782 0 -76500.782 -0.014048854 152163.36 4900 0 -76500.782 0 -76500.782 -0.012071357 152163.36 5000 0 -76500.782 0 -76500.782 0.01725272 152163.36 5100 0 -76500.782 0 -76500.782 0.0112711 152163.36 5200 0 -76500.782 0 -76500.782 0.067908981 152163.35 5300 0 -76500.782 0 -76500.782 0.10747436 152163.35 5400 0 -76500.782 0 -76500.782 -0.03720216 152163.36 5500 0 -76500.782 0 -76500.782 0.085739301 152163.36 5600 0 -76500.782 0 -76500.782 0.061394848 152163.38 5700 0 -76500.782 0 -76500.782 -0.093335588 152163.39 5800 0 -76500.782 0 -76500.782 0.0059737805 152163.38 5900 0 -76500.782 0 -76500.782 0.023560701 152163.36 6000 0 -76500.782 0 -76500.782 0.0067627387 152163.36 6100 0 -76500.782 0 -76500.782 0.017870784 152163.37 6200 0 -76500.782 0 -76500.782 0.026485074 152163.36 6300 0 -76500.782 0 -76500.782 0.019891891 152163.36 6400 0 -76500.782 0 -76500.782 0.014213059 152163.37 6500 0 -76500.782 0 -76500.782 0.0018042016 152163.37 6600 0 -76500.782 0 -76500.782 -0.0045926245 152163.37 6700 0 -76500.782 0 -76500.782 -0.0077634258 152163.37 6800 0 -76500.782 0 -76500.782 -0.056670372 152163.37 6900 0 -76500.782 0 -76500.782 0.002098366 152163.37 7000 0 -76500.782 0 -76500.782 0.0032908181 152163.37 7100 0 -76500.782 0 -76500.782 0.0072467864 152163.37 7200 0 -76500.782 0 -76500.782 0.010777885 152163.37 7300 0 -76500.782 0 -76500.782 0.013260504 152163.37 7400 0 -76500.782 0 -76500.782 0.001941162 152163.37 7500 0 -76500.782 0 -76500.782 0.0015269302 152163.37 7600 0 -76500.782 0 -76500.782 0.0030874716 152163.37 7700 0 -76500.782 0 -76500.782 0.020626358 152163.37 7800 0 -76500.782 0 -76500.782 0.14311662 152163.36 7900 0 -76500.782 0 -76500.782 -0.00086730172 152163.37 8000 0 -76500.782 0 -76500.782 0.00051394999 152163.37 8100 0 -76500.782 0 -76500.782 -0.018576934 152163.36 8200 0 -76500.782 0 -76500.782 -0.0014997904 152163.36 8300 0 -76500.782 0 -76500.782 0.0017651739 152163.36 8400 0 -76500.782 0 -76500.782 -0.0026585509 152163.36 8500 0 -76500.782 0 -76500.782 0.0048590903 152163.36 8600 0 -76500.782 0 -76500.782 -0.0069076576 152163.36 8700 0 -76500.782 0 -76500.782 -0.0010206687 152163.36 8800 0 -76500.782 0 -76500.782 -0.0018867889 152163.36 8900 0 -76500.782 0 -76500.782 -0.013319204 152163.36 9000 0 -76500.782 0 -76500.782 0.0041263334 152163.36 9100 0 -76500.782 0 -76500.782 -0.0032622129 152163.36 9200 0 -76500.782 0 -76500.782 -0.04557489 152163.36 9300 0 -76500.782 0 -76500.782 -0.0038577355 152163.37 9400 0 -76500.782 0 -76500.782 -0.003577715 152163.37 9466 0 -76500.782 0 -76500.782 0.00032545008 152163.37 Loop time of 76.9124 on 32 procs for 8264 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.5875772 -76500.7821042 -76500.7821042 Force two-norm initial, final = 339.477 8.20314e-05 Force max component initial, final = 323.274 5.15115e-05 Final line search alpha, max atom move = 1 5.15115e-05 Iterations, force evaluations = 8264 16528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.377 | 58.52 | 64.221 | 90.1 | 76.09 Neigh | 1.5284 | 3.3742 | 4.0124 | 45.9 | 4.39 Comm | 5.0216 | 10.516 | 24.586 | 214.7 | 13.67 Output | 0.0080204 | 0.0082119 | 0.0088027 | 0.2 | 0.01 Modify | 0.023611 | 0.03316 | 0.044239 | 3.2 | 0.04 Other | | 4.461 | | | 5.80 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 1862 Dangerous builds = 1163 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9466 0 -76500.782 0 -76500.782 0.00032545008 152163.37 9467 0 -76500.782 0 -76500.782 -0.00038462733 152163.37 Loop time of 0.0259544 on 32 procs for 1 steps with 8640 atoms 52.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.7821042 -76500.7821042 -76500.7821042 Force two-norm initial, final = 8.2061e-05 8.52453e-05 Force max component initial, final = 5.1564e-05 3.96392e-05 Final line search alpha, max atom move = 1 3.96392e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007993 | 0.011203 | 0.012497 | 1.5 | 43.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085616 | 0.0020093 | 0.0049222 | 3.2 | 7.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 5.6773e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01274 | | | 49.07 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 4 20 -76500.7821042044 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 21*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.1 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-21y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76243.172 0 -76243.172 3802.1706 100 0 -76497.115 0 -76497.115 -4776.9939 200 0 -76499.448 0 -76499.448 -4331.9184 300 0 -76499.798 0 -76499.798 -3589.0348 400 0 -76500.248 0 -76500.248 -2285.2408 500 0 -76500.364 0 -76500.364 -1762.7711 600 0 -76500.503 0 -76500.503 -972.09248 700 0 -76500.617 0 -76500.617 583.8786 800 0 -76500.618 0 -76500.618 744.35583 900 0 -76500.619 0 -76500.619 772.40094 1000 0 -76500.619 0 -76500.619 768.08788 1063 0 -76500.619 0 -76500.619 767.2368 Loop time of 12.1124 on 32 procs for 1063 steps with 8640 atoms 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76243.1722384 -76500.6185257 -76500.6185257 Force two-norm initial, final = 162.113 9.34847e-05 Force max component initial, final = 21.9613 1.36069e-05 Final line search alpha, max atom move = 1 1.36069e-05 Iterations, force evaluations = 1063 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0809 | 9.847 | 10.93 | 42.5 | 81.30 Neigh | 0.00082517 | 0.0018504 | 0.0023301 | 1.1 | 0.02 Comm | 0.86483 | 1.8162 | 4.1378 | 87.4 | 14.99 Output | 0.00092101 | 0.00094967 | 0.0010374 | 0.1 | 0.01 Modify | 0.0041602 | 0.0053678 | 0.0069931 | 0.9 | 0.04 Other | | 0.441 | | | 3.64 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34044 ave 40180 max 17755 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089408 Ave neighs/atom = 126.089 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1063 0 -76500.619 0 -76500.619 767.2368 1064 0 -76500.619 0 -76500.619 767.23666 Loop time of 0.0268043 on 32 procs for 1 steps with 8640 atoms 58.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6185257 -76500.6185257 -76500.6185257 Force two-norm initial, final = 9.34847e-05 5.20756e-05 Force max component initial, final = 1.36069e-05 1.14846e-05 Final line search alpha, max atom move = 1 1.14846e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007961 | 0.01114 | 0.012392 | 1.5 | 41.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084901 | 0.0019796 | 0.0048761 | 3.2 | 7.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.78e-06 | 1.2159e-05 | 0.1 | 0.03 Other | | 0.01368 | | | 51.03 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34082.2 ave 39753 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090632 Ave neighs/atom = 126.231 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1064 0 -76500.619 0 -76500.619 767.23666 152119.73 1100 0 -76500.81 0 -76500.81 0.099999495 152162.35 1200 0 -76500.81 0 -76500.81 -0.060090459 152162.52 1300 0 -76500.81 0 -76500.81 -0.044318004 152162.56 1400 0 -76500.81 0 -76500.81 -3.594251 152162.86 1500 0 -76500.81 0 -76500.81 -0.15231215 152162.72 1600 0 -76500.81 0 -76500.81 0.10541491 152162.73 1700 0 -76500.81 0 -76500.81 0.44760869 152162.76 1800 0 -76500.81 0 -76500.81 0.49387404 152163.15 1900 0 -76500.81 0 -76500.81 0.17044276 152163.29 2000 0 -76500.81 0 -76500.81 0.10971462 152163.35 2100 0 -76500.81 0 -76500.81 0.075517823 152163.4 2200 0 -76500.81 0 -76500.81 0.28791381 152163.48 2300 0 -76500.81 0 -76500.81 -4.4446347 152163.73 2400 0 -76500.81 0 -76500.81 1.0837138 152163.39 2500 0 -76500.81 0 -76500.81 -0.12940873 152163.39 2600 0 -76500.81 0 -76500.81 -0.1880388 152163.38 2700 0 -76500.81 0 -76500.81 -0.75190377 152163.31 2800 0 -76500.81 0 -76500.81 -0.56059478 152163.18 2900 0 -76500.81 0 -76500.81 -0.0074994117 152163.15 3000 0 -76500.81 0 -76500.81 -0.18697403 152163.18 3100 0 -76500.81 0 -76500.81 -0.072515555 152163.11 3200 0 -76500.81 0 -76500.81 -0.51893586 152163.11 3300 0 -76500.81 0 -76500.81 0.02083122 152163.09 3400 0 -76500.81 0 -76500.81 -0.0040483385 152163.08 3500 0 -76500.81 0 -76500.81 -0.098014647 152163.12 3600 0 -76500.81 0 -76500.81 -0.055813036 152163.1 3700 0 -76500.81 0 -76500.81 -0.094365715 152163.1 3800 0 -76500.81 0 -76500.81 -0.0012616337 152163.07 3900 0 -76500.81 0 -76500.81 -0.21059931 152163.09 4000 0 -76500.81 0 -76500.81 -0.00018759691 152163.08 4100 0 -76500.81 0 -76500.81 -0.066319848 152163.08 4200 0 -76500.81 0 -76500.81 -8.0257049e-05 152163.08 4300 0 -76500.81 0 -76500.81 -0.064421318 152163.09 4400 0 -76500.81 0 -76500.81 -0.080212311 152163.11 4500 0 -76500.81 0 -76500.81 -0.20866102 152163.14 4600 0 -76500.81 0 -76500.81 -0.027547612 152163.12 4700 0 -76500.81 0 -76500.81 -0.041911915 152163.11 4800 0 -76500.81 0 -76500.81 0.023317871 152163.11 4900 0 -76500.81 0 -76500.81 -0.028919228 152163.11 5000 0 -76500.81 0 -76500.81 0.17734961 152163.11 5100 0 -76500.81 0 -76500.81 0.011774158 152163.11 5200 0 -76500.81 0 -76500.81 0.0040503308 152163.11 5300 0 -76500.81 0 -76500.81 0.018626858 152163.11 5400 0 -76500.81 0 -76500.81 0.027801941 152163.11 5500 0 -76500.81 0 -76500.81 0.067807298 152163.11 5600 0 -76500.81 0 -76500.81 -0.040181202 152163.12 5700 0 -76500.81 0 -76500.81 -0.015323955 152163.11 5800 0 -76500.81 0 -76500.81 -0.030094279 152163.11 5900 0 -76500.81 0 -76500.81 0.041016554 152163.1 6000 0 -76500.81 0 -76500.81 0.064410855 152163.1 6100 0 -76500.81 0 -76500.81 0.0070393503 152163.1 6200 0 -76500.81 0 -76500.81 0.0038406306 152163.1 6300 0 -76500.81 0 -76500.81 -0.0005982441 152163.1 6400 0 -76500.81 0 -76500.81 0.0023261561 152163.1 6500 0 -76500.81 0 -76500.81 -0.039606397 152163.11 6600 0 -76500.81 0 -76500.81 -0.015795733 152163.1 6700 0 -76500.81 0 -76500.81 -0.0082581659 152163.09 6800 0 -76500.81 0 -76500.81 0.008368577 152163.09 6900 0 -76500.81 0 -76500.81 -0.0095870124 152163.1 7000 0 -76500.81 0 -76500.81 -0.072200235 152163.11 7100 0 -76500.81 0 -76500.81 -0.0058691707 152163.11 7200 0 -76500.81 0 -76500.81 0.14962255 152163.1 7300 0 -76500.81 0 -76500.81 0.010287304 152163.11 7400 0 -76500.81 0 -76500.81 0.0063567567 152163.1 7500 0 -76500.81 0 -76500.81 -0.0043698655 152163.1 7600 0 -76500.81 0 -76500.81 0.0017784466 152163.1 7700 0 -76500.81 0 -76500.81 0.00063662298 152163.1 7800 0 -76500.81 0 -76500.81 0.00015241533 152163.1 7900 0 -76500.81 0 -76500.81 -0.011600775 152163.1 8000 0 -76500.81 0 -76500.81 0.0054069104 152163.1 8100 0 -76500.81 0 -76500.81 0.030638474 152163.1 8200 0 -76500.81 0 -76500.81 0.0098419656 152163.1 8300 0 -76500.81 0 -76500.81 0.032180291 152163.09 8400 0 -76500.81 0 -76500.81 0.011342391 152163.09 8500 0 -76500.81 0 -76500.81 0.011369315 152163.09 8600 0 -76500.81 0 -76500.81 -0.015778951 152163.1 8700 0 -76500.81 0 -76500.81 0.0026106147 152163.1 8800 0 -76500.81 0 -76500.81 0.017402589 152163.1 8900 0 -76500.81 0 -76500.81 0.0037679175 152163.1 9000 0 -76500.81 0 -76500.81 0.0067504663 152163.1 9100 0 -76500.81 0 -76500.81 0.042958385 152163.1 9175 0 -76500.81 0 -76500.81 0.0002868485 152163.1 Loop time of 76.891 on 32 procs for 8111 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6185257 -76500.8104634 -76500.8104634 Force two-norm initial, final = 337.328 9.87263e-05 Force max component initial, final = 321.287 4.41724e-05 Final line search alpha, max atom move = 1 4.41724e-05 Iterations, force evaluations = 8111 16222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.398 | 57.727 | 63.268 | 85.6 | 75.08 Neigh | 1.973 | 4.3765 | 5.2418 | 52.5 | 5.69 Comm | 5.0451 | 10.498 | 24.139 | 210.0 | 13.65 Output | 0.0077245 | 0.0079746 | 0.0085969 | 0.2 | 0.01 Modify | 0.023795 | 0.031999 | 0.042001 | 2.7 | 0.04 Other | | 4.249 | | | 5.53 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 2404 Dangerous builds = 1578 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9175 0 -76500.81 0 -76500.81 0.0002868485 152163.1 9180 0 -76500.81 0 -76500.81 0.00037198881 152163.1 Loop time of 0.0608585 on 32 procs for 5 steps with 8640 atoms 70.