################################################# # MINIMZATION # ################################################# velocity all create 0.1 1587964 mom yes rot yes dist gaussian thermo_style custom step temp press density vol pe ke etotal enthalpy thermo 1 min_style fire fix 1 all nve/limit 0.1 minimize 1.0e-4 1.0e-7 10000 100000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.19246 estimated absolute RMS force accuracy = 0.000355419 estimated relative force accuracy = 1.07033e-06 KSpace vectors: actual max1d max3d = 2895 11 6083 kxmax kymax kzmax = 11 11 11 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:222) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 7 7 8 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair tersoff, perpetual, skip from (4) attributes: full, newton on pair build: skip stencil: none bin: none (2) pair lj/class2/coul/long, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (3) pair lj/cut, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) neighbor class addition, perpetual, half/full from (4) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:931) Per MPI rank memory allocation (min/avg/max) = 30.73 | 31.05 | 32.3 Mbytes Step Temp Press Density Volume PotEng KinEng TotEng Enthalpy 0 0 -8603.1497 0.50020545 202276.74 -84413.001 0 -84413.001 -109792.28 1 3.5293747 -8581.6833 0.50020545 202276.74 -84413.001 94.988652 -84318.012 -109633.97 2 15.121627 -8429.6028 0.50020545 202276.74 -84606.361 406.97944 -84199.382 -109066.7 3 35.157512 -8098.5504 0.50020545 202276.74 -84955.758 946.21992 -84009.538 -107900.25 4 62.027522 -7531.935 0.50020545 202276.74 -85363.927 1669.3922 -83694.535 -105913.73 5 91.905504 -6689.4786 0.50020545 202276.74 -85696.183 2473.5203 -83222.662 -102956.62 6 117.61234 -5616.7408 0.50020545 202276.74 -85835.674 3165.3873 -82670.287 -99239.666 7 123.28242 -4456.9429 0.50020545 202276.74 -85748.838 3317.9902 -82430.848 -95578.824 8 0.38290622 -5204.4425 0.50020545 202276.74 -85748.838 10.305436 -85738.533 -101091.63 9 1.6417719 -5221.5695 0.50020545 202276.74 -85770.165 44.186212 -85725.979 -101129.6 10 3.9358933 -5258.8833 0.50020545 202276.74 -85811.331 105.92958 -85705.401 -101219.1 11 7.3592358 -5313.2634 0.50020545 202276.74 -85867.61 198.06451 -85669.545 -101343.67 12 11.891431 -5377.9537 0.50020545 202276.74 -85931.726 320.0428 -85611.683 -101476.64 13 17.374272 -5442.8163 0.50020545 202276.74 -85995.096 467.60653 -85527.489 -101583.79 14 23.75266 -5501.0349 0.50020545 202276.74 -86053.737 639.27276 -85414.465 -101642.51 15 30.214737 -5526.4843 0.50020545 202276.74 -86095.802 813.19138 -85282.611 -101585.73 16 34.247086 -5475.3169 0.50020545 202276.74 -86111.33 921.71697 -85189.613 -101341.79 17 0.021891302 -5683.4815 0.50020545 202276.74 -86111.33 0.58917669 -86110.74 -102877 18 0.091363181 -5668.7213 0.50020545 202276.74 -86112.539 2.4589243 -86110.08 -102832.8 19 0.21604014 -5638.8469 0.50020545 202276.74 -86114.955 5.8144468 -86109.141 -102743.73 20 0.40482513 -5593.579 0.50020545 202276.74 -86118.524 10.895356 -86107.629 -102608.68 21 0.66679064 -5532.8522 0.50020545 202276.74 -86123.155 17.945826 -86105.209 -102427.12 22 1.0104922 -5456.8172 0.50020545 202276.74 -86128.72 27.196118 -86101.524 -102199.13 23 1.4711583 -5356.8504 0.50020545 202276.74 -86135.689 39.594362 -86096.095 -101898.8 Loop time of 0.398322 on 62 procs for 23 steps with 9030 atoms 95.9% CPU use with 62 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -84413.0008754 -86128.7198793 -86135.6894962 Force two-norm initial, final = 2314.32 354.595 Force max component initial, final = 60.6965 10.5854 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06531 | 0.1167 | 0.15017 | 5.6 | 29.30 Bond | 0.004925 | 0.0081581 | 0.012516 | 1.9 | 2.05 Kspace | 0.198 | 0.21 | 0.22179 | 1.3 | 52.