LAMMPS (9 Jan 2009) # Elastic substrate (120by120) FCC -- Discrete rough surface (256by256) {Estimated rms slope ~ 0.6} Lmin=2 # Intialization part units lj dimension 3 newton on boundary p p fs atom_style atomic # Intial positions of the atoms read_data block_rough_0.6D_H0.8 orthogonal box = (0 0 0) to (189.228 189.228 218.439) 4 by 2 by 4 processor grid 8220759 atoms # Parameters for non-bonded LJ interactions pair_style hybrid lj/smooth 1.35 1.8 lj/cut 1.122462048309373 pair_coeff 1 1 lj/smooth 1.0 1.0 pair_coeff 1 2 lj/smooth 1.0 1.0 pair_coeff 1 3 lj/cut 1.0 1.0 pair_coeff 2 2 lj/smooth 1.0 1.0 pair_coeff 2 3 lj/smooth 1.0 1.0 pair_coeff 3 3 lj/smooth 1.0 1.0 pair_coeff 3 4 lj/smooth 1.0 1.0 pair_coeff 4 4 lj/smooth 1.0 1.0 pair_modify shift yes # forces are discontinuous at the cut-off neighbor 0.3 bin neigh_modify delay 0 every 1 check yes neigh_modify exclude type 2 2 neigh_modify exclude type 3 3 neigh_modify exclude type 3 4 neigh_modify exclude type 4 4 # group atoms group substrate type 1 6796800 atoms in group substrate group roughblock type 3 4 1279959 atoms in group roughblock group immobile type 2 144000 atoms in group immobile group rlayer type 3 65536 atoms in group rlayer # region region up block 0.0 189.228 0.0 189.228 188.833775 189.622225 units box group top region up 28800 atoms in group top group inside subtract substrate top 6768000 atoms in group inside # fix the bottom of the substrate fix 0 immobile setforce 0.0 0.0 0.0 compute 1 inside coord/atom 1.34604184 # Restart restart 888888 restart.rough.poly.min thermo 1000 dump 1 rlayer custom 888888 dump.rb id x y z # This is to plot F vs. DeltaX dump 2 inside custom 888888 dump.inside id type xs ys zs c_1 dump 3 top custom 888888 dump.top id x y z dump 4 all atom 888888 dump.atom min_style cg min_modify line quadratic minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 163.721 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -4.0441714 0 -4.0441714 0.0012522208 7821700.2 22 0 -4.0441972 0 -4.0441972 -0.00010608555 7821700.2 Loop time of 69.9928 on 32 procs for 22 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04417140488 -4.04419722462 -4.04419722501 Force two-norm initial, final = 421.031 0.849259 Force max component initial, final = 0.773172 0.00296383 Final line search alpha, max atom move = 1 0.00296383 Iterations, force evaluations = 22 91 Pair time (%) = 14.4871 (20.698) Neigh time (%) = 0.508202 (0.726077) Comm time (%) = 7.33488 (10.4795) Outpt time (%) = 0 (0) Other time (%) = 47.6626 (68.0964) Nlocal: 256899 ave 334686 max 224794 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56288 max 36707 min Histogram: 2 5 6 1 2 0 0 0 0 16 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.40432e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.88785e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465604 Ave neighs/atom = 34.725 Neighbor list builds = 1 Dangerous builds = 0 displace_atoms roughblock move 0.0 0.0 -0.1 units box fix 1 roughblock setforce 0.0 0.0 0.0 minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -4.0441972 0 -4.0441972 -0.00010546785 7818119.4 29 0 -4.0441972 0 -4.0441972 -0.0001088898 7818119.4 Loop time of 53.2765 on 32 procs for 7 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419715707 -4.04419720134 -4.04419720164 Force two-norm initial, final = 15.3239 0.716196 Force max component initial, final = 15.3003 0.153038 Final line search alpha, max atom move = 0.506782 0.077557 Iterations, force evaluations = 7 21 Pair time (%) = 3.62407 (6.80237) Neigh time (%) = 1.57372 (2.95387) Comm time (%) = 1.91541 (3.59523) Outpt time (%) = 0 (0) Other time (%) = 46.1633 (86.6485) Nlocal: 256899 ave 334746 max 224615 min Histogram: 1 0 25 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56288 max 36886 min Histogram: 2 8 3 1 2 0 0 0 0 16 Neighs: 4.4604e+06 ave 5.2362e+06 max 2.40058e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.88033e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465612 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 label loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4.044197 0 -4.044197 -0.0001075218 7814538.7 42 0 -4.0441971 0 -4.0441971 -0.00011550079 7814538.7 Loop time of 50.2595 on 32 procs for 13 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419699019 -4.04419711973 -4.04419712009 Force two-norm initial, final = 34.8837 0.749857 Force max component initial, final = 34.8767 0.347441 Final line search alpha, max atom move = 0.213121 0.074047 Iterations, force evaluations = 13 39 Pair time (%) = 6.55917 (13.0506) Neigh time (%) = 1.55907 (3.10205) Comm time (%) = 2.55208 (5.0778) Outpt time (%) = 0 (0) Other time (%) = 39.5892 (78.7696) Nlocal: 256899 ave 334716 max 224704 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 49725.3 ave 56288 max 40048 min Histogram: 9 1 1 1 1 3 0 0 0 16 Neighs: 4.4604e+06 ave 5.2362e+06 max 2.40246e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.88407e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465612 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -4.0441967 0 -4.0441967 -0.00011330127 7810958 58 0 -4.044197 0 -4.044197 -0.00012136943 7810958 Loop time of 59.4506 on 32 procs for 16 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419674032 -4.04419696383 -4.04419696413 Force two-norm initial, final = 57.5904 0.981967 Force max component initial, final = 57.5866 0.517707 Final line search alpha, max atom move = 0.259857 0.13453 Iterations, force evaluations = 16 54 Pair time (%) = 9.08394 (15.2798) Neigh time (%) = 3.11222 (5.23497) Comm time (%) = 5.37809 (9.04632) Outpt time (%) = 0 (0) Other time (%) = 41.8764 (70.4389) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56288 max 40048 min Histogram: 9 1 1 2 0 2 1 8 0 8 Neighs: 4.4604e+06 ave 5.2362e+06 max 2.4156e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465620 Ave neighs/atom = 34.725 Neighbor list builds = 6 Dangerous builds = 4 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4.0441964 0 -4.0441964 -0.00011828541 7807377.3 78 0 -4.0441967 0 -4.0441967 -0.0001286049 7807377.3 Loop time of 63.0185 on 32 procs for 20 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419640067 -4.04419673294 -4.04419673329 Force two-norm initial, final = 81.3384 0.866181 Force max component initial, final = 81.3341 0.322554 Final line search alpha, max atom move = 0.269705 0.0869946 Iterations, force evaluations = 20 63 Pair time (%) = 10.5755 (16.7816) Neigh time (%) = 3.12312 (4.95587) Comm time (%) = 5.99091 (9.50658) Outpt time (%) = 0 (0) Other time (%) = 43.329 (68.756) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56288 max 40048 min Histogram: 9 1 1 2 0 2 1 8 0 8 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.4156e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465620 Ave neighs/atom = 34.725 Neighbor list builds = 6 Dangerous builds = 0 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4.044196 0 -4.044196 -0.00012461988 7803796.5 91 0 -4.0441964 0 -4.0441964 -0.00012857455 7803796.5 Loop time of 58.0371 on 32 procs for 13 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441959795 -4.04419643232 -4.04419643269 Force two-norm initial, final = 107.793 1.89063 Force max component initial, final = 107.79 1.29396 Final line search alpha, max atom move = 0.156319 0.202271 Iterations, force evaluations = 13 42 Pair time (%) = 7.15281 (12.3245) Neigh time (%) = 3.66852 (6.32099) Comm time (%) = 4.81562 (8.29748) Outpt time (%) = 0 (0) Other time (%) = 42.4001 (73.057) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 47694.1 ave 52225 max 40048 min Histogram: 9 0 1 1 1 1 1 1 1 16 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.4354e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465628 Ave neighs/atom = 34.725 Neighbor list builds = 7 Dangerous builds = 0 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -4.0441956 0 -4.0441956 -0.00012403709 7800215.8 110 0 -4.0441961 0 -4.0441961 -0.00012980312 7800215.8 Loop time of 65.2883 on 32 procs for 19 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441955581 -4.04419608484 -4.04419608504 Force two-norm initial, final = 122.609 1.08724 Force max component initial, final = 122.601 0.384403 Final line search alpha, max atom move = 0.605056 0.232586 Iterations, force evaluations = 19 60 Pair time (%) = 10.1073 (15.481) Neigh time (%) = 5.82452 (8.92123) Comm time (%) = 6.83314 (10.4661) Outpt time (%) = 0 (0) Other time (%) = 42.5234 (65.1317) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 47694.1 ave 52225 max 40048 min Histogram: 9 0 1 1 1 1 1 1 1 16 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.4354e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465650 Ave neighs/atom = 34.725 Neighbor list builds = 11 Dangerous builds = 0 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -4.0441951 0 -4.0441951 -0.00012458592 7796635.1 118 0 -4.0441957 0 -4.0441957 -0.00012775943 7796635.1 Loop time of 54.0412 on 32 procs for 8 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419506161 -4.04419567947 -4.04419567983 Force two-norm initial, final = 144.349 1.40566 Force max component initial, final = 144.345 0.28927 Final line search alpha, max atom move = 0.148612 0.0429892 Iterations, force evaluations = 8 27 Pair time (%) = 4.64556 (8.59634) Neigh time (%) = 2.14683 (3.97258) Comm time (%) = 4.77037 (8.82727) Outpt time (%) = 0 (0) Other time (%) = 42.4784 (78.6038) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 47694.1 ave 52225 max 40048 min Histogram: 9 0 1 1 1 1 1 1 1 16 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.4354e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465664 Ave neighs/atom = 34.725 Neighbor list builds = 4 Dangerous builds = 0 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -4.0441945 0 -4.0441945 -0.0001219093 7793054.4 136 0 -4.0441953 0 -4.0441953 -0.00013144409 7793054.4 Loop time of 59.7608 on 32 procs for 18 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441945252 -4.04419525407 -4.04419525447 Force two-norm initial, final = 163.795 2.23242 Force max component initial, final = 163.789 1.41199 Final line search alpha, max atom move = 0.100906 0.142478 Iterations, force evaluations = 18 60 Pair time (%) = 9.91859 (16.5972) Neigh time (%) = 2.0588 (3.44508) Comm time (%) = 4.3158 (7.2218) Outpt time (%) = 0 (0) Other time (%) = 43.4676 (72.736) Nlocal: 256899 ave 334506 max 225331 min Histogram: 1 1 24 2 0 0 2 1 0 1 Nghost: 47694.1 ave 52225 max 40048 min Histogram: 9 0 1 1 1 1 1 1 1 16 Neighs: 4.4604e+06 ave 5.2164e+06 max 2.4354e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 FullNghs: 8.9208e+06 ave 1.04328e+07 max 4.9104e+06 min Histogram: 8 0 0 0 0 0 0 0 0 24 Total # of neighbors = 285465712 Ave neighs/atom = 34.725 Neighbor list builds = 4 Dangerous builds = 0 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -4.0441941 0 -4.0441941 -0.00012483543 7789473.7 214 0 -4.0441967 0 -4.0441967 -0.00019666661 7789473.7 Loop time of 125.717 on 32 procs for 78 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419406865 -4.04419670413 -4.04419670452 Force two-norm initial, final = 166.72 0.842811 Force max component initial, final = 166.529 0.128288 Final line search alpha, max atom move = 1 0.128288 Iterations, force evaluations = 78 240 Pair time (%) = 39.2173 (31.195) Neigh time (%) = 9.75759 (7.76155) Comm time (%) = 18.1406 (14.4297) Outpt time (%) = 0 (0) Other time (%) = 58.6014 (46.6138) Nlocal: 256899 ave 337784 max 228931 min Histogram: 1 25 0 2 0 0 2 1 0 1 Nghost: 47694.1 ave 52225 max 36632 min Histogram: 1 1 2 1 7 3 1 0 0 16 Neighs: 4.4604e+06 ave 5.2362e+06 max 2.48499e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.9208e+06 ave 1.04328e+07 max 5.04867e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465718 Ave neighs/atom = 34.725 Neighbor list builds = 19 Dangerous builds = 3 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.179 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -4.0441959 0 -4.0441959 -0.00019163197 7785892.9 238 0 -4.0441964 0 -4.0441964 -0.00018951093 7785892.9 Loop time of 63.4714 on 32 procs for 24 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419593975 -4.04419641937 -4.04419641973 Force two-norm initial, final = 72.7191 0.874791 Force max component initial, final = 42.2753 0.270985 Final line search alpha, max atom move = 0.564691 0.153023 Iterations, force evaluations = 24 72 Pair time (%) = 11.9521 (18.8307) Neigh time (%) = 1.5423 (2.42991) Comm time (%) = 5.7049 (8.98815) Outpt time (%) = 0 (0) Other time (%) = 44.2721 (69.7512) Nlocal: 256899 ave 337253 max 229258 min Histogram: 1 25 0 2 0 0 2 1 0 1 Nghost: 47694.1 ave 53831 max 36305 min Histogram: 1 2 0 2 9 1 1 0 3 13 Neighs: 4.4604e+06 ave 5.24125e+06 max 2.46995e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.9208e+06 ave 1.04823e+07 max 5.01889e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465728 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -4.0441952 0 -4.0441952 -0.00018217078 7782312.2 275 0 -4.044196 0 -4.044196 -0.00017288874 7782312.2 Loop time of 75.9257 on 32 procs for 37 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419520101 -4.04419595149 -4.04419595183 Force two-norm initial, final = 108.092 0.972101 Force max component initial, final = 63.4494 0.351232 Final line search alpha, max atom move = 0.601649 0.211318 Iterations, force evaluations = 37 117 Pair time (%) = 19.6156 (25.8353) Neigh time (%) = 1.57273 (2.07141) Comm time (%) = 8.13508 (10.7145) Outpt time (%) = 0 (0) Other time (%) = 46.6022 (61.3788) Nlocal: 256899 ave 336748 max 229282 min Histogram: 1 25 0 2 0 0 2 0 1 1 Nghost: 47694.1 ave 55323 max 36281 min Histogram: 1 2 0 3 8 2 0 3 12 1 Neighs: 4.4604e+06 ave 5.26193e+06 max 2.46004e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.9208e+06 ave 1.05234e+07 max 4.99887e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465738 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -4.0441942 0 -4.0441942 -0.00016264075 7778731.5 320 0 -4.0441953 0 -4.0441953 -0.00014950091 7778731.5 Loop time of 82.8667 on 32 procs for 45 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419422235 -4.04419529158 -4.04419529193 Force two-norm