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.8104634 -76500.8104634 -76500.8104634 Force two-norm initial, final = 9.87437e-05 9.10553e-05 Force max component initial, final = 4.42171e-05 3.67589e-05 Final line search alpha, max atom move = 1 3.67589e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028155 | 0.039001 | 0.043485 | 2.7 | 64.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029783 | 0.0069565 | 0.016482 | 5.7 | 11.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 2.4587e-05 | 4.077e-05 | 0.2 | 0.04 Other | | 0.01488 | | | 24.44 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 4 21 -76500.8104633859 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 22*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.2 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-22y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76240.104 0 -76240.104 3853.884 100 0 -76497.023 0 -76497.023 -4787.3028 200 0 -76499.644 0 -76499.644 -3973.8523 300 0 -76499.853 0 -76499.853 -3431.3028 400 0 -76500.063 0 -76500.063 -2877.0056 500 0 -76500.438 0 -76500.438 -1283.2436 600 0 -76500.572 0 -76500.572 -143.95003 700 0 -76500.604 0 -76500.604 700.04131 800 0 -76500.605 0 -76500.605 762.788 900 0 -76500.605 0 -76500.605 764.72455 1000 0 -76500.605 0 -76500.605 760.76453 1025 0 -76500.605 0 -76500.605 760.55707 Loop time of 12.0306 on 32 procs for 1025 steps with 8640 atoms 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76240.1039948 -76500.6046356 -76500.6046356 Force two-norm initial, final = 163.399 9.33959e-05 Force max component initial, final = 22.2221 1.16276e-05 Final line search alpha, max atom move = 1 1.16276e-05 Iterations, force evaluations = 1025 2781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0144 | 9.728 | 10.814 | 42.1 | 80.86 Neigh | 0.00082493 | 0.0018521 | 0.002336 | 1.1 | 0.02 Comm | 0.85874 | 1.8028 | 4.0604 | 86.6 | 14.98 Output | 0.00093961 | 0.00096926 | 0.0010257 | 0.1 | 0.01 Modify | 0.0041368 | 0.0052717 | 0.0066934 | 0.9 | 0.04 Other | | 0.4917 | | | 4.09 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34046.2 ave 40180 max 17755 min Histogram: 4 2 0 2 0 0 0 0 8 16 Total # of neighbors = 1089480 Ave neighs/atom = 126.097 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1025 0 -76500.605 0 -76500.605 760.55707 1026 0 -76500.605 0 -76500.605 760.5571 Loop time of 0.0250569 on 32 procs for 1 steps with 8640 atoms 53.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6046356 -76500.6046356 -76500.6046356 Force two-norm initial, final = 9.33959e-05 4.8221e-05 Force max component initial, final = 1.16276e-05 7.30706e-06 Final line search alpha, max atom move = 1 7.30706e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007937 | 0.011124 | 0.012438 | 1.5 | 44.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008328 | 0.0019987 | 0.0048921 | 3.2 | 7.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.8471e-06 | 1.5259e-05 | 0.1 | 0.03 Other | | 0.01193 | | | 47.60 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.8 ave 39754 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090680 Ave neighs/atom = 126.236 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1026 0 -76500.605 0 -76500.605 760.5571 152119.73 1100 0 -76500.793 0 -76500.793 -2.1620169 152162.34 1200 0 -76500.793 0 -76500.793 1.1945669 152162.1 1300 0 -76500.793 0 -76500.793 -0.77570806 152162.29 1400 0 -76500.793 0 -76500.793 -0.19936967 152162.27 1500 0 -76500.793 0 -76500.793 -0.144153 152162.26 1600 0 -76500.793 0 -76500.793 -0.71059622 152162.42 1700 0 -76500.793 0 -76500.793 -0.69251523 152162.43 1800 0 -76500.793 0 -76500.793 0.0435416 152162.43 1900 0 -76500.793 0 -76500.793 -0.054214601 152162.48 2000 0 -76500.793 0 -76500.793 0.16493976 152162.52 2100 0 -76500.793 0 -76500.793 -0.13162419 152162.6 2200 0 -76500.793 0 -76500.793 0.013286772 152162.6 2300 0 -76500.793 0 -76500.793 -0.0025927785 152162.61 2400 0 -76500.793 0 -76500.793 -0.18202813 152162.67 2500 0 -76500.793 0 -76500.793 0.072275844 152162.66 2600 0 -76500.793 0 -76500.793 0.029167438 152162.66 2700 0 -76500.793 0 -76500.793 -0.041430898 152162.66 2800 0 -76500.793 0 -76500.793 -0.022137038 152162.65 2900 0 -76500.793 0 -76500.793 -0.024672458 152162.64 3000 0 -76500.793 0 -76500.793 0.24938698 152162.61 3100 0 -76500.793 0 -76500.793 -0.016157015 152162.62 3200 0 -76500.793 0 -76500.793 0.4619586 152162.58 3300 0 -76500.793 0 -76500.793 -0.0033834798 152162.61 3400 0 -76500.793 0 -76500.793 0.020192926 152162.64 3500 0 -76500.793 0 -76500.793 0.019225555 152162.65 3600 0 -76500.793 0 -76500.793 -0.025057305 152162.65 3700 0 -76500.793 0 -76500.793 -0.018822055 152162.65 3800 0 -76500.793 0 -76500.793 -0.0059085889 152162.65 3900 0 -76500.793 0 -76500.793 -0.024058791 152162.65 4000 0 -76500.793 0 -76500.793 0.00080534337 152162.65 4100 0 -76500.793 0 -76500.793 0.0020069672 152162.65 4200 0 -76500.793 0 -76500.793 -0.079423683 152162.66 4300 0 -76500.793 0 -76500.793 -0.00061781624 152162.66 4400 0 -76500.793 0 -76500.793 0.0011912318 152162.66 4500 0 -76500.793 0 -76500.793 -0.020527887 152162.66 4600 0 -76500.793 0 -76500.793 -0.0011358717 152162.65 4700 0 -76500.793 0 -76500.793 -0.0014071546 152162.65 4800 0 -76500.793 0 -76500.793 0.0040611176 152162.66 4900 0 -76500.793 0 -76500.793 -0.0021403413 152162.66 5000 0 -76500.793 0 -76500.793 0.0029021327 152162.66 5100 0 -76500.793 0 -76500.793 -0.00019351085 152162.66 5200 0 -76500.793 0 -76500.793 0.0017436853 152162.65 5300 0 -76500.793 0 -76500.793 -0.0033558034 152162.66 5400 0 -76500.793 0 -76500.793 -0.0068150343 152162.66 5500 0 -76500.793 0 -76500.793 0.011165968 152162.66 5600 0 -76500.793 0 -76500.793 -0.014251974 152162.66 5700 0 -76500.793 0 -76500.793 -0.0065126506 152162.66 5800 0 -76500.793 0 -76500.793 -0.033744343 152162.65 5900 0 -76500.793 0 -76500.793 -0.0095797051 152162.65 6000 0 -76500.793 0 -76500.793 0.049322484 152162.65 6100 0 -76500.793 0 -76500.793 0.0057276814 152162.66 6200 0 -76500.793 0 -76500.793 0.006101455 152162.66 6300 0 -76500.793 0 -76500.793 0.014629649 152162.66 6400 0 -76500.793 0 -76500.793 0.017739819 152162.65 6500 0 -76500.793 0 -76500.793 0.041756123 152162.65 6600 0 -76500.793 0 -76500.793 0.014137075 152162.65 6700 0 -76500.793 0 -76500.793 -0.0032834003 152162.65 6800 0 -76500.793 0 -76500.793 -0.0010812002 152162.66 6900 0 -76500.793 0 -76500.793 0.011340567 152162.65 7000 0 -76500.793 0 -76500.793 0.0018638269 152162.65 7100 0 -76500.793 0 -76500.793 -0.0060432169 152162.65 7200 0 -76500.793 0 -76500.793 -0.0037005469 152162.66 7300 0 -76500.793 0 -76500.793 0.00059474861 152162.66 7400 0 -76500.793 0 -76500.793 0.00071504915 152162.65 7500 0 -76500.793 0 -76500.793 -0.0012541495 152162.65 7600 0 -76500.793 0 -76500.793 -0.0058004159 152162.65 7700 0 -76500.793 0 -76500.793 0.0082639047 152162.65 7800 0 -76500.793 0 -76500.793 -0.0024871379 152162.66 7900 0 -76500.793 0 -76500.793 -0.001182386 152162.66 8000 0 -76500.793 0 -76500.793 -0.0057447595 152162.66 8100 0 -76500.793 0 -76500.793 -0.010877373 152162.66 8200 0 -76500.793 0 -76500.793 0.012790921 152162.65 8300 0 -76500.793 0 -76500.793 0.0052287656 152162.65 8400 0 -76500.793 0 -76500.793 -0.021702239 152162.66 8500 0 -76500.793 0 -76500.793 0.0045372099 152162.65 8600 0 -76500.793 0 -76500.793 0.0003559993 152162.66 8700 0 -76500.793 0 -76500.793 -0.0025862154 152162.66 8800 0 -76500.793 0 -76500.793 -0.0021524039 152162.65 8864 0 -76500.793 0 -76500.793 4.4769915e-05 152162.66 Loop time of 71.8579 on 32 procs for 7838 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6046356 -76500.7931188 -76500.7931188 Force two-norm initial, final = 334.393 8.37419e-05 Force max component initial, final = 318.497 1.2173e-05 Final line search alpha, max atom move = 1 1.2173e-05 Iterations, force evaluations = 7838 15676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.439 | 55.31 | 60.962 | 90.8 | 76.97 Neigh | 1.0843 | 2.3996 | 2.8612 | 38.8 | 3.34 Comm | 4.7091 | 9.995 | 23.086 | 207.5 | 13.91 Output | 0.0074863 | 0.0076383 | 0.0082755 | 0.2 | 0.01 Modify | 0.023029 | 0.030781 | 0.03874 | 2.5 | 0.04 Other | | 4.115 | | | 5.73 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 1320 Dangerous builds = 815 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8864 0 -76500.793 0 -76500.793 4.4769913e-05 152162.66 8868 0 -76500.793 0 -76500.793 -3.0785155e-05 152162.66 Loop time of 0.0533996 on 32 procs for 4 steps with 8640 atoms 64.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.7931188 -76500.7931188 -76500.7931188 Force two-norm initial, final = 8.37411e-05 8.23381e-05 Force max component initial, final = 1.21662e-05 1.19878e-05 Final line search alpha, max atom move = 1 1.19878e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02326 | 0.032202 | 0.035787 | 2.4 | 60.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027497 | 0.0059373 | 0.013784 | 5.1 | 11.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.8477e-05 | 2.3603e-05 | 0.0 | 0.03 Other | | 0.01524 | | | 28.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17912 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 4 22 -76500.7931188183 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 23*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.3 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-23y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76240.598 0 -76240.598 3846.3365 100 0 -76496.643 0 -76496.643 -4652.9379 200 0 -76499.344 0 -76499.344 -4467.7423 300 0 -76500.152 0 -76500.152 -2494.7551 400 0 -76500.421 0 -76500.421 -1432.6273 500 0 -76500.594 0 -76500.594 -6.4019749 600 0 -76500.618 0 -76500.618 749.36144 700 0 -76500.618 0 -76500.618 771.35029 800 0 -76500.618 0 -76500.618 764.69713 830 0 -76500.618 0 -76500.618 764.40808 Loop time of 8.50773 on 32 procs for 830 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76240.5977084 -76500.6178555 -76500.6178555 Force two-norm initial, final = 163.191 9.9156e-05 Force max component initial, final = 22.1802 1.57791e-05 Final line search alpha, max atom move = 1 1.57791e-05 Iterations, force evaluations = 830 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9729 | 6.933 | 7.6883 | 35.8 | 81.49 Neigh | 0.00084805 | 0.0018571 | 0.002331 | 1.1 | 0.02 Comm | 0.55193 | 1.253 | 2.9278 | 75.7 | 14.73 Output | 0.00074911 | 0.00077315 | 0.00084066 | 0.1 | 0.01 Modify | 0.0029142 | 0.0039815 | 0.0049222 | 0.7 | 0.05 Other | | 0.3152 | | | 3.70 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34047 ave 40180 max 17731 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089504 Ave neighs/atom = 126.1 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 830 0 -76500.618 0 -76500.618 764.40808 831 0 -76500.618 0 -76500.618 764.40802 Loop time of 0.0257407 on 32 procs for 1 steps with 8640 atoms 55.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6178555 -76500.6178555 -76500.6178555 Force two-norm initial, final = 9.9156e-05 6.594e-05 Force max component initial, final = 1.57791e-05 1.6937e-05 Final line search alpha, max atom move = 1 1.6937e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079222 | 0.01115 | 0.012435 | 1.5 | 43.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085187 | 0.0020005 | 0.0049539 | 3.2 | 7.