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017082 | 0.055195 | 0.11873 | 8.8 | 13.86 Output | 0.0017769 | 0.0018524 | 0.0023748 | 0.2 | 0.47 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006417 | | | 1.61 Nlocal: 145.645 ave 179 max 117 min Histogram: 8 1 6 8 13 7 5 8 4 2 Nghost: 8979.5 ave 9207 max 8706 min Histogram: 2 4 7 5 5 13 7 7 8 4 Neighs: 60100.2 ave 74334 max 43268 min Histogram: 1 3 5 9 10 9 9 7 6 3 FullNghs: 139.452 ave 198 max 72 min Histogram: 9 8 9 0 2 1 0 11 13 9 Total # of neighbors = 3726211 Ave neighs/atom = 412.648 Ave special neighs/atom = 6.07973 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 reset_timestep 0 timestep 1 thermo 1000 velocity all scale 100.0 thermo_style custom step temp press density vol pe ke etotal enthalpy fix 1 all npt temp 100.0 100.0 100.0 z 1.0 1.0 1000.0 fix 2 all deform 1 x scale 0.8 y scale 0.8 remap x units box dump 1 all atom 150 strj\1.lammpstrj run 3000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.19246 estimated absolute RMS force accuracy = 0.000355419 estimated relative force accuracy = 1.07033e-06 KSpace vectors: actual max1d max3d = 2895 11 6083 kxmax kymax kzmax = 11 11 11 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:222) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 7 7 8 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair tersoff, perpetual, skip from (4) attributes: full, newton on pair build: skip stencil: none bin: none (2) pair lj/class2/coul/long, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (3) pair lj/cut, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) neighbor class addition, perpetual, half/full from (4) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:931) Per MPI rank memory allocation (min/avg/max) = 32.97 | 33.02 | 33.3 Mbytes Step Temp Press Density Volume PotEng KinEng TotEng Enthalpy 0 100 -4757.578 0.50020545 202276.74 -86135.689 2691.3734 -83444.316 -97479.166 1000 98.67079 10848.379 0.57648719 175511.15 -86233.857 2655.5994 -83578.258 -55810.204 2000 97.989911 -7318.5678 0.66706021 151680.36 -87258.226 2637.2744 -84620.951 -100810.37 3000 98.334939 5224.0797 0.782134 129363.93 -88046.339 2646.5604 -85399.779 -75543.82 Loop time of 78.2778 on 62 procs for 3000 steps with 9030 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.325 timesteps/s 94.9% CPU use with 62 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 13.11 | 14.879 | 28.9 | 16.75 Bond | 0.56266 | 1.0667 | 1.5625 | 19.7 | 1.36 Kspace | 34.902 | 36.448 | 39.179 | 12.5 | 46.56 Neigh | 3.4684 | 3.4811 | 3.4907 | 0.2 | 4.45 Comm | 14.985 | 17.534 | 21.028 | 26.8 | 22.40 Output | 0.026065 | 0.050479 | 0.073584 | 6.0 | 0.06 Modify | 4.7544 | 5.4502 | 6.2824 | 18.5 | 6.96 Other | | 1.136 | | | 1.45 Nlocal: 145.645 ave 183 max 124 min Histogram: 4 7 11 13 14 6 4 1 1 1 Nghost: 11253.7 ave 11513 max 10971 min Histogram: 4 5 4 5 9 12 6 7 7 3 Neighs: 93746.4 ave 118743 max 74010 min Histogram: 1 6 8 11 13 12 6 2 1 2 FullNghs: 149.613 ave 199 max 93 min Histogram: 25 1 0 1 1 2 0 1 1 30 Total # of neighbors = 5812277 Ave neighs/atom = 643.663 Ave special neighs/atom = 6.07973 Neighbor list builds = 125 Dangerous builds = 0 unfix 1 unfix 2 undump 1 reset_timestep 0 timestep 1 thermo 1000 velocity all scale 100.0 thermo_style custom step temp press density vol pe etotal enthalpy fix 1 all npt temp 100.0 100.0 100.0 iso 1.0 1.0 1000.0 dump 1 all atom 150 strj\2.lammpstrj run 30000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.195023 estimated absolute RMS force accuracy = 0.000366876 estimated relative force accuracy = 1.10484e-06 KSpace vectors: actual max1d max3d = 1969 11 6083 kxmax kymax kzmax = 9 9 11 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:222) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 6 6 8 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair tersoff, perpetual, skip from (4) attributes: full, newton on pair build: skip stencil: none bin: none (2) pair lj/class2/coul/long, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (3) pair lj/cut, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) neighbor class addition, perpetual, half/full from (4) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:931) Per MPI rank memory allocation (min/avg/max) = 33.01 | 33.75 | 34.68 Mbytes Step Temp Press Density Volume PotEng TotEng Enthalpy 0 100 5361.5128 0.782134 129363.93 -88085.794 -85394.421 -75279.175 1000 102.49768 -1580.6924 0.77924671 129843.25 -88226.618 -85468.022 -88461.27 2000 100.65534 -1085.769 0.77935527 129825.17 -88333.203 -85624.192 -87679.952 3000 98.134805 1379.849 0.78184384 129411.94 -88337.554 -85696.38 -83092.135 4000 98.753971 -561.98644 0.78163308 129446.84 -88423.464 -85765.625 -86826.571 5000 100.83712 -1464.1522 0.7802333 129679.07 -88506.016 -85792.113 -88561.17 6000 100.53005 1407.6007 0.78245228 129311.31 -88470.509 -85764.87 -83110.314 7000 99.544628 -1152.2286 0.78338238 129157.78 -88528.94 -85849.822 -88020.199 8000 98.776105 -495.6511 0.78320067 129187.75 -88578.266 -85919.832 -86853.674 9000 100.07511 1115.0366 0.78314713 129196.58 -88604.751 -85911.356 -83810.405 10000 99.514702 -1547.7515 0.77899137 129885.82 -88537.086 -85858.774 -88790.604 11000 99.442961 151.19302 0.78442847 128985.54 -88622.72 -85946.339 -85661.926 12000 99.614326 476.64284 0.78468457 128943.44 -88606.831 -85925.838 -85029.507 13000 100.55004 -956.49109 0.78507924 128878.62 -88682.911 -85976.734 -87774.519 14000 99.568859 732.62692 0.7821631 129359.12 -88684.006 -86004.236 -84622.084 15000 99.950241 -19.907124 0.78201034 129384.39 -88674.35 -85984.316 -86021.879 16000 100.21741 -759.24062 0.7821478 129361.65 -88708.045 -86010.82 -87443.209 17000 98.481446 -23.538299 0.78185416 129410.23 -88696.225 -86045.722 -86090.146 18000 99.026116 116.77983 0.78261922 129283.73 -88774.224 -86109.061 -85888.876 19000 100.37109 -235.65055 0.78572665 128772.43 -88772.951 -86071.59 -86514.145 20000 98.691715 328.53403 0.78629575 128679.23 -88759.43 -86103.268 -85486.723 21000 100.37033 30.3455 0.78478835 128926.39 -88745.66 -86044.32 -85987.262 22000 99.549017 -445.99163 0.78517518 128862.87 -88806.324 -86127.089 -86965.255 23000 100.21981 -296.5157 0.78253475 129297.68 -88754.481 -86057.192 -86616.324 24000 99.921257 721.97755 0.7868972 128580.87 -88786.254 -86097 -84743.133 25000 100.62808 39.912285 0.78594937 128735.94 -88827.563 -86119.285 -86044.351 26000 102.45982 169.62122 0.78708657 128549.94 -88808.027 -86050.45 -85732.45 27000 99.399726 467.30301 0.78765172 128457.7 -88815.284 -86140.066 -85264.61 28000 101.15179 -453.95943 0.78366373 129111.41 -88805.981 -86083.608 -86938.394 29000 99.333152 45.153215 0.78393975 129065.95 -88778.764 -86105.338 -86020.347 30000 101.06428 277.30486 0.78799469 128401.79 -88798.045 -86078.028 -85558.744 Loop time of 851.292 on 62 procs for 30000 steps with 9030 atoms Performance: 3.045 ns/day, 7.882 hours/ns, 35.241 timesteps/s 95.1% CPU use with 62 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.71 | 172.95 | 197.8 | 112.9 | 20.32 Bond | 6.5678 | 11.448 | 16.167 | 66.2 | 1.34 Kspace | 371.85 | 390.75 | 414.46 | 53.3 | 45.90 Neigh | 42.715 | 43.241 | 43.862 | 4.1 | 5.08 Comm | 151.35 | 169.72 | 190.73 | 65.2 | 19.94 Output | 0.34023 | 0.75899 | 1.2822 | 37.3 | 0.09 Modify | 43.829 | 47.584 | 50.754 | 24.2 | 5.59 Other | | 14.84 | | | 1.74 Nlocal: 145.645 ave 176 max 111 min Histogram: 4 1 8 5 9 9 9 7 4 6 Nghost: 11214.5 ave 11561 max 10810 min Histogram: 6 1 3 7 11 8 7 9 3 7 Neighs: 94985.6 ave 128347 max 64806 min Histogram: 2 4 9 5 11 14 10 3 3 1 FullNghs: 149.839 ave 218 max 74 min Histogram: 7 12 5 1 3 1 11 7 0 15 Total # of neighbors = 5889105 Ave neighs/atom = 652.171 Ave special neighs/atom = 6.07973 Neighbor list builds = 1206 Dangerous builds = 0 unfix 1 write_restart restart\min.restart Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.195066 estimated absolute RMS force accuracy = 0.000364412 estimated relative force accuracy = 1.09741e-06 KSpace vectors: actual max1d max3d = 1969 11 6083 kxmax kymax kzmax = 9 9 11 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:222) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 6 6 8 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair tersoff, perpetual, skip from (4) attributes: full, newton on pair build: skip stencil: none bin: none (2) pair lj/class2/coul/long, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (3) pair lj/cut, perpetual, skip from (5) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) neighbor class addition, perpetual, half/full from (4) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:931) # jump input\1.2.in Total wall time: 0:15:30