initial, final = 147.043 1.01105 Force max component initial, final = 86.2045 0.272829 Final line search alpha, max atom move = 0.530922 0.144851 Iterations, force evaluations = 45 141 Pair time (%) = 23.5314 (28.3967) Neigh time (%) = 1.56767 (1.89179) Comm time (%) = 8.95997 (10.8125) Outpt time (%) = 0 (0) Other time (%) = 48.8077 (58.899) Nlocal: 256899 ave 336992 max 229021 min Histogram: 1 23 2 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56082 max 40605 min Histogram: 1 3 7 1 1 2 2 13 1 1 Neighs: 4.4604e+06 ave 5.25048e+06 max 2.475e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.9208e+06 ave 1.05407e+07 max 4.99014e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465750 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.297 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -4.044193 0 -4.044193 -0.00013575849 7775150.8 342 0 -4.0441944 0 -4.0441944 -0.00013615844 7775150.8 Loop time of 67.9253 on 32 procs for 22 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419297779 -4.0441943951 -4.0441943955 Force two-norm initial, final = 184.473 0.956717 Force max component initial, final = 106.766 0.271371 Final line search alpha, max atom move = 0.286963 0.0778736 Iterations, force evaluations = 22 72 Pair time (%) = 12.1134 (17.8334) Neigh time (%) = 2.60139 (3.82979) Comm time (%) = 6.12489 (9.0171) Outpt time (%) = 0 (0) Other time (%) = 47.0856 (69.3197) Nlocal: 256899 ave 337035 max 229000 min Histogram: 1 23 2 2 0 0 2 1 0 1 Nghost: 48709.8 ave 56160 max 40626 min Histogram: 1 3 7 1 1 2 4 11 1 1 Neighs: 4.4604e+06 ave 5.25132e+06 max 2.47385e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.05422e+07 max 4.98797e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465778 Ave neighs/atom = 34.725 Neighbor list builds = 5 Dangerous builds = 2 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.299 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342 0 -4.0441915 0 -4.0441915 -0.00011894379 7771570 384 0 -4.0441933 0 -4.0441933 -0.00010857505 7771570 Loop time of 82.0436 on 32 procs for 42 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419145106 -4.04419330119 -4.04419330137 Force two-norm initial, final = 221.646 0.802671 Force max component initial, final = 127.018 0.236178 Final line search alpha, max atom move = 0.41885 0.0989232 Iterations, force evaluations = 42 129 Pair time (%) = 21.5771 (26.2995) Neigh time (%) = 2.61246 (3.18423) Comm time (%) = 8.90605 (10.8553) Outpt time (%) = 0 (0) Other time (%) = 48.948 (59.661) Nlocal: 256899 ave 337094 max 228945 min Histogram: 1 23 2 2 0 0 2 1 0 1 Nghost: 49725.3 ave 60492 max 40681 min Histogram: 2 9 1 2 1 9 1 5 1 1 Neighs: 4.4604e+06 ave 5.25345e+06 max 2.47175e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.05466e+07 max 4.98374e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465820 Ave neighs/atom = 34.725 Neighbor list builds = 5 Dangerous builds = 2 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.304 Mbytes Step Temp E_pair E_mol TotEng Press Volume 384 0 -4.04419 0 -4.04419 -8.9387746e-05 7767989.3 453 0 -4.0441921 0 -4.0441921 -5.9571567e-05 7767989.3 Loop time of 109.533 on 32 procs for 69 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04418999541 -4.04419207612 -4.04419207644 Force two-norm initial, final = 240.39 1.24363 Force max component initial, final = 141.284 0.402722 Final line search alpha, max atom move = 0.379865 0.15298 Iterations, force evaluations = 69 213 Pair time (%) = 35.5507 (32.4567) Neigh time (%) = 4.80598 (4.38771) Comm time (%) = 14.1248 (12.8955) Outpt time (%) = 0 (0) Other time (%) = 55.0513 (50.2601) Nlocal: 256899 ave 337003 max 228783 min Histogram: 1 23 2 2 0 0 2 1 0 1 Nghost: 49725.3 ave 61188 max 40843 min Histogram: 2 9 1 2 1 9 3 3 1 1 Neighs: 4.4604e+06 ave 5.25821e+06 max 2.47214e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.05562e+07 max 4.98441e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465866 Ave neighs/atom = 34.725 Neighbor list builds = 9 Dangerous builds = 4 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -4.0441884 0 -4.0441884 -3.8100848e-05 7764408.6 588 0 -4.0441933 0 -4.0441933 1.4571837e-05 7764408.6 Loop time of 215.657 on 32 procs for 135 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441884413 -4.04419328157 -4.04419328191 Force two-norm initial, final = 252.371 1.04968 Force max component initial, final = 152.026 0.166485 Final line search alpha, max atom move = 0.342334 0.0569935 Iterations, force evaluations = 135 408 Pair time (%) = 68.8013 (31.9032) Neigh time (%) = 29.9754 (13.8996) Comm time (%) = 42.1773 (19.5576) Outpt time (%) = 0 (0) Other time (%) = 74.7026 (34.6396) Nlocal: 256899 ave 337048 max 228230 min Histogram: 1 21 4 2 0 0 2 1 0 1 Nghost: 48709.8 ave 57545 max 40885 min Histogram: 2 5 4 3 1 3 9 3 1 1 Neighs: 4.46041e+06 ave 5.32056e+06 max 2.45311e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.06413e+07 max 4.98488e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465944 Ave neighs/atom = 34.725 Neighbor list builds = 57 Dangerous builds = 28 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 588 0 -4.0441908 0 -4.0441908 3.3826279e-05 7760827.9 630 0 -4.0441923 0 -4.0441923 4.5228939e-05 7760827.9 Loop time of 80.5147 on 32 procs for 42 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04419079921 -4.04419229837 -4.04419229872 Force two-norm initial, final = 127.515 1.2747 Force max component initial, final = 71.7029 0.387979 Final line search alpha, max atom move = 0.151924 0.0589435 Iterations, force evaluations = 42 126 Pair time (%) = 21.2722 (26.4202) Neigh time (%) = 1.57768 (1.95949) Comm time (%) = 8.69859 (10.8037) Outpt time (%) = 0 (0) Other time (%) = 48.9663 (60.8166) Nlocal: 256899 ave 337090 max 228183 min Histogram: 1 20 5 2 0 0 2 1 0 1 Nghost: 48709.8 ave 57336 max 40764 min Histogram: 2 4 5 2 2 3 8 4 1 1 Neighs: 4.46041e+06 ave 5.33184e+06 max 2.45237e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.06638e+07 max 4.98345e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285465996 Ave neighs/atom = 34.725 Neighbor list builds = 3 Dangerous builds = 1 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 630 0 -4.0441885 0 -4.0441885 7.2051962e-05 7757247.1 666 0 -4.0441908 0 -4.0441908 8.2630034e-05 7757247.1 Loop time of 76.4514 on 32 procs for 36 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04418854725 -4.04419082502 -4.04419082536 Force two-norm initial, final = 168.363 1.20959 Force max component initial, final = 82.6085 0.208209 Final line search alpha, max atom move = 0.257786 0.0536734 Iterations, force evaluations = 36 111 Pair time (%) = 18.7447 (24.5184) Neigh time (%) = 2.62857 (3.43822) Comm time (%) = 7.81284 (10.2194) Outpt time (%) = 0 (0) Other time (%) = 47.2653 (61.824) Nlocal: 256899 ave 337102 max 228154 min Histogram: 1 20 5 2 0 0 2 1 0 1 Nghost: 48709.8 ave 57247 max 40686 min Histogram: 2 4 5 2 2 3 6 5 2 1 Neighs: 4.46041e+06 ave 5.33952e+06 max 2.45218e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.0679e+07 max 4.98321e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285466036 