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 6.0648e-06 | 9.7752e-06 | 0.1 | 0.02 Other | | 0.01258 | | | 48.89 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083.8 ave 39755 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090680 Ave neighs/atom = 126.236 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 831 0 -76500.618 0 -76500.618 764.40802 152119.73 900 0 -76500.807 0 -76500.807 4.2855597 152162.02 1000 0 -76500.807 0 -76500.807 0.24204538 152162.32 1100 0 -76500.808 0 -76500.808 1.5577885 152162.49 1200 0 -76500.808 0 -76500.808 0.90076207 152162.56 1300 0 -76500.808 0 -76500.808 -0.15133318 152162.91 1400 0 -76500.808 0 -76500.808 0.15358165 152163.12 1500 0 -76500.808 0 -76500.808 -0.080099041 152163.18 1600 0 -76500.808 0 -76500.808 -0.0087626033 152163.12 1700 0 -76500.808 0 -76500.808 -0.015731352 152162.95 1800 0 -76500.808 0 -76500.808 -0.24106567 152162.98 1900 0 -76500.808 0 -76500.808 0.035664842 152162.91 2000 0 -76500.808 0 -76500.808 -0.0054873539 152162.89 2100 0 -76500.808 0 -76500.808 0.27062968 152162.87 2200 0 -76500.808 0 -76500.808 -0.13861677 152162.88 2300 0 -76500.808 0 -76500.808 0.102879 152162.89 2400 0 -76500.808 0 -76500.808 -0.022236456 152162.91 2500 0 -76500.808 0 -76500.808 -0.46286253 152162.94 2600 0 -76500.808 0 -76500.808 0.41919025 152162.86 2700 0 -76500.808 0 -76500.808 0.006726857 152162.89 2800 0 -76500.808 0 -76500.808 0.025417388 152162.89 2900 0 -76500.808 0 -76500.808 -0.88871107 152162.93 3000 0 -76500.808 0 -76500.808 -0.005461493 152162.89 3100 0 -76500.808 0 -76500.808 -0.075526525 152162.89 3200 0 -76500.808 0 -76500.808 -0.13647017 152162.9 3300 0 -76500.808 0 -76500.808 0.0012819984 152162.89 3400 0 -76500.808 0 -76500.808 -0.0044851297 152162.89 3500 0 -76500.808 0 -76500.808 -0.021082158 152162.9 3600 0 -76500.808 0 -76500.808 -0.011753235 152162.89 3700 0 -76500.808 0 -76500.808 0.13385257 152162.89 3800 0 -76500.808 0 -76500.808 0.037037766 152162.89 3900 0 -76500.808 0 -76500.808 0.05383542 152162.9 4000 0 -76500.808 0 -76500.808 0.024548198 152162.9 4100 0 -76500.808 0 -76500.808 0.059357102 152162.89 4200 0 -76500.808 0 -76500.808 0.089138013 152162.91 4300 0 -76500.808 0 -76500.808 0.15736115 152162.91 4400 0 -76500.808 0 -76500.808 0.089535966 152162.92 4500 0 -76500.808 0 -76500.808 0.085215248 152162.93 4600 0 -76500.808 0 -76500.808 0.34766738 152162.9 4700 0 -76500.808 0 -76500.808 -0.0041018026 152162.93 4800 0 -76500.808 0 -76500.808 0.0092223311 152162.92 4900 0 -76500.808 0 -76500.808 -0.010070117 152162.93 5000 0 -76500.808 0 -76500.808 -0.021047434 152162.92 5100 0 -76500.808 0 -76500.808 0.0043142983 152162.92 5200 0 -76500.808 0 -76500.808 0.019094943 152162.93 5300 0 -76500.808 0 -76500.808 0.00030630816 152162.92 5400 0 -76500.808 0 -76500.808 -0.03185829 152162.92 5500 0 -76500.808 0 -76500.808 -0.01044351 152162.92 5600 0 -76500.808 0 -76500.808 -0.12158247 152162.93 5700 0 -76500.808 0 -76500.808 -0.013073126 152162.92 5800 0 -76500.808 0 -76500.808 -0.01313998 152162.91 5900 0 -76500.808 0 -76500.808 -0.06138374 152162.91 6000 0 -76500.808 0 -76500.808 -0.03213296 152162.91 6100 0 -76500.808 0 -76500.808 -0.056280535 152162.91 6200 0 -76500.808 0 -76500.808 0.0068874367 152162.91 6300 0 -76500.808 0 -76500.808 0.02050603 152162.93 6400 0 -76500.808 0 -76500.808 -0.076840555 152162.92 6500 0 -76500.808 0 -76500.808 -0.0012820378 152162.91 6519 0 -76500.808 0 -76500.808 0.0002072396 152162.91 Loop time of 53.5365 on 32 procs for 5688 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6178555 -76500.8077905 -76500.8077905 Force two-norm initial, final = 335.664 9.50796e-05 Force max component initial, final = 319.765 3.19436e-05 Final line search alpha, max atom move = 1 3.19436e-05 Iterations, force evaluations = 5688 11376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.79 | 40.308 | 44.21 | 73.1 | 75.29 Neigh | 1.2788 | 2.7685 | 3.2774 | 41.5 | 5.17 Comm | 3.5062 | 7.3291 | 17.015 | 176.4 | 13.69 Output | 0.0054574 | 0.00566 | 0.0060129 | 0.2 | 0.01 Modify | 0.016531 | 0.023286 | 0.031567 | 2.8 | 0.04 Other | | 3.102 | | | 5.79 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 1520 Dangerous builds = 986 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6519 0 -76500.808 0 -76500.808 0.0002072396 152162.91 6523 0 -76500.808 0 -76500.808 1.9909286e-05 152162.91 Loop time of 0.0516368 on 32 procs for 4 steps with 8640 atoms 64.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.8077905 -76500.8077905 -76500.8077905 Force two-norm initial, final = 9.50894e-05 8.86667e-05 Force max component initial, final = 3.19758e-05 2.26445e-05 Final line search alpha, max atom move = 1 2.26445e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023411 | 0.032394 | 0.036007 | 2.4 | 62.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024703 | 0.0056945 | 0.0137 | 5.2 | 11.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.9491e-05 | 2.7895e-05 | 0.1 | 0.04 Other | | 0.01353 | | | 26.20 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34083 ave 39755 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090656 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 4 23 -76500.807790504 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 24*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.4 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-24y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76244.645 0 -76244.645 3778.4924 100 0 -76496.716 0 -76496.716 -4625.6691 200 0 -76499.597 0 -76499.597 -4067.2566 300 0 -76499.799 0 -76499.799 -3611.2753 400 0 -76500.376 0 -76500.376 -1629.0943 500 0 -76500.423 0 -76500.423 -1459.7486 600 0 -76500.593 0 -76500.593 72.067171 700 0 -76500.614 0 -76500.614 732.08555 800 0 -76500.614 0 -76500.614 772.35605 900 0 -76500.614 0 -76500.614 769.25544 940 0 -76500.614 0 -76500.614 768.50992 Loop time of 11.0702 on 32 procs for 940 steps with 8640 atoms 79.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76244.6452415 -76500.6136524 -76500.6136524 Force two-norm initial, final = 161.487 9.94189e-05 Force max component initial, final = 21.8352 1.42627e-05 Final line search alpha, max atom move = 1 1.42627e-05 Iterations, force evaluations = 940 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5112 | 9.0722 | 10.065 | 40.9 | 81.95 Neigh | 0.00084686 | 0.0018576 | 0.0023332 | 1.1 | 0.02 Comm | 0.74514 | 1.6402 | 3.8207 | 86.2 | 14.82 Output | 0.00085664 | 0.00088182 | 0.0009408 | 0.1 | 0.01 Modify | 0.0037568 | 0.0049559 | 0.0062449 | 1.0 | 0.04 Other | | 0.3501 | | | 3.16 Nlocal: 270 ave 303 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2965 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34044 ave 40180 max 17731 min Histogram: 4 2 0 2 0 0 0 0 7 17 Total # of neighbors = 1089408 Ave neighs/atom = 126.089 Neighbor list builds = 1 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 940 0 -76500.614 0 -76500.614 768.50992 941 0 -76500.614 0 -76500.614 768.50968 Loop time of 0.0251933 on 32 procs for 1 steps with 8640 atoms 57.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6136524 -76500.6136524 -76500.6136524 Force two-norm initial, final = 9.94189e-05 6.05889e-05 Force max component initial, final = 1.42627e-05 1.36284e-05 Final line search alpha, max atom move = 1 1.36284e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079441 | 0.011176 | 0.012473 | 1.5 | 44.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086403 | 0.0020211 | 0.0049639 | 3.2 | 8.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-06 | 6.4448e-06 | 9.0599e-06 | 0.1 | 0.03 Other | | 0.01199 | | | 47.59 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34081.5 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090608 Ave neighs/atom = 126.228 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 941 0 -76500.614 0 -76500.614 768.50968 152119.73 1000 0 -76500.806 0 -76500.806 -10.553121 152163.1 1100 0 -76500.806 0 -76500.806 0.24771581 152162.59 1200 0 -76500.806 0 -76500.806 -0.97096542 152162.79 1300 0 -76500.806 0 -76500.806 -0.053785207 152162.76 1400 0 -76500.806 0 -76500.806 0.38226793 152162.78 1500 0 -76500.806 0 -76500.806 -0.21855589 152162.88 1600 0 -76500.806 0 -76500.806 0.74978558 152163.22 1700 0 -76500.806 0 -76500.806 -0.028253184 152163.29 1800 0 -76500.806 0 -76500.806 -3.1033339 152163.33 1900 0 -76500.806 0 -76500.806 -0.19139768 152163.18 2000 0 -76500.806 0 -76500.806 -0.40570181 152163.21 2100 0 -76500.806 0 -76500.806 0.060568437 152163.12 2200 0 -76500.806 0 -76500.806 0.031457696 152163.12 2300 0 -76500.806 0 -76500.806 -0.066763342 152163.15 2400 0 -76500.806 0 -76500.806 0.23797983 152163.13 2500 0 -76500.806 0 -76500.806 -0.0021552938 152163.15 2600 0 -76500.806 0 -76500.806 0.00064832659 152163.15 2700 0 -76500.806 0 -76500.806 -0.048110364 152163.15 2800 0 -76500.806 0 -76500.806 -0.31938479 152163.17 2900 0 -76500.806 0 -76500.806 -0.091141044 152163.16 3000 0 -76500.806 0 -76500.806 0.051920256 152163.15 3100 0 -76500.806 0 -76500.806 0.0086238845 152163.16 3200 0 -76500.806 0 -76500.806 0.072423228 152163.15 3300 0 -76500.806 0 -76500.806 0.30255755 152163.14 3400 0 -76500.806 0 -76500.806 0.016855914 152163.15 3500 0 -76500.806 0 -76500.806 -0.17195468 152163.19 3600 0 -76500.806 0 -76500.806 -0.41131478 152163.2 3700 0 -76500.806 0 -76500.806 0.049208466 152163.21 3800 0 -76500.806 0 -76500.806 -0.048924863 152163.23 3900 0 -76500.806 0 -76500.806 0.012193761 152163.21 4000 0 -76500.806 0 -76500.806 0.69399571 152163.16 4100 0 -76500.806 0 -76500.806 -0.0061899903 152163.2 4200 0 -76500.806 0 -76500.806 -0.028020207 152163.2 4300 0 -76500.806 0 -76500.806 -0.20631722 152163.21 4400 0 -76500.806 0 -76500.806 -0.051803725 152163.2 4500 0 -76500.806 0 -76500.806 0.0039025838 152163.19 4600 0 -76500.806 0 -76500.806 0.11169202 152163.19 4700 0 -76500.806 0 -76500.806 -0.0031693918 152163.2 4800 0 -76500.806 0 -76500.806 -0.048626549 152163.2 4900 0 -76500.806 0 -76500.806 -0.046678377 152163.2 5000 0 -76500.806 0 -76500.806 -0.017191645 152163.21 5100 0 -76500.806 0 -76500.806 -0.013112239 152163.21 5200 0 -76500.806 0 -76500.806 0.066183498 152163.2 5300 0 -76500.806 0 -76500.806 -0.011728397 152163.19 5400 0 -76500.806 0 -76500.806 -0.019348261 152163.19 5500 0 -76500.806 0 -76500.806 0.0089554524 152163.19 5600 0 -76500.806 0 -76500.806 -0.01995339 152163.19 5700 0 -76500.806 0 -76500.806 0.02071388 152163.19 5800 0 -76500.806 0 -76500.806 -0.0035945454 152163.18 5900 0 -76500.806 0 -76500.806 0.0028195209 152163.17 6000 0 -76500.806 0 -76500.806 -0.007005219 152163.17 6100 0 -76500.806 0 -76500.806 0.0067113044 152163.18 6200 0 -76500.806 0 -76500.806 -0.0013166556 152163.18 6300 0 -76500.806 0 -76500.806 -0.013958112 152163.18 6400 0 -76500.806 0 -76500.806 -0.0058486927 152163.18 6500 0 -76500.806 0 -76500.806 0.0033237345 152163.18 6600 0 -76500.806 0 -76500.806 0.009267687 152163.18 6700 0 -76500.806 0 -76500.806 0.0056030603 152163.18 6800 0 -76500.806 0 -76500.806 0.002769238 152163.19 6900 0 -76500.806 0 -76500.806 -0.026266785 152163.19 7000 0 -76500.806 0 -76500.806 -0.0115554 152163.18 7100 0 -76500.806 0 -76500.806 -0.0069935445 152163.18 7200 0 -76500.806 0 -76500.806 -0.013978742 152163.18 7300 0 -76500.806 0 -76500.806 -0.0057475244 152163.18 7400 0 -76500.806 0 -76500.806 0.00047149036 152163.19 7500 0 -76500.806 0 -76500.806 -0.057541951 152163.19 7600 0 -76500.806 0 -76500.806 -0.013606827 152163.18 7700 0 -76500.806 0 -76500.806 -0.033088945 152163.18 7800 0 -76500.806 0 -76500.806 0.0033874147 152163.18 7900 0 -76500.806 0 -76500.806 0.0013772914 152163.18 8000 0 -76500.806 0 -76500.806 -0.00033654173 152163.18 8100 0 -76500.806 0 -76500.806 -0.019365756 152163.18 8200 0 -76500.806 0 -76500.806 0.039124377 152163.18 8300 0 -76500.806 0 -76500.806 -0.036860628 152163.19 8400 0 -76500.806 0 -76500.806 0.0048924503 152163.18 8500 0 -76500.806 0 -76500.806 0.037278935 152163.18 8600 0 -76500.806 0 -76500.806 -0.0032895222 152163.18 8700 0 -76500.806 0 -76500.806 -0.024035092 152163.18 8800 0 -76500.806 0 -76500.806 -0.012102402 152163.18 8900 0 -76500.806 0 -76500.806 -0.0039497546 152163.18 9000 0 -76500.806 0 -76500.806 0.0023820256 152163.18 9100 0 -76500.806 0 -76500.806 0.0086797746 152163.18 9200 0 -76500.806 0 -76500.806 0.0050376901 152163.18 9300 0 -76500.806 0 -76500.806 0.0035165391 152163.18 9400 0 -76500.806 0 -76500.806 0.00087562141 152163.18 9500 0 -76500.806 0 -76500.806 -0.00063426177 152163.18 