Ave neighs/atom = 34.725 Neighbor list builds = 5 Dangerous builds = 2 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 666 0 -4.0441857 0 -4.0441857 0.00011680467 7753666.4 710 0 -4.0441888 0 -4.0441888 0.00013222282 7753666.4 Loop time of 82.6109 on 32 procs for 44 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04418569136 -4.04418882556 -4.04418882587 Force two-norm initial, final = 213.533 2.99447 Force max component initial, final = 93.4872 1.35096 Final line search alpha, max atom move = 0.0539729 0.0729151 Iterations, force evaluations = 44 135 Pair time (%) = 22.224 (26.902) Neigh time (%) = 2.56724 (3.10763) Comm time (%) = 9.38912 (11.3655) Outpt time (%) = 0 (0) Other time (%) = 48.4306 (58.6249) Nlocal: 256899 ave 340655 max 231686 min Histogram: 3 22 1 2 0 0 2 1 0 1 Nghost: 48709.8 ave 60695 max 36897 min Histogram: 2 1 6 5 2 1 8 3 2 2 Neighs: 4.46041e+06 ave 5.26747e+06 max 2.52613e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92081e+06 ave 1.05351e+07 max 5.13122e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285466068 Ave neighs/atom = 34.725 Neighbor list builds = 5 Dangerous builds = 2 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 710 0 -4.0441823 0 -4.0441823 0.00017373552 7750085.7 766 0 -4.0441864 0 -4.0441864 0.000222109 7750085.7 Loop time of 93.2988 on 32 procs for 56 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04418229911 -4.04418637228 -4.04418637257 Force two-norm initial, final = 260.321 1.25371 Force max component initial, final = 102.573 0.256552 Final line search alpha, max atom move = 0.453571 0.116364 Iterations, force evaluations = 56 171 Pair time (%) = 28.0996 (30.1178) Neigh time (%) = 2.56774 (2.75217) Comm time (%) = 11.0387 (11.8316) Outpt time (%) = 0 (0) Other time (%) = 51.5928 (55.2984) Nlocal: 256899 ave 340654 max 231530 min Histogram: 3 22 1 2 0 0 2 1 0 1 Nghost: 48709.8 ave 60511 max 36542 min Histogram: 2 1 2 9 2 1 7 4 2 2 Neighs: 4.46041e+06 ave 5.26994e+06 max 2.52611e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92082e+06 ave 1.05401e+07 max 5.13117e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285466122 Ave neighs/atom = 34.725 Neighbor list builds = 5 Dangerous builds = 2 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 766 0 -4.0441786 0 -4.0441786 0.00026994677 7746505 821 0 -4.0441834 0 -4.0441834 0.00029645456 7746505 Loop time of 107.097 on 32 procs for 55 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04417864665 -4.04418340226 -4.04418340247 Force two-norm initial, final = 297.357 1.27123 Force max component initial, final = 110.501 0.302 Final line search alpha, max atom move = 0.156709 0.047326 Iterations, force evaluations = 55 165 Pair time (%) = 27.1117 (25.3151) Neigh time (%) = 7.71306 (7.20196) Comm time (%) = 13.2586 (12.3801) Outpt time (%) = 0 (0) Other time (%) = 59.0133 (55.1029) Nlocal: 256899 ave 340638 max 231457 min Histogram: 3 22 1 2 0 0 2 1 0 1 Nghost: 48709.8 ave 60338 max 36462 min Histogram: 2 1 1 10 2 2 6 4 2 2 Neighs: 4.46041e+06 ave 5.26994e+06 max 2.52671e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92082e+06 ave 1.05401e+07 max 5.13255e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285466264 Ave neighs/atom = 34.725 Neighbor list builds = 15 Dangerous builds = 7 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 821 0 -4.0441746 0 -4.0441746 0.00035019888 7742924.2 951 0 -4.0441819 0 -4.0441819 0.00055755005 7742924.2 Loop time of 202.602 on 32 procs for 130 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441745885 -4.04418190865 -4.04418190898 Force two-norm initial, final = 331.288 0.852959 Force max component initial, final = 125.381 0.193989 Final line search alpha, max atom move = 0.432814 0.0839612 Iterations, force evaluations = 130 390 Pair time (%) = 65.4879 (32.3235) Neigh time (%) = 25.0183 (12.3485) Comm time (%) = 38.8716 (19.1862) Outpt time (%) = 0 (0) Other time (%) = 73.2238 (36.1418) Nlocal: 256899 ave 339753 max 231584 min Histogram: 3 22 1 2 0 0 2 1 0 1 Nghost: 48709.8 ave 60980 max 36415 min Histogram: 2 1 3 8 1 3 6 4 2 2 Neighs: 4.46041e+06 ave 5.28172e+06 max 2.54519e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92083e+06 ave 1.05632e+07 max 5.13079e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285466442 Ave neighs/atom = 34.7251 Neighbor list builds = 47 Dangerous builds = 23 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 951 0 -4.0441731 0 -4.0441731 0.00061208792 7739343.5 1000 0 -4.0441795 0 -4.0441795 0.00061836244 7739343.5 1131 0 -4.0441796 0 -4.0441796 0.00092599965 7739343.5 Loop time of 249.338 on 32 procs for 180 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441730679 -4.04417961809 -4.04417961836 Force two-norm initial, final = 334.232 0.935643 Force max component initial, final = 129.409 0.169527 Final line search alpha, max atom move = 0.787511 0.133505 Iterations, force evaluations = 180 540 Pair time (%) = 89.9647 (36.0814) Neigh time (%) = 30.8507 (12.373) Comm time (%) = 43.397 (17.4049) Outpt time (%) = 0.0112573 (0.00451489) Other time (%) = 85.1143 (34.1361) Nlocal: 256899 ave 340351 max 232315 min Histogram: 5 20 1 2 0 0 2 1 0 1 Nghost: 49725.3 ave 61911 max 40477 min Histogram: 2 8 1 4 2 5 5 1 3 1 Neighs: 4.46042e+06 ave 5.32082e+06 max 2.53753e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 FullNghs: 8.92084e+06 ave 1.06412e+07 max 5.1552e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 Total # of neighbors = 285466800 Ave neighs/atom = 34.7251 Neighbor list builds = 59 Dangerous builds = 29 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1131 0 -4.0441704 0 -4.0441704 0.00098559518 7735762.8 1277 0 -4.0441776 0 -4.0441776 0.001012491 7735762.8 Loop time of 218.192 on 32 procs for 146 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04417043936 -4.04417761843 -4.04417761883 Force two-norm initial, final = 345.161 1.49495 Force max component initial, final = 143.588 0.285339 Final line search alpha, max atom move = 0.189867 0.0541764 Iterations, force evaluations = 146 438 Pair time (%) = 73.0904 (33.4981) Neigh time (%) = 29.7634 (13.6409) Comm time (%) = 37.6892 (17.2734) Outpt time (%) = 0 (0) Other time (%) = 77.6494 (35.5876) Nlocal: 256899 ave 340478 max 232191 min Histogram: 5 20 1 2 0 0 2 1 0 1 Nghost: 49725.3 ave 61911 max 40482 min Histogram: 2 8 2 3 4 3 6 0 3 1 Neighs: 4.46042e+06 ave 5.331e+06 max 2.54027e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 FullNghs: 8.92084e+06 ave 1.06616e+07 max 5.16071e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 Total # of neighbors = 285467036 Ave neighs/atom = 34.7251 Neighbor list builds = 57 Dangerous builds = 28 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1277 0 -4.0441665 0 -4.0441665 0.0010976213 7732182.1 1352 0 -4.044174 0 -4.044174 0.001176782 7732182.1 Loop time of 128.248 on 32 procs for 75 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04416648365 -4.04417397851 -4.0441739787 Force two-norm initial, final = 300.905 0.821961 Force max component initial, final = 112.51 0.10927 Final line search alpha, max atom move = 0.522695 0.0571149 Iterations, force evaluations = 75 225 Pair time (%) = 39.8637 (31.0832) Neigh time (%) = 3.64716 (2.84382) Comm time (%) = 25.812 (20.1266) Outpt time (%) = 0 (0) Other time (%) = 58.9256 (45.9464) Nlocal: 256899 ave 340369 max 232166 min Histogram: 4 20 2 2 0 0 2 1 0 1 Nghost: 49725.3 ave 58729 max 40502 min Histogram: 2 5 4 2 2 5 1 5 1 5 Neighs: 4.46042e+06 ave 5.3475e+06 max 2.53791e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92085e+06 ave 1.0695e+07 max 5.1562e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285467142 Ave neighs/atom = 34.7252 Neighbor list builds = 7 Dangerous builds = 3 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1352 0 -4.0441588 0 -4.0441588 0.0012871709 7728601.4 1544 0 -4.0441703 0 -4.0441703 0.0018471002 7728601.4 Loop time of 253.948 on 32 procs for 192 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441588197 -4.04417025351 -4.04417025375 Force two-norm initial, final = 350.832 1.00555 Force max component initial, final = 111.964 0.207607 Final line search alpha, max atom move = 0.726601 0.150848 Iterations, force evaluations = 192 576 Pair time (%) = 96.4312 (37.9728) Neigh time (%) = 23.6272 (9.30395) Comm time (%) = 44.714 (17.6076) Outpt time (%) = 0 (0) Other time (%) = 89.1754 (35.1156) Nlocal: 256899 ave 340103 max 232310 min Histogram: 6 18 2 2 0 0 2 1 0 1 Nghost: 48811.8 ave 59123 max 39876 min Histogram: 3 3 4 6 2 5 1 3 1 4 Neighs: 4.46043e+06 ave 5.34763e+06 max 2.5325e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92085e+06 ave 1.0695e+07 max 5.14508e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285467232 Ave neighs/atom = 34.7252 Neighbor list builds = 45 Dangerous builds = 22 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1544 0 -4.0441521 0 -4.0441521 0.0019759037 7725020.6 1779 0 -4.0441645 0 -4.0441645 0.0027406946 7725020.6 Loop time of 314.374 on 32 procs for 235 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04415213963 -4.0441644892 -4.04416448943 Force two-norm initial, final = 388.769 0.947359 Force max component initial, final = 114.907 0.163894 Final line search alpha, max atom move = 0.598666 0.0981178 Iterations, force evaluations = 235 705 Pair time (%) = 118.899 (37.8209) Neigh time (%) = 36.376 (11.571) Comm time (%) = 57.7408 (18.367) Outpt time (%) = 0 (0) Other time (%) = 101.358 (32.2412) Nlocal: 256899 ave 340362 max 232255 min Histogram: 6 18 2 2 0 0 2 1 0 1 Nghost: 48709.5 ave 59650 max 38985 min Histogram: 1 5 1 8 3 5 1 4 0 4 Neighs: 4.46043e+06 ave 5.34763e+06 max 2.53766e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 FullNghs: 8.92085e+06 ave 1.0695e+07 max 5.15564e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285467262 Ave neighs/atom = 34.7252 Neighbor list builds = 69 Dangerous builds = 34 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1779 0 -4.0441432 0 -4.0441432 0.0028880122 7721439.9 1960 0 -4.0441573 0 -4.0441573 0.0032572141 7721439.9 Loop time of 242.953 on 32 procs for 181 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04414324722 -4.04415733571 -4.04415733608 Force two-norm initial, final = 432.718 1.13049 Force max component initial, final = 118.816 0.292641 Final line search alpha, max atom move = 0.429628 0.125727 Iterations, force evaluations = 181 543 Pair time (%) = 92.9991 (38.2786) Neigh time (%) = 13.2058 (5.43552) Comm time (%) = 49.1576 (20.2334) Outpt time (%) = 0 (0) Other time (%) = 87.5908 (36.0525) Nlocal: 256899 ave 340340 max 232305 min Histogram: 6 18 2 2 0 0 2 0 1 1 Nghost: 48709.5 ave 59824 max 38853 min Histogram: 1 5 1 8 3 5 1 4 0 4 Neighs: 4.46043e+06 ave 5.34763e+06 max 2.5372e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 FullNghs: 8.92086e+06 ave 1.0695e+07 max 5.15479e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285467380 Ave neighs/atom = 34.7252 Neighbor list builds = 25 Dangerous builds = 12 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1960 0 -4.0441323 0 -4.0441323 0.0034263875 7717859.2 2000 0 -4.0441483 0 -4.0441483 0.0034613218 7717859.2 2188 0 -4.0441514 0 -4.0441514 0.0040944956 7717859.2 Loop time of 319.366 on 32 procs for 228 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04413232666 -4.0441513587 -4.04415135906 Force two-norm initial, final = 485.931 1.09954 Force max component initial, final = 121.32 0.323985 Final line search alpha, max atom move = 0.529613 0.171587 Iterations, force evaluations = 228 684 Pair time (%) = 115.426 (36.1422) Neigh time (%) = 44.78 (14.0215) Comm time (%) = 60.6786 (18.9997) Outpt time (%) = 0.0115416 (0.00361391) Other time (%) = 98.4702 (30.833) Nlocal: 256899 ave 340309 max 232399 min Histogram: 6 18 2 2 0 0 2 0 1 1 Nghost: 48709.5 ave 60101 max 38659 min Histogram: 1 4 3 7 3 5 1 4 2 2 Neighs: 4.46043e+06 ave 5.34763e+06 max 2.53662e+06 min Histogram: 8 0 0 0 0 0 0 0 9 15 FullNghs: 8.92086e+06 ave 1.0695e+07 max 5.1536e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285467536 Ave neighs/atom = 34.7252 Neighbor list builds = 85 Dangerous builds = 42 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2188 0 -4.0441236 0 -4.0441236 0.0042821274 7714278.5 2244 0 -4.0441411 0 -4.0441411 0.0043041769 7714278.5 Loop time of 95.495 on 32 procs for 56 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04412357725 -4.0441411407 -4.04414114109 Force two-norm initial, final = 511.823 1.61466 Force max component initial, final = 100.843 0.189004 Final line search alpha, max atom move = 0.321756 0.0608133 Iterations, force evaluations = 56 168 Pair time (%) = 27.7763 (29.0866) Neigh time (%) = 3.59453 (3.76411) Comm time (%) = 12.2688 (12.8475) Outpt time (%) = 0 (0) Other time (%) = 51.8555 (54.3017) Nlocal: 256899 ave 342752 max 236022 min Histogram: 13 12 1 2 0 0 2 0 1 1 Nghost: 48709.8 ave 60865 max 34592 min Histogram: 1 5 4 3 2 3 0 6 6 2 Neighs: 4.46044e+06 ave 5.26993e+06 max 2.60178e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92087e+06 ave 1.05401e+07 max 5.2566e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285467974 Ave neighs/atom = 34.7253 Neighbor list builds = 7 Dangerous builds = 3 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.657 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2244 0 -4.0441091 0 -4.0441091 0.0045157883 7710697.7 2499 0 -4.0441443 0 -4.0441443 0.0050084607 7710697.7 Loop time of 399.599 on 32 procs for 255 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04410912214 -4.04414430108 -4.04414430148 Force two-norm initial, final = 568.748 1.32262 Force max component initial, final = 107.171 0.458594 Final line search alpha, max atom move = 0.285191 0.130787 Iterations, force evaluations = 255 765 Pair time (%) = 126.647 (31.6934) Neigh time (%) = 77.6785 (19.4391) Comm time (%) = 87.1707 (21.8145) Outpt time (%) = 0 (0) Other time (%) = 108.103 (27.0529) Nlocal: 256899 ave 343678 max 236069 min Histogram: 16 9 1 2 0 0 2 0 1 1 Nghost: 48709.7 ave 61911 max 34530 min Histogram: 1 5 5 3 1 3 0 6 6 2 Neighs: 4.46045e+06 ave 5.26993e+06 max 2.62718e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92089e+06 ave 1.05401e+07 max 