9600 0 -76500.806 0 -76500.806 -0.0023257776 152163.18 9700 0 -76500.806 0 -76500.806 -0.0091627414 152163.18 9800 0 -76500.806 0 -76500.806 -0.0096584029 152163.18 9900 0 -76500.806 0 -76500.806 -0.0011942807 152163.18 10000 0 -76500.806 0 -76500.806 -0.00050651483 152163.18 10100 0 -76500.806 0 -76500.806 0.002845495 152163.18 10200 0 -76500.806 0 -76500.806 0.0050205992 152163.18 10300 0 -76500.806 0 -76500.806 0.0073721151 152163.18 10400 0 -76500.806 0 -76500.806 0.0057926876 152163.18 10500 0 -76500.806 0 -76500.806 0.020584827 152163.18 10600 0 -76500.806 0 -76500.806 0.0049432666 152163.18 10700 0 -76500.806 0 -76500.806 0.0048674072 152163.18 10800 0 -76500.806 0 -76500.806 0.0026907861 152163.18 10900 0 -76500.806 0 -76500.806 0.00046464019 152163.18 11000 0 -76500.806 0 -76500.806 -0.00035083894 152163.18 11100 0 -76500.806 0 -76500.806 -0.0052415335 152163.18 11200 0 -76500.806 0 -76500.806 -0.0025759702 152163.18 11300 0 -76500.806 0 -76500.806 -0.013477345 152163.18 11400 0 -76500.806 0 -76500.806 -0.016499849 152163.18 11500 0 -76500.806 0 -76500.806 -0.0030875385 152163.18 11600 0 -76500.806 0 -76500.806 -0.0047237381 152163.18 11700 0 -76500.806 0 -76500.806 0.00088964543 152163.18 11800 0 -76500.806 0 -76500.806 0.0035403757 152163.18 11900 0 -76500.806 0 -76500.806 0.0030535704 152163.18 12000 0 -76500.806 0 -76500.806 0.0049480389 152163.18 12100 0 -76500.806 0 -76500.806 0.0025135207 152163.18 12200 0 -76500.806 0 -76500.806 0.00041951871 152163.18 12300 0 -76500.806 0 -76500.806 -0.0028779395 152163.18 12400 0 -76500.806 0 -76500.806 -0.0036713287 152163.18 12500 0 -76500.806 0 -76500.806 -0.0046164601 152163.18 12600 0 -76500.806 0 -76500.806 -0.0080376217 152163.18 12700 0 -76500.806 0 -76500.806 -0.0028939625 152163.18 12800 0 -76500.806 0 -76500.806 0.0014977982 152163.18 12900 0 -76500.806 0 -76500.806 0.0024186455 152163.18 13000 0 -76500.806 0 -76500.806 0.0023436278 152163.18 13100 0 -76500.806 0 -76500.806 0.0028407629 152163.18 13200 0 -76500.806 0 -76500.806 0.00054392512 152163.18 13300 0 -76500.806 0 -76500.806 -0.0019947795 152163.18 13400 0 -76500.806 0 -76500.806 -0.0011444328 152163.18 13500 0 -76500.806 0 -76500.806 -0.0070118356 152163.18 13600 0 -76500.806 0 -76500.806 -0.0021008816 152163.18 13700 0 -76500.806 0 -76500.806 0.00046596151 152163.18 13800 0 -76500.806 0 -76500.806 0.0094435754 152163.18 13900 0 -76500.806 0 -76500.806 0.0014538094 152163.18 14000 0 -76500.806 0 -76500.806 0.0015275311 152163.18 14100 0 -76500.806 0 -76500.806 -0.00051999702 152163.18 14155 0 -76500.806 0 -76500.806 0.00020924393 152163.18 Loop time of 121.931 on 32 procs for 13214 steps with 8640 atoms 79.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.6136524 -76500.8063288 -76500.8063288 Force two-norm initial, final = 337.947 9.16537e-05 Force max component initial, final = 321.861 7.78937e-05 Final line search alpha, max atom move = 1 7.78937e-05 Iterations, force evaluations = 13214 26434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.133 | 93.308 | 102.99 | 116.5 | 76.53 Neigh | 2.1508 | 4.683 | 5.5338 | 54.0 | 3.84 Comm | 7.9419 | 16.965 | 39.444 | 270.2 | 13.91 Output | 0.012644 | 0.012909 | 0.013888 | 0.2 | 0.01 Modify | 0.038266 | 0.054482 | 0.076849 | 5.1 | 0.04 Other | | 6.908 | | | 5.67 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 2556 Dangerous builds = 1641 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14155 0 -76500.806 0 -76500.806 0.00020924393 152163.18 14156 0 -76500.806 0 -76500.806 -0.00028381726 152163.18 Loop time of 0.0268694 on 32 procs for 1 steps with 8640 atoms 44.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.8063288 -76500.8063288 -76500.8063288 Force two-norm initial, final = 9.16571e-05 5.31109e-05 Force max component initial, final = 7.78814e-05 3.69768e-05 Final line search alpha, max atom move = 1 3.69768e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079298 | 0.011202 | 0.012502 | 1.5 | 41.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084019 | 0.0020256 | 0.0050242 | 3.2 | 7.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 7.2941e-06 | 1.3113e-05 | 0.1 | 0.03 Other | | 0.01363 | | | 50.74 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 print "GAMMA: $a $b ${ener}" GAMMA: 4 24 -76500.8063288183 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 25*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.5 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-25y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76251.945 0 -76251.945 3770.2547 100 0 -76496.351 0 -76496.351 -4518.8524 200 0 -76499.644 0 -76499.644 -3800.7716 300 0 -76499.918 0 -76499.918 -3053.4233 400 0 -76500.157 0 -76500.157 -2376.0623 500 0 -76500.386 0 -76500.386 -1409.1486 600 0 -76500.404 0 -76500.404 -1321.4099 700 0 -76500.514 0 -76500.514 -444.62217 800 0 -76500.544 0 -76500.544 -88.468233 900 0 -76500.57 0 -76500.57 528.73452 1000 0 -76500.572 0 -76500.572 749.81229 1100 0 -76500.572 0 -76500.572 777.37878 1200 0 -76500.572 0 -76500.572 773.43627 1264 0 -76500.572 0 -76500.572 772.39209 Loop time of 17.0073 on 32 procs for 1264 steps with 8640 atoms 77.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76251.9446056 -76500.5724655 -76500.5724655 Force two-norm initial, final = 158.246 9.85559e-05 Force max component initial, final = 21.2733 1.63023e-05 Final line search alpha, max atom move = 1 1.63023e-05 Iterations, force evaluations = 1264 3878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8511 | 13.719 | 15.317 | 50.5 | 80.67 Neigh | 0.0018439 | 0.0038619 | 0.0046458 | 1.5 | 0.02 Comm | 1.1639 | 2.5089 | 5.7248 | 101.5 | 14.75 Output | 0.0011458 | 0.0011802 | 0.0012662 | 0.1 | 0.01 Modify | 0.0056422 | 0.0073915 | 0.0093267 | 1.2 | 0.04 Other | | 0.7669 | | | 4.51 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2602.38 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34076.1 ave 39699 max 17730 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090435 Ave neighs/atom = 126.208 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 1264 0 -76500.572 0 -76500.572 772.39209 1265 0 -76500.572 0 -76500.572 772.39188 Loop time of 0.0257713 on 32 procs for 1 steps with 8640 atoms 55.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.5724655 -76500.5724655 -76500.5724655 Force two-norm initial, final = 9.85559e-05 4.11504e-05 Force max component initial, final = 1.63023e-05 6.99866e-06 Final line search alpha, max atom move = 1 6.99866e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079303 | 0.011176 | 0.012539 | 1.5 | 43.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082588 | 0.002023 | 0.0049438 | 3.2 | 7.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 6.2361e-06 | 7.8678e-06 | 0.0 | 0.02 Other | | 0.01257 | | | 48.76 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080.8 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090584 Ave neighs/atom = 126.225 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1265 0 -76500.572 0 -76500.572 772.39188 152119.73 1300 0 -76500.767 0 -76500.767 -5.9046101 152162.91 1400 0 -76500.767 0 -76500.767 -0.26372635 152162.83 1500 0 -76500.767 0 -76500.767 0.071476478 152162.85 1600 0 -76500.767 0 -76500.767 0.10410421 152162.89 1700 0 -76500.767 0 -76500.767 -0.20412134 152162.99 1800 0 -76500.767 0 -76500.767 0.22758674 152163.05 1900 0 -76500.767 0 -76500.767 -0.14419893 152163.12 2000 0 -76500.767 0 -76500.767 1.9673784 152163.07 2100 0 -76500.767 0 -76500.767 -0.042024557 152163.21 2200 0 -76500.768 0 -76500.768 0.66916244 152163.61 2300 0 -76500.768 0 -76500.768 -0.35171016 152163.64 2400 0 -76500.768 0 -76500.768 -0.166996 152163.57 2500 0 -76500.768 0 -76500.768 0.41254199 152163.34 2600 0 -76500.768 0 -76500.768 0.011691465 152163.22 2700 0 -76500.768 0 -76500.768 -0.089893585 152163.24 2800 0 -76500.768 0 -76500.768 -0.057578518 152163.38 2900 0 -76500.768 0 -76500.768 0.20652834 152163.37 3000 0 -76500.768 0 -76500.768 0.10916966 152163.39 3100 0 -76500.768 0 -76500.768 0.087908728 152163.4 3200 0 -76500.768 0 -76500.768 -0.12817939 152163.41 3300 0 -76500.768 0 -76500.768 0.031934358 152163.42 3400 0 -76500.768 0 -76500.768 -0.0039321007 152163.47 3500 0 -76500.768 0 -76500.768 0.047805355 152163.47 3600 0 -76500.768 0 -76500.768 0.10520399 152163.45 3700 0 -76500.768 0 -76500.768 -0.00024455178 152163.46 3800 0 -76500.768 0 -76500.768 -0.0092862412 152163.45 3900 0 -76500.768 0 -76500.768 -0.0022061042 152163.44 4000 0 -76500.768 0 -76500.768 -0.019735928 152163.43 4100 0 -76500.768 0 -76500.768 -1.2796331e-05 152163.43 4200 0 -76500.768 0 -76500.768 0.6236942 152163.4 4300 0 -76500.768 0 -76500.768 0.099853544 152163.42 4400 0 -76500.768 0 -76500.768 0.049064452 152163.43 4422 0 -76464.1 0 -76464.1 -333.06462 152163.43 Loop time of 32.1531 on 32 procs for 3157 steps with 8640 atoms 79.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.5724655 -76500.7676709 -76464.0997338 Force two-norm initial, final = 340.038 57.3504 Force max component initial, final = 323.796 41.7983 Final line search alpha, max atom move = 7.78611e-05 0.00325446 Iterations, force evaluations = 3157 6339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 22.768 | 24.769 | 45.7 | 70.81 Neigh | 1.5177 | 3.298 | 3.8721 | 45.3 | 10.26 Comm | 2.1295 | 4.295 | 9.7494 | 129.8 | 13.36 Output | 0.0030265 | 0.0030982 | 0.0033169 | 0.1 | 0.01 Modify | 0.009419 | 0.013045 | 0.017573 | 2.1 | 0.04 Other | | 1.776 | | | 5.52 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34064.1 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090050 Ave neighs/atom = 126.163 Neighbor list builds = 1804 Dangerous builds = 1241 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4422 0 -76500.768 0 -76500.768 -0.040475144 152163.43 4500 0 -76500.768 0 -76500.768 0.0039562149 152163.44 4600 0 -76500.768 0 -76500.768 0.0093758278 152163.44 4700 0 -76500.768 0 -76500.768 -0.0084011785 152163.44 4800 0 -76500.768 0 -76500.768 0.0048464753 152163.44 4900 0 -76500.768 0 -76500.768 -0.0043743602 152163.44 5000 0 -76500.768 0 -76500.768 0.0024935169 152163.43 5100 0 -76500.768 0 -76500.768 0.004405808 152163.43 5200 0 -76500.768 0 -76500.768 0.018797497 152163.43 5300 0 -76500.768 0 -76500.768 -0.014202134 152163.44 5400 0 -76500.768 0 -76500.768 -0.0023165932 152163.44 5500 0 -76500.768 0 -76500.768 0.016914477 152163.44 5600 0 -76500.768 0 -76500.768 0.0022692452 152163.44 5700 0 -76500.768 0 -76500.768 0.0051526992 152163.44 5800 0 -76500.768 0 -76500.768 -0.0057833692 152163.44 5900 0 -76500.768 0 -76500.768 0.010514687 152163.43 6000 0 -76500.768 0 -76500.768 0.014111731 152163.44 6100 0 -76500.768 0 -76500.768 -0.00072765025 152163.43 6200 0 -76500.768 0 -76500.768 0.02394631 152163.43 6276 0 -76500.768 0 -76500.768 -5.4418539e-05 152163.44 Loop time of 16.6176 on 32 procs for 1854 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.7676709 -76500.7676723 -76500.7676723 Force two-norm initial, final = 0.00964695 8.83152e-05 Force max component initial, final = 0.00669463 3.96691e-05 Final line search alpha, max atom move = 1 3.96691e-05 Iterations, force evaluations = 1854 3708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5977 | 13.03 | 14.434 | 46.3 | 78.41 Neigh | 0.12946 | 0.28146 | 0.33056 | 13.2 | 1.69 Comm | 1.0494 | 2.3253 | 5.4692 | 102.5 | 13.99 Output | 0.0016911 | 0.0017664 | 0.002028 | 0.1 | 0.01 Modify | 0.0053821 | 0.0078281 | 0.010657 | 1.7 | 0.05 Other | | 0.9713 | | | 5.85 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34080 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090560 Ave neighs/atom = 126.222 Neighbor list builds = 154 Dangerous builds = 83 print "GAMMA: $a $b ${ener}" GAMMA: 4 25 -76500.7676723011 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 26*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.6 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-26y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76261.521 