5.29601e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285468546 Ave neighs/atom = 34.7253 Neighbor list builds = 151 Dangerous builds = 75 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2499 0 -4.0441124 0 -4.0441124 0.0052153703 7707117 2727 0 -4.0441355 0 -4.0441355 0.0060740879 7707117 Loop time of 361.691 on 32 procs for 228 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441124486 -4.04413548111 -4.04413548129 Force two-norm initial, final = 567.629 0.892552 Force max component initial, final = 113.991 0.0884282 Final line search alpha, max atom move = 0.430785 0.0380935 Iterations, force evaluations = 228 684 Pair time (%) = 114.666 (31.7028) Neigh time (%) = 71.2798 (19.7074) Comm time (%) = 72.3884 (20.0139) Outpt time (%) = 0 (0) Other time (%) = 103.356 (28.5759) Nlocal: 256899 ave 343640 max 236119 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 48709.7 ave 61911 max 34448 min Histogram: 1 5 4 3 2 3 0 6 6 2 Neighs: 4.46046e+06 ave 5.26997e+06 max 2.60741e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92091e+06 ave 1.05401e+07 max 5.29509e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285469202 Ave neighs/atom = 34.7254 Neighbor list builds = 136 Dangerous builds = 67 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2727 0 -4.044103 0 -4.044103 0.0062959814 7703536.3 2819 0 -4.0441237 0 -4.0441237 0.0064928322 7703536.3 Loop time of 151.442 on 32 procs for 92 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0441030216 -4.04412372709 -4.0441237274 Force two-norm initial, final = 568.09 1.26656 Force max component initial, final = 122.84 0.102837 Final line search alpha, max atom move = 0.27673 0.0284581 Iterations, force evaluations = 92 276 Pair time (%) = 48.155 (31.7976) Neigh time (%) = 11.5368 (7.61798) Comm time (%) = 28.509 (18.825) Outpt time (%) = 0 (0) Other time (%) = 63.2415 (41.7594) Nlocal: 256899 ave 343632 max 236118 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 49328.7 ave 61911 max 34425 min Histogram: 1 3 4 3 2 5 0 6 6 2 Neighs: 4.46047e+06 ave 5.26994e+06 max 2.6075e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92093e+06 ave 1.05401e+07 max 5.29534e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285469782 Ave neighs/atom = 34.7255 Neighbor list builds = 22 Dangerous builds = 10 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2819 0 -4.0440836 0 -4.0440836 0.0067719926 7699955.6 2943 0 -4.0441115 0 -4.0441115 0.007160006 7699955.6 Loop time of 186.878 on 32 procs for 124 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04408360214 -4.04411147062 -4.04411147087 Force two-norm initial, final = 629.841 1.27874 Force max component initial, final = 130.435 0.128431 Final line search alpha, max atom move = 0.332265 0.042673 Iterations, force evaluations = 124 372 Pair time (%) = 61.9721 (33.1617) Neigh time (%) = 21.3078 (11.402) Comm time (%) = 31.228 (16.7103) Outpt time (%) = 0 (0) Other time (%) = 72.3705 (38.726) Nlocal: 256899 ave 343582 max 236150 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 49725.5 ave 61911 max 34416 min Histogram: 1 3 4 2 3 4 1 6 6 2 Neighs: 4.46047e+06 ave 5.26993e+06 max 2.60679e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92094e+06 ave 1.05401e+07 max 5.29357e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285470054 Ave neighs/atom = 34.7255 Neighbor list builds = 41 Dangerous builds = 19 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2943 0 -4.0440646 0 -4.0440646 0.00748292 7696374.8 3000 0 -4.0440951 0 -4.0440951 0.0076374473 7696374.8 3053 0 -4.0440958 0 -4.0440958 0.0078862591 7696374.8 Loop time of 148.706 on 32 procs for 110 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04406458854 -4.04409576978 -4.04409577011 Force two-norm initial, final = 687.981 3.04589 Force max component initial, final = 137.987 0.686128 Final line search alpha, max atom move = 0.093739 0.0643169 Iterations, force evaluations = 110 330 Pair time (%) = 55.4493 (37.2879) Neigh time (%) = 6.28313 (4.22521) Comm time (%) = 20.8236 (14.0032) Outpt time (%) = 0.011475 (0.00771659) Other time (%) = 66.1384 (44.476) Nlocal: 256899 ave 343554 max 236197 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 48710 ave 61911 max 34417 min Histogram: 1 3 4 2 4 6 1 6 4 1 Neighs: 4.46047e+06 ave 5.26995e+06 max 2.60626e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92094e+06 ave 1.05401e+07 max 5.29257e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285470166 Ave neighs/atom = 34.7255 Neighbor list builds = 12 Dangerous builds = 5 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3053 0 -4.0440419 0 -4.0440419 0.008252825 7692794.1 3312 0 -4.0440828 0 -4.0440828 0.0096198625 7692794.1 Loop time of 389.057 on 32 procs for 259 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04404187914 -4.04408276286 -4.04408276322 Force two-norm initial, final = 746.834 1.4638 Force max component initial, final = 141.493 0.18063 Final line search alpha, max atom move = 0.153948 0.0278076 Iterations, force evaluations = 259 777 Pair time (%) = 131.175 (33.7161) Neigh time (%) = 67.7872 (17.4234) Comm time (%) = 82.2683 (21.1455) Outpt time (%) = 0 (0) Other time (%) = 107.827 (27.7149) Nlocal: 256899 ave 343569 max 236236 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 48710 ave 61911 max 34352 min Histogram: 1 3 4 2 4 5 2 6 4 1 Neighs: 4.46048e+06 ave 5.26998e+06 max 2.60679e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92096e+06 ave 1.05401e+07 max 5.29369e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285470822 Ave neighs/atom = 34.7256 Neighbor list builds = 128 Dangerous builds = 63 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3312 0 -4.044025 0 -4.044025 0.010019405 7689213.4 3527 0 -4.0440644 0 -4.0440644 0.01120578 7689213.4 Loop time of 271.163 on 32 procs for 215 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04402500661 -4.04406439794 -4.04406439814 Force two-norm initial, final = 754.494 2.73038 Force max component initial, final = 141.076 1.03879 Final line search alpha, max atom move = 0.0712208 0.0739837 Iterations, force evaluations = 215 645 Pair time (%) = 108.948 (40.1781) Neigh time (%) = 21.5967 (7.96447) Comm time (%) = 46.4898 (17.1446) Outpt time (%) = 0 (0) Other time (%) = 94.1281 (34.7128) Nlocal: 256899 ave 343605 max 236207 min Histogram: 18 7 1 2 0 0 2 0 1 1 Nghost: 47886.6 ave 61275 max 34339 min Histogram: 1 3 4 2 4 8 2 6 1 1 Neighs: 4.46049e+06 ave 5.27014e+06 max 2.6082e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92097e+06 ave 1.05401e+07 max 5.29543e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285471100 Ave neighs/atom = 34.7256 Neighbor list builds = 41 Dangerous builds = 19 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3527 0 -4.0440003 0 -4.0440003 0.011643271 7685632.7 3660 0 -4.0440429 0 -4.0440429 0.012140946 7685632.7 Loop time of 172.492 on 32 procs for 133 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04400034902 -4.04404289671 -4.04404289698 Force two-norm initial, final = 806.457 2.38828 Force max component initial, final = 145.008 0.546523 Final line search alpha, max atom move = 