0 -76261.521 3742.9884 100 0 -76495.461 0 -76495.461 -4299.2448 200 0 -76499.096 0 -76499.096 -4291.9579 300 0 -76499.95 0 -76499.95 -2666.5414 400 0 -76500.243 0 -76500.243 -1584.3032 500 0 -76500.296 0 -76500.296 -1409.8574 600 0 -76500.322 0 -76500.322 -1282.1168 700 0 -76500.473 0 -76500.473 -27.261337 800 0 -76500.493 0 -76500.493 537.70255 900 0 -76500.494 0 -76500.494 553.36299 1000 0 -76500.494 0 -76500.494 619.1482 1100 0 -76500.495 0 -76500.495 660.00506 1200 0 -76500.495 0 -76500.495 687.72503 1300 0 -76500.495 0 -76500.495 696.15819 1400 0 -76500.495 0 -76500.495 777.77205 1500 0 -76500.495 0 -76500.495 777.94325 1600 0 -76500.495 0 -76500.495 778.42222 1700 0 -76500.495 0 -76500.495 777.98399 1800 0 -76500.495 0 -76500.495 777.84822 1900 0 -76500.495 0 -76500.495 777.78872 2000 0 -76500.495 0 -76500.495 777.48336 2100 0 -76500.495 0 -76500.495 777.5329 2200 0 -76500.495 0 -76500.495 777.55448 2300 0 -76500.495 0 -76500.495 777.54934 2400 0 -76500.495 0 -76500.495 777.55445 2500 0 -76500.495 0 -76500.495 777.54919 2600 0 -76500.495 0 -76500.495 777.54291 2700 0 -76500.495 0 -76500.495 777.52833 2800 0 -76500.495 0 -76500.495 777.53373 2900 0 -76500.495 0 -76500.495 777.50701 3000 0 -76500.495 0 -76500.495 777.49451 3100 0 -76500.495 0 -76500.495 777.48591 3200 0 -76500.495 0 -76500.495 777.48796 3300 0 -76500.495 0 -76500.495 777.48582 3400 0 -76500.495 0 -76500.495 777.4827 3500 0 -76500.495 0 -76500.495 777.47558 3527 0 -76500.495 0 -76500.495 777.48181 Loop time of 67.5026 on 32 procs for 3527 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76261.5206185 -76500.4954255 -76500.4954255 Force two-norm initial, final = 153.293 9.66862e-05 Force max component initial, final = 20.4618 2.79557e-05 Final line search alpha, max atom move = 1 2.79557e-05 Iterations, force evaluations = 3527 15672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 55.124 | 61.559 | 101.2 | 81.66 Neigh | 0.0016849 | 0.0036994 | 0.0045168 | 1.5 | 0.01 Comm | 4.4835 | 9.9957 | 23.106 | 207.4 | 14.81 Output | 0.0033097 | 0.0033637 | 0.0036533 | 0.1 | 0.00 Modify | 0.022962 | 0.029805 | 0.041275 | 2.8 | 0.04 Other | | 2.346 | | | 3.47 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2608.88 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34063.5 ave 39727 max 17730 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090031 Ave neighs/atom = 126.161 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3527 0 -76500.495 0 -76500.495 777.48181 3529 0 -76500.495 0 -76500.495 777.48156 Loop time of 0.0353802 on 32 procs for 2 steps with 8640 atoms 57.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.4954255 -76500.4954255 -76500.4954255 Force two-norm initial, final = 9.66862e-05 6.10246e-05 Force max component initial, final = 2.79557e-05 2.25071e-05 Final line search alpha, max atom move = 1 2.25071e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013178 | 0.018321 | 0.020432 | 1.8 | 51.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013752 | 0.0032523 | 0.0078733 | 4.0 | 9.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 1.0647e-05 | 1.7881e-05 | 0.1 | 0.03 Other | | 0.0138 | | | 39.00 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39741 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3529 0 -76500.495 0 -76500.495 777.48156 152119.73 3600 0 -76500.692 0 -76500.692 16.254367 152161.95 3700 0 -76500.692 0 -76500.692 0.94197371 152162.85 3800 0 -76500.692 0 -76500.692 -2.3240205 152163.11 3900 0 -76500.692 0 -76500.692 0.47575987 152162.95 4000 0 -76500.692 0 -76500.692 0.94417518 152162.96 4100 0 -76500.692 0 -76500.692 1.2059737 152162.96 4200 0 -76500.692 0 -76500.692 0.18358325 152163.11 4300 0 -76500.693 0 -76500.693 -0.21438956 152163.14 4400 0 -76500.693 0 -76500.693 -0.4406611 152163.19 4500 0 -76500.693 0 -76500.693 -0.076105718 152163.22 4600 0 -76500.693 0 -76500.693 0.020913945 152163.24 4700 0 -76500.693 0 -76500.693 -0.67707063 152163.28 4800 0 -76500.693 0 -76500.693 0.052996224 152163.27 4900 0 -76500.693 0 -76500.693 0.3524578 152163.26 5000 0 -76500.693 0 -76500.693 -0.9533345 152163.32 5100 0 -76500.693 0 -76500.693 2.4866567 152163.14 5200 0 -76500.693 0 -76500.693 -0.31364968 152163.35 5300 0 -76500.693 0 -76500.693 -0.001955953 152163.32 5400 0 -76500.693 0 -76500.693 -2.9431919 152163.49 5500 0 -76500.693 0 -76500.693 0.86122422 152163.29 5600 0 -76500.693 0 -76500.693 -0.032190418 152163.74 5700 0 -76500.693 0 -76500.693 0.035243001 152163.74 5800 0 -76500.693 0 -76500.693 1.0754443 152163.7 5900 0 -76500.693 0 -76500.693 -0.40120981 152163.75 6000 0 -76500.693 0 -76500.693 0.07077413 152163.73 6100 0 -76500.693 0 -76500.693 3.19919 152163.57 6200 0 -76500.693 0 -76500.693 0.018429652 152163.73 6300 0 -76500.693 0 -76500.693 0.11882818 152163.72 6400 0 -76500.693 0 -76500.693 0.14857067 152163.72 6500 0 -76500.693 0 -76500.693 -0.076014939 152163.72 6600 0 -76500.693 0 -76500.693 -0.57886565 152163.74 6700 0 -76500.693 0 -76500.693 0.031403003 152163.71 6800 0 -76500.693 0 -76500.693 0.036934773 152163.71 6900 0 -76500.693 0 -76500.693 -0.14405789 152163.72 7000 0 -76500.693 0 -76500.693 0.00096852795 152163.71 7100 0 -76500.693 0 -76500.693 0.012601105 152163.69 7200 0 -76500.693 0 -76500.693 -0.12603024 152163.7 7300 0 -76500.693 0 -76500.693 0.023907652 152163.69 7400 0 -76500.693 0 -76500.693 -0.04620119 152163.69 7500 0 -76500.693 0 -76500.693 1.3504899 152163.62 7600 0 -76500.693 0 -76500.693 -0.0062539586 152163.69 7700 0 -76500.693 0 -76500.693 0.14049682 152163.69 7800 0 -76500.693 0 -76500.693 -6.6662526 152164.04 7900 0 -76500.693 0 -76500.693 0.032849861 152163.69 8000 0 -76500.693 0 -76500.693 0.2725138 152163.68 8100 0 -76500.693 0 -76500.693 0.00074480795 152163.7 8200 0 -76500.693 0 -76500.693 0.68985529 152163.66 8300 0 -76500.693 0 -76500.693 -0.00084496702 152163.69 8400 0 -76500.693 0 -76500.693 0.021444343 152163.69 8500 0 -76500.693 0 -76500.693 0.0084118299 152163.7 8600 0 -76500.693 0 -76500.693 -0.27674393 152163.72 8700 0 -76500.693 0 -76500.693 -0.036247919 152163.7 8800 0 -76500.693 0 -76500.693 0.27744083 152163.69 8900 0 -76500.693 0 -76500.693 0.16764517 152163.69 9000 0 -76500.693 0 -76500.693 0.99579352 152163.65 9100 0 -76500.693 0 -76500.693 -0.047535998 152163.7 9200 0 -76500.693 0 -76500.693 0.55957061 152163.67 9300 0 -76500.693 0 -76500.693 0.028873947 152163.7 9400 0 -76500.693 0 -76500.693 -0.052896542 152163.71 9500 0 -76500.693 0 -76500.693 -0.078469875 152163.71 9600 0 -76500.693 0 -76500.693 0.059811833 152163.7 9700 0 -76500.693 0 -76500.693 0.0011244732 152163.71 9783 0 -76500.693 0 -76500.693 -0.18535774 152163.72 Loop time of 105.195 on 32 procs for 6254 steps with 8640 atoms 79.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4954255 -76500.6929669 -76500.6929669 Force two-norm initial, final = 342.03 0.0410643 Force max component initial, final = 325.743 0.0397337 Final line search alpha, max atom move = 3.11668e-05 1.23837e-06 Iterations, force evaluations = 6254 21319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.51 | 76.33 | 83.329 | 88.6 | 72.56 Neigh | 4.3191 | 9.3861 | 11.023 | 76.5 | 8.92 Comm | 6.9066 | 14.209 | 32.74 | 240.5 | 13.51 Output | 0.0058722 | 0.0060432 | 0.0065198 | 0.1 | 0.01 Modify | 0.032073 | 0.045475 | 0.064056 | 4.3 | 0.04 Other | | 5.219 | | | 4.96 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 5133 Dangerous builds = 3821 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9783 0 -76500.693 0 -76500.693 -0.18535774 152163.72 9800 0 -76500.693 0 -76500.693 0.034786216 152163.71 9900 0 -76500.693 0 -76500.693 0.0062016107 152163.71 10000 0 -76500.693 0 -76500.693 -0.070586947 152163.71 10100 0 -76500.693 0 -76500.693 -0.04667524 152163.71 10200 0 -76500.693 0 -76500.693 -0.044088486 152163.71 10205 0 -76500.693 0 -76500.693 -0.0082370608 152163.71 Loop time of 6.50751 on 32 procs for 422 steps with 8640 atoms 79.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.6929669 -76500.6929677 -76500.6929677 Force two-norm initial, final = 0.041042 0.0318432 Force max component initial, final = 0.0397108 0.0263305 Final line search alpha, max atom move = 4.4276e-05 1.16581e-06 Iterations, force evaluations = 422 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7061 | 4.7644 | 5.2247 | 23.8 | 73.21 Neigh | 0.21061 | 0.457 | 0.53659 | 16.9 | 7.02 Comm | 0.4114 | 0.87394 | 2.028 | 60.9 | 13.43 Output | 0.00045633 | 0.00047831 | 0.00051498 | 0.1 | 0.01 Modify | 0.001955 | 0.0028218 | 0.0037749 | 1.0 | 0.04 Other | | 0.4088 | | | 6.28 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34079.2 ave 39746 max 17890 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090536 Ave neighs/atom = 126.219 Neighbor list builds = 250 Dangerous builds = 166 print "GAMMA: $a $b ${ener}" GAMMA: 4 26 -76500.6929677274 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 27*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.7 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-27y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76273.115 0 -76273.115 3635.5718 100 0 -76494.453 0 -76494.453 -4114.0706 200 0 -76498.466 0 -76498.466 -4418.909 300 0 -76499.152 0 -76499.152 -3799.3741 400 0 -76499.811 0 -76499.811 -2580.2714 500 0 -76500.104 0 -76500.104 -1653.2001 600 0 -76500.139 0 -76500.139 -1512.1711 700 0 -76500.314 0 -76500.314 -493.67992 800 0 -76500.349 0 -76500.349 -118.16422 900 0 -76500.362 0 -76500.362 71.12377 1000 0 -76500.367 0 -76500.367 102.05679 1100 0 -76500.372 0 -76500.372 225.85902 1200 0 -76500.376 0 -76500.376 290.79305 1300 0 -76500.382 0 -76500.382 531.91229 1400 0 -76500.383 0 -76500.383 544.62432 1500 0 -76500.384 0 -76500.384 590.05641 1600 0 -76500.385 0 -76500.385 643.8583 1700 0 -76500.386 0 -76500.386 746.72029 1800 0 -76500.386 0 -76500.386 750.93547 1900 0 -76500.386 0 -76500.386 754.09927 2000 0 -76500.386 0 -76500.386 762.84104 2100 0 -76500.386 0 -76500.386 769.03656 2200 0 -76500.386 0 -76500.386 770.19114 2300 0 -76500.386 0 -76500.386 772.25031 2400 0 -76500.386 0 -76500.386 773.15348 2500 0 -76500.386 0 -76500.386 776.0473 2600 0 -76500.386 0 -76500.386 776.4952 2700 0 -76500.386 0 -76500.386 776.93034 2800 0 -76500.386 0 -76500.386 779.63763 2900 0 -76500.386 0 -76500.386 785.45127 3000 0 -76500.386 0 -76500.386 785.06909 3100 0 -76500.386 0 -76500.386 784.90898 3200 0 -76500.386 0 -76500.386 784.66837 3300 0 -76500.386 0 -76500.386 784.4654 3400 0 -76500.386 0 -76500.386 784.40978 3500 0 -76500.386 0 -76500.386 784.44069 3585 0 -76500.386 0 -76500.386 784.47854 Loop time of 69.8797 on 32 procs for 3585 steps with 8640 atoms 79.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76273.1153698 -76500.3856138 -76500.3856138 Force two-norm initial, final = 146.316 8.97203e-05 Force max component initial, final = 19.2753 9.53134e-06 Final line search alpha, max atom move = 1 9.53134e-06 Iterations, force evaluations = 3585 16269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.336 | 57.222 | 63.82 | 103.1 | 81.89 Neigh | 0.0016506 | 0.0036891 | 0.004518 | 1.5 | 0.01 Comm | 4.6698 | 10.271 | 23.603 | 211.5 | 14.70 Output | 0.0034838 | 0.0035546 | 0.0038188 | 0.1 | 0.01 Modify | 0.023532 | 0.032577 | 0.04399 | 3.2 | 0.05 Other | | 2.346 | | | 3.36 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34059 ave 39724 max 17923 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089888 Ave neighs/atom = 126.144 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3585 0 -76500.386 0 -76500.386 784.47854 3586 0 -76500.386 0 -76500.386 784.47486 Loop time of 0.0276727 on 32 procs for 1 steps with 8640 atoms 47.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.3856138 -76500.3856138 -76500.3856138 Force two-norm initial, final = 8.97203e-05 9.64037e-05 Force max component initial, final = 9.53134e-06 1.32471e-05 Final line search alpha, max atom move = 1 1.32471e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079958 | 0.011221 | 0.012497 | 1.5 | 40.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084186 | 0.0020078 | 0.0049589 | 3.2 | 7.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 6.0126e-06 | 9.0599e-06 | 0.1 | 0.02 Other | | 0.01444 | | | 52.17 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34078.5 ave 39743 max 18077 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090512 Ave neighs/atom = 126.217 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3586 0 -76500.386 0 -76500.386 784.47486 152119.73 3600 0 -76500.583 0 -76500.583 -39.378122 152166.34 3700 0 -76500.584 0 -76500.584 1.4230016 152163.32 3800 0 -76500.585 0 -76500.585 6.0214102 152163.05 3900 0 -76500.585 0 -76500.585 -0.51312466 152163.55 4000 0 -76500.585 0 -76500.585 0.40588689 152163.54 4100 0 -76500.585 0 -76500.585 0.073817234 152163.59 4200 0 -76500.585 0 -76500.585 -3.2778237 152163.72 4300 0 -76500.585 0 -76500.585 -0.5473821 152163.65 4400 0 -76500.585 0 -76500.585 1.4998023 152163.56 4500 0 -76500.585 0 -76500.585 0.39475053 152163.65 4600 0 -76500.585 0 -76500.585 0.096109783 152163.73 4700 0 -76500.585 0 -76500.585 -0.31073983 152163.76 4800 0 -76500.585 0 -76500.585 -0.13367518 152163.76 4900 0 -76500.585 0 -76500.585 -0.14710038 152163.8 5000 0 -76500.585 0 -76500.585 0.013896464 152163.79 5100 0 -76500.585 0 -76500.585 0.00078956289 152163.77 5200 0 -76500.585 0 -76500.585 -0.33608771 152163.77 5300 0 -76500.585 0 -76500.585 -0.085693447 152163.85 5400 0 -76500.585 0 -76500.585 -0.031505343 152163.84 5500 0 -76500.585 0 -76500.585 -0.71603111 152163.88 5600 0 -76500.585 0 -76500.585 -0.25401019 152163.85 5700 0 -76500.585 0 -76500.585 -0.045365915 152163.84 5800 0 -76500.585 0 -76500.585 -0.012344597 152163.85 5900 0 -76500.585 0 -76500.585 -0.2768257 152163.88 6000 0 -76500.585 0 -76500.585 0.031650485 152163.89 6100 0 -76500.585 0 -76500.585 0.054856922 152163.87 6200 0 -76500.585 0 -76500.585 -0.18116578 152163.89 6300 0 -76500.585 0 -76500.585 -0.034384939 152163.89 6400 0 -76500.585 0 -76500.585 -0.81331595 152163.93 6500 0 -76500.585 0 -76500.585 -0.86541772 152163.96 6600 0 -76500.585 0 -76500.585 -0.16360541 152163.92 6700 0 -76500.585 0 -76500.585 -0.98772334 152163.95 6800 0 -76500.585 0 -76500.585 -0.20963837 152163.95 6900 0 -76500.585 0 -76500.585 -0.63472005 152163.98 7000 0 -76500.585 0 -76500.585 -1.4845493 152164.03 7100 0 -76500.585 0 -76500.585 -0.21143428 152163.99 7200 0 -76500.585 0 -76500.585 -0.064871199 152163.99 7300 0 -76500.585 0 -76500.585 -0.21857379 152164 7400 0 -76500.585 0 -76500.585 -0.12769173 152164 7500 0 -76500.585 0 -76500.585 -0.17466966 152164 7600 0 -76500.585 0 -76500.585 -0.13631925 152164 7700 0 -76500.585 0 -76500.585 -0.085744162 152164 7800 0 -76500.585 0 -76500.585 -0.37044211 152164.02 7900 0 -76500.585 0 -76500.585 -0.5756495 152164.04 8000 0 -76500.585 0 -76500.585 -0.062212544 152164.01 8100 0 -76500.585 0 -76500.585 -0.44402248 152164.03 8200 0 -76500.585 0 -76500.585 -0.11056526 152164.02 8300 0 -76500.585 0 -76500.585 -0.12838178 152164.02 8400 0 -76500.585 0 -76500.585 -0.13648935 152164.02 8500 0 -76500.585 0 -76500.585 -0.081569815 152164.02 8600 0 -76500.585 0 -76500.585 -0.075613699 152164.02 8700 0 -76500.585 0 -76500.585 -0.024295046 152164.02 8800 0 -76500.585 0 -76500.585 -0.15091206 152164.02 8900 0 -76500.585 0 -76500.585 -0.46492927 152164.04 9000 0 -76500.585 0 -76500.585 -0.085986576 152164.03 9100 0 -76500.585 0 -76500.585 -0.077348956 152164.03 9200 0 -76500.585 0 -76500.585 -0.059558263 152164.02 9300 0 -76500.585 0 -76500.585 -0.24967954 152164.03 9400 0 -76500.585 0 -76500.585 -0.079171236 152164.03 9500 0 -76500.585 0 -76500.585 -0.1014962 152164.03 9600 0 -76500.585 0 -76500.585 -0.17003161 152164.04 9700 0 -76500.585 0 -76500.585 -0.24818377 152164.04 9800 0 -76500.585 0 -76500.585 -0.10441638 152164.04 9900 0 -76500.585 0 -76500.585 -0.059938695 152164.03 10000 0 -76500.585 0 -76500.585 -0.18942038 152164.04 10100 0 -76500.585 0 -76500.585 -0.10206358 152164.04 10200 0 -76500.585 0 -76500.585 -0.24250591 152164.04 10300 0 -76500.585 0 -76500.585 -0.51559736 152164.06 10400 0 -76500.585 0 -76500.585 -0.13068059 152164.04 10500 0 -76500.585 0 -76500.585 -0.056545285 152164.04 10600 0 -76500.585 0 -76500.585 -0.39696311 152164.05 10700 0 -76500.585 0 -76500.585 -0.22002822 152164.05 10800 0 -76500.585 0 -76500.585 -0.15319411 152164.04 10900 0 -76500.585 0 -76500.585 -0.09571033 152164.04 11000 0 -76500.585 0 -76500.585 -0.22175153 152164.05 11100 0 -76500.585 0 -76500.585 -0.38522563 152164.06 11200 0 -76500.585 0 -76500.585 -0.5720137 152164.07 11300 0 -76500.585 0 -76500.585 -0.50104808 152164.07 11400 0 -76500.585 0 -76500.585 -0.55233729 152164.08 11500 0 -76500.585 0 -76500.585 -0.048186143 152164.06 11600 0 -76500.585 0 -76500.585 -0.17076692 152164.06 11700 0 -76500.585 0 -76500.585 -0.14693814 152164.06 11800 0 -76500.585 0 -76500.585 -0.26128721 152164.07 11900 0 -76500.585 0 -76500.585 -0.065458979 152164.06 12000 0 -76500.585 0 -76500.585 -0.1762586 152164.06 12100 0 -76500.585 0 -76500.585 -0.032794055 152164.06 12200 0 -76500.585 0 -76500.585 -0.092744758 152164.06 12300 0 -76500.585 0 -76500.585 -0.1446363 152164.06 12400 0 -76500.585 0 -76500.585 -0.096390522 152164.06 12500 0 -76500.585 0 -76500.585 -0.24962388 152164.07 12600 0 -76500.585 0 -76500.585 -0.12125143 152164.06 12700 0 -76500.585 0 -76500.585 -0.26728293 152164.07 12800 0 -76500.585 0 -76500.585 -0.1600467 152164.07 12900 0 -76500.585 0 -76500.585 -0.044514613 152164.06 13000 0 -76500.585 0 -76500.585 -0.056748635 152164.06 13100 0 -76500.585 0 -76500.585 -0.17804478 152164.07 13200 0 -76500.585 0 -76500.585 -0.17220234 152164.08 13300 0 -76500.585 0 -76500.585 -0.20879732 152164.07 13400 0 -76500.585 0 -76500.585 -0.10047047 152164.07 13500 0 -76500.585 0 -76500.585 -0.28608291 152164.08 13600 0 -76500.585 0 -76500.585 -0.067623436 152164.07 13700 0 -76500.585 0 -76500.585 -0.28174285 152164.08 13800 0 -76500.585 0 -76500.585 -0.038439866 152164.07 13900 0 -76500.585 0 -76500.585 -0.16255034 152164.07 14000 0 -76500.585 0 -76500.585 -0.051822888 152164.07 14100 0 -76500.585 0 -76500.585 -0.076077699 152164.07 14200 0 -76500.585 0 -76500.585 -0.13706527 152164.07 14300 0 -76500.585 0 -76500.585 -0.10775828 152164.07 14400 0 -76500.585 0 -76500.585 -0.19233957 152164.08 14500 0 -76500.585 0 -76500.585 -0.15365839 152164.07 14600 0 -76500.585 0 -76500.585 -0.042115604 152164.07 14700 0 -76500.585 0 -76500.585 -0.28998982 152164.08 14800 0 -76500.585 0 -76500.585 -0.074873706 152164.07 14900 0 -76500.585 0 -76500.585 -0.25387197 152164.08 15000 0 -76500.585 0 -76500.585 -0.05203248 152164.07 15100 0 -76500.585 0 -76500.585 -0.15295219 152164.08 15200 0 -76500.585 0 -76500.585 -0.088760344 152164.07 15300 0 -76500.585 0 -76500.585 -0.23934238 152164.08 15400 0 -76500.585 0 -76500.585 -0.098652159 152164.07 15500 0 -76500.585 0 -76500.585 -0.19116094 152164.08 15600 0 -76500.585 0 -76500.585 -0.070600387 152164.07 15700 0 -76500.585 0 -76500.585 -0.14619563 152164.08 15800 0 -76500.585 0 -76500.585 -0.037561959 152164.07 15900 0 -76500.585 0 -76500.585 -0.089161841 152164.07 16000 0 -76500.585 0 -76500.585 -0.078055429 152164.07 16100 0 -76500.585 0 -76500.585 -0.062322975 152164.07 16200 0 -76500.585 0 -76500.585 -0.19560007 152164.08 16300 0 -76500.585 0 -76500.585 -0.047879114 152164.07 16400 0 -76500.585 0 -76500.585 -0.17529039 152164.08 16500 0 -76500.585 0 -76500.585 -0.051721745 152164.07 16600 0 -76500.585 0 -76500.585 -0.3399845 152164.09 16700 0 -76500.585 0 -76500.585 -0.083746217 152164.08 16713 0 -76463.915 0 -76463.915 -333.39477 152164.07 Loop time of 180.781 on 32 procs for 13127 steps with 8640 atoms 80.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.3856138 -76500.5853567 -76463.9147279 Force two-norm initial, final = 344.004 57.3973 Force max component initial, final = 327.797 41.8122 Final line search alpha, max atom move = 6.10352e-05 0.00255201 Iterations, force evaluations = 13127 29376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.41 | 110.19 | 116.59 | 41.2 | 60.95 Neigh | 18.036 | 40.074 | 47.129 | 158.4 | 22.17 Comm | 12.498 | 22.494 | 47.804 | 266.4 | 12.44 Output | 0.012767 | 0.012962 | 0.013995 | 0.2 | 0.01 Modify | 0.044814 | 0.063906 | 0.086069 | 4.7 | 0.04 Other | | 7.946 | | | 4.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34061.8 ave 39746 max 18077 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1089978 Ave neighs/atom = 126.155 Neighbor list builds = 21924 Dangerous builds = 20592 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16713 0 -76500.585 0 -76500.585 -0.031260202 152164.07 16800 0 -76500.585 0 -76500.585 0.046869825 152164.07 16900 0 -76500.585 0 -76500.585 0.049344433 152164.07 17000 0 -76500.585 0 -76500.585 0.024356579 152164.07 17100 0 -76500.585 0 -76500.585 -0.045630133 152164.08 17200 0 -76500.585 0 -76500.585 -0.027541915 152164.07 17300 0 -76500.585 0 -76500.585 0.095412457 152164.07 17400 0 -76500.585 0 -76500.585 -1.5587863 152164.14 17500 0 -76500.585 0 -76500.585 0.61150599 152164.05 17600 0 -76500.585 0 -76500.585 0.018446654 152164.08 17700 0 -76500.585 0 -76500.585 0.59028435 152164.05 17800 0 -76500.585 0 -76500.585 -0.38651113 152164.1 17900 0 -76500.585 0 -76500.585 -0.15526824 152164.09 18000 0 -76500.585 0 -76500.585 -0.072885109 152164.09 18100 0 -76500.585 0 -76500.585 -0.014821793 152164.11 18200 0 -76500.585 0 -76500.585 0.061948526 152164.11 18300 0 -76500.585 0 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-0.00083160802 152164.11 20200 0 -76500.585 0 -76500.585 -0.25678766 152164.12 20300 0 -76500.585 0 -76500.585 0.031823681 152164.11 20400 0 -76500.585 0 -76500.585 -0.013110137 152164.11 20500 0 -76500.585 0 -76500.585 -0.049005765 152164.11 20600 0 -76500.585 0 -76500.585 0.0087178024 152164.11 20700 0 -76500.585 0 -76500.585 -0.008067693 152164.11 20800 0 -76500.585 0 -76500.585 -0.29440161 152164.12 20900 0 -76500.585 0 -76500.585 0.041835813 152164.11 21000 0 -76500.585 0 -76500.585 0.017977138 152164.11 21100 0 -76500.585 0 -76500.585 0.0018510726 152164.11 21200 0 -76500.585 0 -76500.585 0.36170691 152164.09 21300 0 -76500.585 0 -76500.585 -0.01473763 152164.11 21400 0 -76500.585 0 -76500.585 -0.011939534 152164.11 21500 0 -76500.585 0 -76500.585 -0.039030645 152164.11 21600 0 -76500.585 0 -76500.585 -0.073357212 152164.11 21700 0 -76500.585 0 -76500.585 -0.020839076 152164.11 21800 0 -76500.585 0 -76500.585 -0.25059845 152164.12 21900 0 -76500.585 0 -76500.585 -0.015462275 152164.11 22000 0 -76500.585 0 -76500.585 -0.16729315 152164.12 22100 0 -76500.585 0 -76500.585 -0.23955273 152164.12 22200 0 -76500.585 0 -76500.585 -0.25015787 152164.12 22300 0 -76500.585 0 -76500.585 -0.026322458 152164.11 22400 0 -76500.585 0 -76500.585 -0.059748808 152164.11 22500 0 -76500.585 0 -76500.585 -0.028741164 152164.11 22600 0 -76500.585 0 -76500.585 -0.031023093 152164.11 22700 0 -76500.585 0 -76500.585 -0.019388735 152164.11 22800 0 -76500.585 0 -76500.585 -0.020944081 152164.11 22900 0 -76500.585 0 -76500.585 -0.096827058 152164.11 23000 0 -76500.585 0 -76500.585 -0.011535216 152164.11 23100 0 -76500.585 0 -76500.585 -0.16275545 152164.12 23200 0 -76500.585 0 -76500.585 -0.0087308907 152164.11 23300 0 -76500.585 0 -76500.585 -0.016098816 152164.11 23400 0 -76500.585 0 -76500.585 -0.025235079 152164.11 23500 0 -76500.585 0 -76500.585 -0.024180144 152164.11 23600 0 -76500.585 0 -76500.585 -0.024605069 152164.11 23700 0 -76500.585 0 -76500.585 -0.069397163 152164.11 23800 0 -76500.585 0 -76500.585 -0.025782764 152164.11 23900 0 -76500.585 0 -76500.585 -0.022767797 152164.11 24000 0 -76500.585 0 -76500.585 -0.042182879 152164.11 24100 0 -76500.585 0 -76500.585 -0.020266429 152164.11 24200 0 -76500.585 0 -76500.585 -0.032110681 152164.11 