0.108403 0.059245 Iterations, force evaluations = 133 399 Pair time (%) = 67.5421 (39.1566) Neigh time (%) = 6.85924 (3.97655) Comm time (%) = 25.2377 (14.6312) Outpt time (%) = 0 (0) Other time (%) = 72.8533 (42.2357) Nlocal: 256899 ave 343603 max 236206 min Histogram: 19 6 1 2 0 0 2 0 1 1 Nghost: 47744 ave 59344 max 34333 min Histogram: 1 3 2 4 4 1 8 7 1 1 Neighs: 4.46049e+06 ave 5.27013e+06 max 2.60791e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92098e+06 ave 1.05401e+07 max 5.2956e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285471428 Ave neighs/atom = 34.7257 Neighbor list builds = 13 Dangerous builds = 6 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3660 0 -4.0439716 0 -4.0439716 0.012621599 7682051.9 4000 0 -4.0440213 0 -4.0440213 0.014836622 7682051.9 4055 0 -4.0440215 0 -4.0440215 0.015008997 7682051.9 Loop time of 444.998 on 32 procs for 395 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.043971646 -4.04402148866 -4.04402148906 Force two-norm initial, final = 864.615 1.83554 Force max component initial, final = 148.519 0.528285 Final line search alpha, max atom move = 0.373489 0.197309 Iterations, force evaluations = 395 1185 Pair time (%) = 201.527 (45.2871) Neigh time (%) = 17.0992 (3.84254) Comm time (%) = 83.754 (18.8212) Outpt time (%) = 0.0114916 (0.0025824) Other time (%) = 142.607 (32.0466) Nlocal: 256899 ave 343686 max 236188 min Histogram: 19 6 1 2 0 0 2 0 1 1 Nghost: 47703.5 ave 58137 max 34320 min Histogram: 1 3 0 5 4 2 8 1 6 2 Neighs: 4.46049e+06 ave 5.27014e+06 max 2.60959e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92099e+06 ave 1.05401e+07 max 5.29923e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285471668 Ave neighs/atom = 34.7257 Neighbor list builds = 32 Dangerous builds = 12 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4055 0 -4.0439458 0 -4.0439458 0.015518695 7678471.2 4215 0 -4.043996 0 -4.043996 0.016367263 7678471.2 Loop time of 216.123 on 32 procs for 160 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04394575074 -4.04399595512 -4.04399595544 Force two-norm initial, final = 900.807 1.39223 Force max component initial, final = 151.216 0.0796411 Final line search alpha, max atom move = 0.270849 0.0215707 Iterations, force evaluations = 160 480 Pair time (%) = 80.7376 (37.3572) Neigh time (%) = 20.4625 (9.46798) Comm time (%) = 35.4324 (16.3945) Outpt time (%) = 0 (0) Other time (%) = 79.4908 (36.7803) Nlocal: 256899 ave 343669 max 238017 min Histogram: 21 4 1 2 0 0 2 0 1 1 Nghost: 47694.5 ave 57849 max 37866 min Histogram: 5 2 2 3 3 2 6 5 3 1 Neighs: 4.4605e+06 ave 5.26748e+06 max 2.60934e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.921e+06 ave 1.05346e+07 max 5.29868e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285471894 Ave neighs/atom = 34.7257 Neighbor list builds = 39 Dangerous builds = 18 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4215 0 -4.0439129 0 -4.0439129 0.016925006 7674890.5 4531 0 -4.0439707 0 -4.0439707 0.018895479 7674890.5 Loop time of 399.583 on 32 procs for 316 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0439128744 -4.0439707098 -4.04397071017 Force two-norm initial, final = 939.39 1.4411 Force max component initial, final = 151.765 0.0977964 Final line search alpha, max atom move = 0.20218 0.0197725 Iterations, force evaluations = 316 948 Pair time (%) = 157.147 (39.3278) Neigh time (%) = 41.9008 (10.4861) Comm time (%) = 78.0926 (19.5435) Outpt time (%) = 0 (0) Other time (%) = 122.443 (30.6426) Nlocal: 256899 ave 343892 max 239825 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 47694.5 ave 56343 max 37926 min Histogram: 3 0 4 2 6 2 6 1 6 2 Neighs: 4.4605e+06 ave 5.26993e+06 max 2.6139e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.921e+06 ave 1.05401e+07 max 5.30823e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285472060 Ave neighs/atom = 34.7258 Neighbor list builds = 81 Dangerous builds = 40 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4531 0 -4.0438849 0 -4.0438849 0.019474958 7671309.8 4900 0 -4.0439487 0 -4.0439487 0.022091868 7671309.8 Loop time of 516.265 on 32 procs for 369 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04388490021 -4.04394868805 -4.04394868845 Force two-norm initial, final = 953.93 1.60899 Force max component initial, final = 150.113 0.158102 Final line search alpha, max atom move = 0.311407 0.0492339 Iterations, force evaluations = 369 1107 Pair time (%) = 183.432 (35.5307) Neigh time (%) = 85.7194 (16.6038) Comm time (%) = 108.268 (20.9714) Outpt time (%) = 0 (0) Other time (%) = 138.845 (26.8942) Nlocal: 256899 ave 344850 max 239831 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 47694.5 ave 56408 max 37920 min Histogram: 3 0 4 2 6 2 6 1 6 2 Neighs: 4.4605e+06 ave 5.26993e+06 max 2.63415e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92101e+06 ave 1.05401e+07 max 5.3487e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285472266 Ave neighs/atom = 34.7258 Neighbor list builds = 166 Dangerous builds = 79 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.737 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4900 0 -4.0438583 0 -4.0438583 0.02270863 7667729.1 5000 0 -4.0439178 0 -4.0439178 0.023133907 7667729.1 5178 0 -4.043927 0 -4.043927 0.024505646 7667729.1 Loop time of 416.701 on 32 procs for 278 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04385826047 -4.04392703597 -4.04392703626 Force two-norm initial, final = 954.838 1.95067 Force max component initial, final = 144.922 0.467194 Final line search alpha, max atom move = 0.14454 0.0675284 Iterations, force evaluations = 278 834 Pair time (%) = 139.687 (33.5221) Neigh time (%) = 75.9879 (18.2356) Comm time (%) = 83.8822 (20.1301) Outpt time (%) = 0.0106915 (0.00256576) Other time (%) = 117.133 (28.1096) Nlocal: 256899 ave 346084 max 239857 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 47694.5 ave 56649 max 37894 min Histogram: 3 0 5 2 6 1 7 0 6 2 Neighs: 4.46049e+06 ave 5.28231e+06 max 2.66698e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92098e+06 ave 1.05401e+07 max 5.4003e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 Total # of neighbors = 285471258 Ave neighs/atom = 34.7257 Neighbor list builds = 145 Dangerous builds = 71 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5178 0 -4.0438374 0 -4.0438374 0.025124903 7664148.3 5422 0 -4.0438986 0 -4.0438986 0.025794091 7664148.3 Loop time of 338.166 on 32 procs for 244 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04383737724 -4.04389855821 -4.04389855842 Force two-norm initial, final = 932.939 1.1496 Force max component initial, final = 152.471 0.11399 Final line search alpha, max atom move = 0.654447 0.0746006 Iterations, force evaluations = 244 732 Pair time (%) = 123.793 (36.6071) Neigh time (%) = 41.6358 (12.3122) Comm time (%) = 69.1755 (20.4561) Outpt time (%) = 0 (0) Other time (%) = 103.562 (30.6246) Nlocal: 256899 ave 347230 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 48199.5 ave 57849 max 37939 min Histogram: 1 2 4 4 4 6 3 5 1 2 Neighs: 4.46049e+06 ave 5.28156e+06 max 