24300 0 -76500.585 0 -76500.585 -0.034329421 152164.11 24400 0 -76500.585 0 -76500.585 -0.012250155 152164.11 24500 0 -76500.585 0 -76500.585 -0.041569133 152164.11 24600 0 -76500.585 0 -76500.585 -0.019675663 152164.11 24700 0 -76500.585 0 -76500.585 -0.016029584 152164.11 24800 0 -76500.585 0 -76500.585 -0.056568426 152164.11 24900 0 -76500.585 0 -76500.585 -0.0094489607 152164.11 25000 0 -76500.585 0 -76500.585 -0.021874491 152164.11 25100 0 -76500.585 0 -76500.585 -0.0080187417 152164.11 25200 0 -76500.585 0 -76500.585 -0.045684298 152164.11 25300 0 -76500.585 0 -76500.585 -0.0071903126 152164.11 25400 0 -76500.585 0 -76500.585 -0.024291045 152164.11 25500 0 -76500.585 0 -76500.585 -0.027249243 152164.11 25600 0 -76500.585 0 -76500.585 -0.048189677 152164.11 25700 0 -76500.585 0 -76500.585 -0.0545076 152164.11 25800 0 -76500.585 0 -76500.585 -0.034633619 152164.11 25900 0 -76500.585 0 -76500.585 -0.031048976 152164.11 26000 0 -76500.585 0 -76500.585 -0.01103133 152164.11 26100 0 -76500.585 0 -76500.585 -0.027335931 152164.11 26200 0 -76500.585 0 -76500.585 -0.0094678958 152164.11 26300 0 -76500.585 0 -76500.585 -0.039091794 152164.11 26400 0 -76500.585 0 -76500.585 -0.0077657184 152164.11 26500 0 -76500.585 0 -76500.585 -0.046238037 152164.11 26600 0 -76500.585 0 -76500.585 -0.10804588 152164.12 26700 0 -76500.585 0 -76500.585 -0.054533031 152164.11 26800 0 -76500.585 0 -76500.585 -0.049637598 152164.11 26900 0 -76500.585 0 -76500.585 -0.10773602 152164.12 27000 0 -76500.585 0 -76500.585 -0.18445636 152164.12 27100 0 -76500.585 0 -76500.585 -0.0085867204 152164.11 27200 0 -76500.585 0 -76500.585 0.00856224 152164.11 27300 0 -76500.585 0 -76500.585 0.060677021 152164.11 27400 0 -76500.585 0 -76500.585 -0.0049707126 152164.11 27500 0 -76500.585 0 -76500.585 -0.0067970701 152164.11 27600 0 -76500.585 0 -76500.585 -0.064972042 152164.12 27700 0 -76500.585 0 -76500.585 0.0052217425 152164.11 27800 0 -76500.585 0 -76500.585 -0.0011305333 152164.11 27900 0 -76500.585 0 -76500.585 0.0007715699 152164.11 28000 0 -76500.585 0 -76500.585 -0.020113666 152164.12 28100 0 -76500.585 0 -76500.585 -0.015529958 152164.12 28200 0 -76500.585 0 -76500.585 -0.1029416 152164.12 28300 0 -76500.585 0 -76500.585 0.008542118 152164.11 28400 0 -76500.585 0 -76500.585 -0.013164317 152164.12 28500 0 -76500.585 0 -76500.585 -0.069889894 152164.12 28600 0 -76500.585 0 -76500.585 -0.015324847 152164.12 28700 0 -76500.585 0 -76500.585 0.021268926 152164.11 28800 0 -76500.585 0 -76500.585 0.040014783 152164.11 28900 0 -76500.585 0 -76500.585 0.022283305 152164.11 29000 0 -76500.585 0 -76500.585 -0.022775219 152164.12 29100 0 -76500.585 0 -76500.585 -0.066064823 152164.12 29200 0 -76500.585 0 -76500.585 -0.094190815 152164.12 29300 0 -76500.585 0 -76500.585 -0.25891622 152164.13 29400 0 -76500.585 0 -76500.585 0.15660937 152164.11 29500 0 -76500.585 0 -76500.585 0.071693461 152164.11 29600 0 -76500.585 0 -76500.585 0.0035975214 152164.12 29700 0 -76500.585 0 -76500.585 -0.0026873583 152164.12 29800 0 -76500.585 0 -76500.585 0.026580532 152164.11 29900 0 -76500.585 0 -76500.585 0.081449413 152164.11 30000 0 -76500.585 0 -76500.585 -0.017745549 152164.12 30100 0 -76500.585 0 -76500.585 -0.14059495 152164.12 30200 0 -76500.585 0 -76500.585 -0.029096189 152164.12 30300 0 -76500.585 0 -76500.585 0.00050185927 152164.12 30400 0 -76500.585 0 -76500.585 0.013422307 152164.11 30500 0 -76500.585 0 -76500.585 0.0067369221 152164.12 30600 0 -76500.585 0 -76500.585 -0.0074455556 152164.12 30700 0 -76500.585 0 -76500.585 -0.0058963596 152164.12 30800 0 -76500.585 0 -76500.585 0.026352545 152164.11 30841 0 -76500.585 0 -76500.585 -0.023064007 152164.12 Loop time of 192.616 on 32 procs for 14128 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.5853567 -76500.5854479 -76500.5854479 Force two-norm initial, final = 0.0101825 0.0126269 Force max component initial, final = 0.00677868 0.0120187 Final line search alpha, max atom move = 0.000124304 1.49397e-06 Iterations, force evaluations = 14128 36691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.21 | 133.04 | 144.04 | 98.1 | 69.07 Neigh | 11.047 | 24.544 | 28.866 | 123.9 | 12.74 Comm | 13.001 | 25.504 | 56.598 | 308.7 | 13.24 Output | 0.013668 | 0.013867 | 0.015002 | 0.2 | 0.01 Modify | 0.0539 | 0.078285 | 0.10204 | 4.9 | 0.04 Other | | 9.435 | | | 4.90 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18077 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 13428 Dangerous builds = 11448 print "GAMMA: $a $b ${ener}" GAMMA: 4 27 -76500.5854478609 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 28*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.8 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-28y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76286.127 0 -76286.127 3411.9076 100 0 -76493.528 0 -76493.528 -4004.7195 200 0 -76498.519 0 -76498.519 -4088.6593 300 0 -76499.189 0 -76499.189 -3272.1757 400 0 -76499.466 0 -76499.466 -2786.8694 500 0 -76499.906 0 -76499.906 -1672.7789 600 0 -76500.071 0 -76500.071 -993.60166 700 0 -76500.1 0 -76500.1 -850.16223 800 0 -76500.197 0 -76500.197 -109.67091 900 0 -76500.209 0 -76500.209 180.52525 1000 0 -76500.221 0 -76500.221 227.81046 1100 0 -76500.226 0 -76500.226 341.56573 1200 0 -76500.232 0 -76500.232 594.90131 1300 0 -76500.234 0 -76500.234 608.58285 1400 0 -76500.234 0 -76500.234 652.58813 1500 0 -76500.235 0 -76500.235 720.25225 1600 0 -76500.235 0 -76500.235 759.44847 1700 0 -76500.235 0 -76500.235 762.2286 1800 0 -76500.235 0 -76500.235 766.43442 1900 0 -76500.235 0 -76500.235 769.53623 2000 0 -76500.235 0 -76500.235 797.21026 2100 0 -76500.235 0 -76500.235 796.14956 2200 0 -76500.235 0 -76500.235 793.26166 2300 0 -76500.235 0 -76500.235 791.07267 2400 0 -76500.235 0 -76500.235 790.66688 2500 0 -76500.235 0 -76500.235 790.22015 2600 0 -76500.235 0 -76500.235 788.88052 2700 0 -76500.235 0 -76500.235 788.5434 2800 0 -76500.235 0 -76500.235 788.31804 2900 0 -76500.235 0 -76500.235 788.13027 3000 0 -76500.235 0 -76500.235 788.1308 3070 0 -76500.235 0 -76500.235 788.14917 Loop time of 52.4191 on 32 procs for 3070 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76286.1268852 -76500.2349582 -76500.2349582 Force two-norm initial, final = 137.271 9.81542e-05 Force max component initial, final = 17.7313 1.58404e-05 Final line search alpha, max atom move = 1 1.58404e-05 Iterations, force evaluations = 3070 12186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.957 | 42.846 | 47.852 | 89.3 | 81.74 Neigh | 0.0016479 | 0.0036911 | 0.004518 | 1.5 | 0.01 Comm | 3.5194 | 7.7611 | 17.7 | 181.9 | 14.81 Output | 0.0028319 | 0.0028995 | 0.0031025 | 0.1 | 0.01 Modify | 0.017345 | 0.023806 | 0.031318 | 2.5 | 0.05 Other | | 1.782 | | | 3.40 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34056 ave 39717 max 17923 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089792 Ave neighs/atom = 126.133 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3070 0 -76500.235 0 -76500.235 788.14917 3072 0 -76500.235 0 -76500.235 788.14825 Loop time of 0.0341781 on 32 procs for 2 steps with 8640 atoms 59.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.2349582 -76500.2349582 -76500.2349582 Force two-norm initial, final = 9.81542e-05 4.91484e-05 Force max component initial, final = 1.58404e-05 7.86811e-06 Final line search alpha, max atom move = 1 7.86811e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01305 | 0.018184 | 0.020267 | 1.9 | 53.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013857 | 0.0032289 | 0.0077848 | 4.0 | 9.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 1.0684e-05 | 1.8835e-05 | 0.1 | 0.03 Other | | 0.01275 | | | 37.32 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077 ave 39742 max 18080 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090464 Ave neighs/atom = 126.211 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... 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-76500.437 0 -76500.437 -0.13020839 152164.34 23300 0 -76500.437 0 -76500.437 -0.022602349 152164.33 23400 0 -76500.437 0 -76500.437 -0.098905316 152164.34 23500 0 -76500.437 0 -76500.437 0.01156841 152164.34 23600 0 -76500.437 0 -76500.437 0.0083274102 152164.33 23700 0 -76500.437 0 -76500.437 0.093291087 152164.33 23800 0 -76500.437 0 -76500.437 -0.089622818 152164.34 23900 0 -76500.437 0 -76500.437 -0.011565685 152164.33 24000 0 -76500.437 0 -76500.437 -0.029902944 152164.33 24100 0 -76500.437 0 -76500.437 -0.068705345 152164.33 24200 0 -76500.437 0 -76500.437 -0.024403034 152164.33 24300 0 -76500.437 0 -76500.437 -0.014233028 152164.33 24400 0 -76500.437 0 -76500.437 -0.17846117 152164.35 24500 0 -76500.437 0 -76500.437 0.030752138 152164.34 24600 0 -76500.437 0 -76500.437 -0.033320929 152164.34 24700 0 -76500.437 0 -76500.437 0.012914504 152164.34 24800 0 -76500.437 0 -76500.437 -0.0042074319 152164.34 24900 0 -76500.437 0 -76500.437 -0.002684484 152164.34 25000 0 -76500.437 0 -76500.437 -0.017745224 152164.34 25100 0 -76500.437 0 -76500.437 -0.04138463 152164.34 25200 0 -76500.437 0 -76500.437 0.020923868 152164.34 25300 0 -76500.437 0 -76500.437 -0.012530403 152164.34 25400 0 -76500.437 0 -76500.437 -0.040290401 152164.34 25500 0 -76500.437 0 -76500.437 -0.092961547 152164.34 25600 0 -76500.437 0 -76500.437 -0.037409548 152164.34 25700 0 -76500.437 0 -76500.437 0.055635793 152164.34 25800 0 -76500.437 0 -76500.437 0.066780619 152164.34 25900 0 -76500.437 0 -76500.437 -0.1124957 152164.34 25990 0 -76500.437 0 -76500.437 -0.013873491 152164.34 Loop time of 333.39 on 32 procs for 22918 steps with 8640 atoms 80.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.2349582 -76500.4367273 -76500.4367273 Force two-norm initial, final = 345.582 0.00987035 Force max component initial, final = 329.306 0.00707463 Final line search alpha, max atom move = 0.000182355 1.29009e-06 Iterations, force evaluations = 22918 61523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.82 | 225.1 | 242.33 | 114.1 | 67.52 Neigh | 21.967 | 48.758 | 57.387 | 174.7 | 14.62 Comm | 22.608 | 43.465 | 94.726 | 394.1 | 13.04 Output | 0.022112 | 0.022483 | 0.024173 | 0.3 | 0.01 Modify | 0.093755 | 0.12595 | 0.16882 | 6.3 | 0.04 Other | | 15.91 | | | 4.77 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18080 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 26706 Dangerous builds = 23384 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25990 0 -76500.437 0 -76500.437 -0.013873491 152164.34 26000 0 -76500.437 0 -76500.437 0.0084506701 152164.34 26100 0 -76500.437 0 -76500.437 -0.0019496362 152164.34 26200 0 -76500.437 0 -76500.437 -0.33660965 152164.36 26300 0 -76500.437 0 -76500.437 0.014725595 152164.34 26400 0 -76500.437 0 -76500.437 0.086060034 152164.33 26500 0 -76500.437 0 -76500.437 -0.098298662 152164.34 26600 0 -76500.437 0 -76500.437 -0.014573659 152164.34 26700 0 -76500.437 0 -76500.437 0.17435619 152164.33 26800 0 -76500.437 0 -76500.437 -0.13128184 152164.35 26900 0 -76500.437 0 -76500.437 -0.0035319975 152164.34 27000 0 -76500.437 0 -76500.437 0.0023327719 152164.34 27100 0 -76500.437 0 -76500.437 -0.11224814 152164.35 27200 0 -76500.437 0 -76500.437 0.00025148747 152164.34 27300 0 -76500.437 0 -76500.437 -0.023673604 152164.34 27378 0 -76500.437 0 -76500.437 -0.017332081 152164.34 Loop time of 17.8326 on 32 procs for 1388 steps with 8640 atoms 78.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -76500.4367273 -76500.4367275 -76500.4367275 Force two-norm initial, final = 0.00987445 0.00662614 Force max component initial, final = 0.00708199 0.0057054 Final line search alpha, max atom move = 0.000306025 1.74599e-06 Iterations, force evaluations = 1388 3652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 13.119 | 14.375 | 39.0 | 73.57 Neigh | 0.57109 | 1.268 | 1.4901 | 28.2 | 7.11 Comm | 1.2295 | 2.449 | 5.4215 | 96.8 | 13.73 Output | 0.0013552 | 0.0013884 | 0.0015109 | 0.1 | 0.01 Modify | 0.0057719 | 0.0077337 | 0.010032 | 1.4 | 0.04 Other | | 0.9873 | | | 5.54 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2587.25 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39746 max 18080 min Histogram: 4 2 0 2 0 0 0 0 3 21 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 694 Dangerous builds = 460 print "GAMMA: $a $b ${ener}" GAMMA: 4 28 -76500.4367274597 undump OUT1 next b jump in.gamma-surf loopb variable b loop 0 50 clear echo both units metal boundary p p p atom_style atomic neighbor 1.0 bin neigh_modify every 1 delay 2 check yes #create_box 1 box #create_atoms 1 box #mass 1 63.54 read_data S9-110-W-SMALL-MIN.data Reading data file ... orthogonal box = (-0.004135 0.010265 -10.5744) to (26.8584 26.844 200.462) 2 by 2 by 8 MPI processor grid reading atoms ... 8640 atoms #read_restart equiv_restart.dat #(3) Potentials pair_style eam/alloy pair_coeff * * WHe_Acklandmod_Juslin_fixed.eam W He #(4) Define groups # no need to define group since atoms will be deleted # Using units box can include the radius in A, instead of ao. #region void sphere 0. 0. 0. 20.0 units box #delete_atoms region void region TOP block INF INF INF INF 95.5 INF side in units box group TOP region TOP 4296 atoms in group TOP region FREEZE block INF INF INF INF 10 180 side out units box group FREEZE region FREEZE 936 atoms in group FREEZE variable delx equal $a*0.1 variable delx equal 4*0.1 variable dely equal $b*0.1 variable dely equal 29*0.1 displace_atoms TOP move ${delx} ${dely} 0 units box displace_atoms TOP move 0.4 ${dely} 0 units box displace_atoms TOP move 0.4 2.9 0 units box Displacing atoms ... fix FREEZE FREEZE setforce 0.0 0.0 NULL thermo 100 compute 1 all ke/atom #compute 2 all cna/atom 3.4644 #compute 2 all centro/atom #compute 2 all centro/atom fcc compute 3 all pe/atom compute 4 all stress/atom NULL pair dump OUT1 all custom 100000 MIN_W-S9-110-${a}x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-${b}y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] dump OUT1 all custom 100000 MIN_W-S9-110-4x-29y.* id type x y z c_3 c_1 vx vy vz id c_4[1] c_4[2] c_4[3] #If a void is present, it might help to minimize the configuration min_style cg min_modify dmax 1.0e-2 line quadratic #fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8 ghost atom cutoff = 9.8 binsize = 4.9, bins = 6 6 44 Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -76300.126 0 -76300.126 3056.3979 100 0 -76492.666 0 -76492.666 -3953.6879 200 0 -76498.671 0 -76498.671 -3640.036 300 0 -76498.939 0 -76498.939 -3152.4042 400 0 -76499.565 0 -76499.565 -1906.1986 500 0 -76499.844 0 -76499.844 -1039.453 600 0 -76499.884 0 -76499.884 -865.6054 700 0 -76499.964 0 -76499.964 -428.68542 800 0 -76499.998 0 -76499.998 -156.43066 900 0 -76500.044 0 -76500.044 546.34259 1000 0 -76500.046 0 -76500.046 589.82116 1100 0 -76500.047 0 -76500.047 642.87646 1200 0 -76500.047 0 -76500.047 665.88043 1300 0 -76500.047 0 -76500.047 689.34037 1400 0 -76500.047 0 -76500.047 708.58982 1500 0 -76500.047 0 -76500.047 723.57263 1600 0 -76500.048 0 -76500.048 782.35614 1700 0 -76500.048 0 -76500.048 783.83623 1800 0 -76500.048 0 -76500.048 785.02831 1900 0 -76500.048 0 -76500.048 785.90887 2000 0 -76500.048 0 -76500.048 787.13938 2100 0 -76500.048 0 -76500.048 787.63575 2200 0 -76500.048 0 -76500.048 790.5463 2300 0 -76500.048 0 -76500.048 790.61835 2400 0 -76500.048 0 -76500.048 790.6771 2500 0 -76500.048 0 -76500.048 792.18292 2600 0 -76500.048 0 -76500.048 792.14204 2700 0 -76500.048 0 -76500.048 792.00983 2800 0 -76500.048 0 -76500.048 791.94412 2900 0 -76500.048 0 -76500.048 791.90993 3000 0 -76500.048 0 -76500.048 791.87383 3100 0 -76500.048 0 -76500.048 791.82433 3113 0 -76500.048 0 -76500.048 791.82548 Loop time of 61.2771 on 32 procs for 3113 steps with 8640 atoms 79.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76300.125983 -76500.047636 -76500.047636 Force two-norm initial, final = 126.197 9.21631e-05 Force max component initial, final = 15.854 2.50659e-05 Final line search alpha, max atom move = 1 2.50659e-05 Iterations, force evaluations = 3113 14235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.244 | 50.142 | 55.899 | 96.4 | 81.83 Neigh | 0.0016479 | 0.0036903 | 0.004509 | 1.5 | 0.01 Comm | 4.1163 | 9.0198 | 20.779 | 198.2 | 14.72 Output | 0.0030065 | 0.0030698 | 0.0033081 | 0.1 | 0.01 Modify | 0.020389 | 0.02834 | 0.0373 | 2.7 | 0.05 Other | | 2.08 | | | 3.39 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2604.25 ave 2962 max 1620 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34055.2 ave 39717 max 17923 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1089768 Ave neighs/atom = 126.131 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press 3113 0 -76500.048 0 -76500.048 791.82548 3200 0 -76500.048 0 -76500.048 791.80235 3202 0 -76500.048 0 -76500.048 791.81201 Loop time of 0.989989 on 32 procs for 89 steps with 8640 atoms 76.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -76500.047636 -76500.047636 -76500.047636 Force two-norm initial, final = 9.21631e-05 9.39593e-05 Force max component initial, final = 2.50659e-05 2.04661e-05 Final line search alpha, max atom move = 1 2.04661e-05 Iterations, force evaluations = 89 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56277 | 0.77247 | 0.85633 | 11.7 | 78.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060749 | 0.13493 | 0.31949 | 25.4 | 13.63 Output | 8.7976e-05 | 9.7945e-05 | 0.00011015 | 0.1 | 0.01 Modify | 0.00031805 | 0.00043826 | 0.00055265 | 0.3 | 0.04 Other | | 0.08205 | | | 8.29 Nlocal: 270 ave 300 max 166 min Histogram: 2 4 2 0 0 0 0 0 0 24 Nghost: 2586.38 ave 2962 max 1582 min Histogram: 8 0 0 0 0 0 0 0 0 24 Neighs: 34077.8 ave 39738 max 18080 min Histogram: 4 2 0 2 0 0 0 0 2 22 Total # of neighbors = 1090488 Ave neighs/atom = 126.214 Neighbor list builds = 0 Dangerous builds = 0 fix min all box/relax aniso 0.0 vmax 0.01 minimize 0.0 1.0e-4 30000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style: metal Memory usage per processor = 6.49155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3202 0 -76500.048 0 -76500.048 791.81201 152119.73 3300 0 -76500.25 0 -76500.25 -1.8239142 152164.07 3400 0 -76500.25 0 -76500.25 -2.9007694 152163.96 3500 0 -76500.25 0 -76500.25 4.4037205 152163.65 3600 0 -76500.25 0 -76500.25 2.6687526 152163.72 3700 0 -76500.25 0 -76500.25 0.15793025 152164.06 3800 0 -76500.25 0 -76500.25 1.0127298 152163.92 3900 0 -76500.25 0 -76500.25 -3.3991119 152164.14 4000 0 -76500.251 0 -76500.251 4.4735102 152163.79 4100 0 -76500.251 0 -76500.251 -0.17499521 152164.04 4200 0 -76500.251 0 -76500.251 -0.087802643 152164.05 4300 0 -76500.251 0 -76500.251 -1.3645453 152164.12 4400 0 -76500.251 0 -76500.251 -0.33690532 152164.07 4500 0 -76500.251 0 -76500.251 0.18149034 152164.29 4600 0 -76500.251 0 -76500.251 0.81713561 152164.27 4700 0 -76500.251 0 -76500.251 0.30527939 152164.31 4800 0 -76500.251 0 -76500.251 0.071375691 152164.32 4900 0 -76500.251 0 -76500.251 -0.12573603 152164.33 5000 0 -76500.251 0 -76500.251 2.8888856 152164.18 5100 0 -76500.251 0 -76500.251 0.36557738 152164.52 5200 0 -76500.251 0 -76500.251 -1.3964925 152164.56 5300 0 -76500.251 0 -76500.251 -1.5915483 152164.59 5400 0 -76500.251 0 -76500.251 0.30469867 152164.5 5500 0 -76500.251 0 -76500.251 0.48159006 152164.49 5600 0 -76500.251 0 -76500.251 -0.29893283 152164.53 5700 0 -76500.251 0 -76500.251 -1.0177827 152164.57 5800 0 -76500.251 0 -76500.251 -0.4618234 152164.54 5900 0 -76500.251 0 -76500.251 -0.038429837 152164.52 6000 0 -76500.251 0 -76500.251 0.043080427 152164.51 6100 0 -76500.251 0 -76500.251 -0.028006478 152164.5 6200 0 -76500.251 0 -76500.251 -0.51991262 152164.53 6300 0 -76500.251 0 -76500.251 0.022525716 152164.5 6400 0 -76500.251 0 -76500.251 -0.043197415 152164.5 6500 0 -76500.251 0 -76500.251 -0.0056394457 152164.5 6600 0 -76500.251 0 -76500.251 0.9275679 152164.46 6700 0 -76500.251 0 -76500.251 0.027415312 152164.51 6800 0 -76500.251 0 -76500.251 -0.0045556444 152164.52 6900 0 -76500.251 0 -76500.251 -0.039608846 152164.52 7000 0 -76500.251 0 -76500.251 0.071280702 152164.58 7100 0 -76500.251 0 -76500.251 -0.022631626 152164.58 7200 0 -76500.251 0 -76500.251 0.073277507 152164.53 7300 0 -76500.251 0 -76500.251 0.044489278 152164.53 7400 0 -76500.251 0 -76500.251 -0.061318841 152164.54 7500 0 -76500.251 0 -76500.251 0.12920902 152164.54 7600 0 -76500.251 0 -76500.251 0.15850501 152164.54 7700 0 -76500.251 0 -76500.251 -0.30047546 152164.56 7800 0 -76500.251 0 -76500.251 0.18259452 152164.53 7900 0 -76500.251 0 -76500.251 0.04925959 152164.54 8000 0 -76500.251 0 -76500.251 0.11116022 152164.54 8100 0 -76500.251 0 -76500.251 -0.72572648 152164.58 8200 0 -76500.251 0 -76500.251 -0.025007501 152164.55 8300 0 -76500.251 0 -76500.251 -0.30009351 152164.57 8400 0 -76500.251 0 -76500.251 0.031397594 152164.55 8500 0 -76500.251 0 -76500.251 0.25682273 152164.54 8600 0 -76500.251 0 -76500.251 -0.00018947948 152164.56 8700 0 -76500.251 0 -76500.251 0.022697672 152164.55 8800 0 -76500.251 0 -76500.251 -0.0029641098 152164.56 8900 0 -76500.251 0 -76500.251 -0.071971954 152164.56 9000 0 -76500.251 0 -76500.251 -0.0051247722 152164.56 9100 0 -76500.251 0 -76500.251 0.0044800586 152164.56 9200 0 -76500.251 0 -76500.251 -0.0030587382 152164.56 9300 0 -76500.251 0 -76500.251 8.4975743e-06 152164.56 9400 0 -76500.251 0 -76500.251 -0.0011634794 152164.56 9500 0 -76500.251 0 -76500.251 -0.10198891 152164.56 9600 0 -76500.251 0 -76500.251 0.029187289 152164.55 9700 0 -76500.251 0 -76500.251 -0.063223213 152164.56 9800 0 -76500.251 0 -76500.251 -0.24246715 152164.57 9900 0 -76500.251 0 -76500.251 -0.033862372 152164.56 10000 0 -76500.251 0 -76500.251 -0.0051621083 152164.56 10100 0 -76500.251 0 -76500.251 -0.00043717233 152164.56 10200 0 -76500.251 0 -76500.251 0.027835651 152164.56 10300 0 -76500.251 0 -76500.251 0.0025633784 152164.56 10400 0 -76500.251 0 -76500.251 -0.044903507 152164.56 10500 0 -76500.251 0 -76500.251 0.035101492 152164.56 10600 0 -76500.251 0 -76500.251 0.073949374 152164.55 10700 0 -76500.251 0 -76500.251 -0.0099183192 152164.56 10800 0 -76500.251 0 -76500.251 0.29041675 152164.54 10900 0 -76500.251 0 -76500.251 -0.016905406 152164.56 11000 0 -76500.251 0 -76500.251 0.0014487918 152164.56 11100 0 -76500.251 0 -76500.251 -0.065874436 152164.56 11200 0 -76500.251 0 -76500.251 0.0079597021 152164.56 11300 0 -76500.251 0 -76500.251 0.0089821441 152164.56 11400 0 -76500.251 0 -76500.251 0.22108374 152164.55 11500 0 -76500.251 0 -76500.251 -0.031826934 152164.56 11600 0 -76500.251 0 -76500.251 -0.0061749031 152164.56 11700 0 -76500.251 0 -76500.251 0.0020503214 152164.56 11800 0 -76500.251 0 -76500.251 0.35657228 152164.54 11900 0 -76500.251 0 -76500.251 0.0016195586 152164.56 12000 0 -76500.251 0 -76500.251 0.012447082 152164.56 12100 0 -76500.251 0 -76500.251 0.048621043 152164.56 12200 0 -76500.251 0 -76500.251 0.028810885 152164.56 12300 0 -76500.251 0 -76500.251 -0.020524825 152164.56 12400 0 -76500.251 0 -76500.251 -0.11680577 152164.57 12500 0 -76500.251 0 -76500.251 -0.0012099078 152164.56 12600 0 -76500.251 0 -76500.251 0.063754444 152164.56 12700 0 -76500.251 0 -76500.251 -0.00031128465 152164.56 12800 0 -76500.251 0 -76500.251 0.00043009359 152164.56 12900 0 -76500.251 0 -76500.251 0.058865199 152164.56 13000 0 -76500.251 0 -76500.251 -0.0019982716 152164.56 13100 0 -76500.251 0 -76500.251 -0.0025869978 152164.56 13200 0 -76500.251 0 -76500.251 -0.0028823851 152164.56 13300 0 -76500.251 0 -76500.251 -0.0048107108 152164.56 13400 0 -76500.251 0 -76500.251 -0.00078675629 152164.56 13500 0 -76500.251 0 -76500.251 -0.0032437634 152164.56 13600 0 -76500.251 0 -76500.251 -0.00059930001 152164.56 13700 0 -76500.251 0 -76500.251 0.052677488 152164.56 13800 0 -76500.251 0 -76500.251 0.040724498 152164.56 13900 0 -76500.251 0 -76500.251 0.00096902725 152164.56