2.68436e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92098e+06 ave 1.05401e+07 max 5.44856e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285471344 Ave neighs/atom = 34.7257 Neighbor list builds = 79 Dangerous builds = 34 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5422 0 -4.0438008 0 -4.0438008 0.026460311 7660567.6 5889 0 -4.0438736 0 -4.0438736 0.028845241 7660567.6 Loop time of 662.768 on 32 procs for 467 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0438008165 -4.0438735878 -4.04387358814 Force two-norm initial, final = 994.168 2.4102 Force max component initial, final = 173.061 0.428561 Final line search alpha, max atom move = 0.0991523 0.0424928 Iterations, force evaluations = 467 1401 Pair time (%) = 235.825 (35.5818) Neigh time (%) = 119.373 (18.0113) Comm time (%) = 142.242 (21.4618) Outpt time (%) = 0 (0) Other time (%) = 165.328 (24.9451) Nlocal: 256899 ave 347123 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 48479.8 ave 57849 max 37967 min Histogram: 1 2 3 4 3 7 4 5 1 2 Neighs: 4.4605e+06 ave 5.27868e+06 max 2.68256e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.921e+06 ave 1.05401e+07 max 5.44466e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285472122 Ave neighs/atom = 34.7258 Neighbor list builds = 228 Dangerous builds = 113 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5889 0 -4.0437711 0 -4.0437711 0.029550642 7656986.9 6000 0 -4.0438374 0 -4.0438374 0.02959828 7656986.9 6056 0 -4.0438382 0 -4.0438382 0.029956357 7656986.9 Loop time of 213.266 on 32 procs for 167 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04377105398 -4.04383823317 -4.0438382335 Force two-norm initial, final = 1021.55 3.16223 Force max component initial, final = 176.898 0.833609 Final line search alpha, max atom move = 0.074477 0.0620847 Iterations, force evaluations = 167 501 Pair time (%) = 81.8641 (38.386) Neigh time (%) = 16.885 (7.91738) Comm time (%) = 36.2309 (16.9886) Outpt time (%) = 0.0106966 (0.00501561) Other time (%) = 78.2749 (36.703) Nlocal: 256899 ave 347100 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 48780.6 ave 61141 max 37974 min Histogram: 1 4 1 7 2 9 4 3 0 1 Neighs: 4.46051e+06 ave 5.28786e+06 max 2.6821e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92102e+06 ave 1.05401e+07 max 5.444e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285472566 Ave neighs/atom = 34.7258 Neighbor list builds = 33 Dangerous builds = 16 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6056 0 -4.0437274 0 -4.0437274 0.03071289 7653406.2 6286 0 -4.043805 0 -4.043805 0.031315372 7653406.2 Loop time of 327.375 on 32 procs for 230 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04372738019 -4.04380500844 -4.04380500871 Force two-norm initial, final = 1078.26 2.40093 Force max component initial, final = 173.037 0.488892 Final line search alpha, max atom move = 0.0928409 0.0453892 Iterations, force evaluations = 230 690 Pair time (%) = 113.527 (34.6781) Neigh time (%) = 47.9211 (14.638) Comm time (%) = 63.9933 (19.5474) Outpt time (%) = 0 (0) Other time (%) = 101.933 (31.1366) Nlocal: 256899 ave 347039 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 49650.7 ave 61911 max 37990 min Histogram: 1 4 2 5 5 3 7 1 3 1 Neighs: 4.46052e+06 ave 5.28445e+06 max 2.68118e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92105e+06 ave 1.05401e+07 max 5.4421e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285473470 Ave neighs/atom = 34.7259 Neighbor list builds = 93 Dangerous builds = 42 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6286 0 -4.0436907 0 -4.0436907 0.032101366 7649825.4 6596 0 -4.0437681 0 -4.0437681 0.033653591 7649825.4 Loop time of 403.279 on 32 procs for 310 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04369071662 -4.04376808735 -4.04376808765 Force two-norm initial, final = 1105.4 2.56667 Force max component initial, final = 189.302 0.349125 Final line search alpha, max atom move = 0.14211 0.0496141 Iterations, force evaluations = 310 930 Pair time (%) = 154.874 (38.4036) Neigh time (%) = 44.8141 (11.1124) Comm time (%) = 85.6379 (21.2354) Outpt time (%) = 0 (0) Other time (%) = 117.953 (29.2485) Nlocal: 256899 ave 346944 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 49080.3 ave 61911 max 38019 min Histogram: 1 4 2 6 7 3 4 4 0 1 Neighs: 4.46052e+06 ave 5.27013e+06 max 2.67915e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92105e+06 ave 1.05401e+07 max 5.43805e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285473510 Ave neighs/atom = 34.7259 Neighbor list builds = 87 Dangerous builds = 43 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6596 0 -4.0436468 0 -4.0436468 0.034489401 7646244.7 6920 0 -4.0437288 0 -4.0437288 0.036286734 7646244.7 Loop time of 394.9 on 32 procs for 324 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04364683913 -4.04372877237 -4.04372877252 Force two-norm initial, final = 1137.17 1.8557 Force max component initial, final = 172.68 0.294747 Final line search alpha, max atom move = 0.171136 0.0504419 Iterations, force evaluations = 324 972 Pair time (%) = 160.391 (40.6157) Neigh time (%) = 40.7855 (10.3281) Comm time (%) = 74.012 (18.742) Outpt time (%) = 0 (0) Other time (%) = 119.711 (30.3143) Nlocal: 256899 ave 346866 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 48915.8 ave 61493 max 38039 min Histogram: 1 5 1 6 5 5 5 3 0 1 Neighs: 4.46052e+06 ave 5.27013e+06 max 2.67935e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92104e+06 ave 1.05401e+07 max 5.43432e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285473212 Ave neighs/atom = 34.7259 Neighbor list builds = 79 Dangerous builds = 38 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6920 0 -4.0436017 0 -4.0436017 0.037158287 7642664 7000 0 -4.0436832 0 -4.0436832 0.037127656 7642664 7215 0 -4.0436881 0 -4.0436881 0.039085269 7642664 Loop time of 392.489 on 32 procs for 295 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04360172862 -4.04368810205 -4.0436881024 Force two-norm initial, final = 1168.12 1.47182 Force max component initial, final = 155.879 0.137514 Final line search alpha, max atom move = 0.521939 0.0717742 Iterations, force evaluations = 295 885 Pair time (%) = 147.515 (37.5846) Neigh time (%) = 47.4482 (12.0891) Comm time (%) = 84.714 (21.5838) Outpt time (%) = 0.0107373 (0.0027357) Other time (%) = 112.801 (28.7398) Nlocal: 256899 ave 346817 max 238714 min Histogram: 22 3 1 2 0 0 2 0 1 1 Nghost: 48846.8 ave 60794 max 38032 min Histogram: 1 5 0 6 3 8 5 2 1 1 Neighs: 4.46052e+06 ave 5.27013e+06 max 2.68094e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92103e+06 ave 1.05401e+07 max 5.43224e+06 min Histogram: 8 0 0 0 0 0 0 2 7 15 Total # of neighbors = 285473106 Ave neighs/atom = 34.7259 Neighbor list builds = 92 Dangerous builds = 44 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7215 0 -4.0435544 0 -4.0435544 0.039996326 7639083.3 7624 0 -4.043657 0 -4.043657 0.042371696 7639083.3 Loop time of 591.65 on 32 procs for 409 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04355439638 -4.04365699414 -4.04365699438 Force two-norm initial, final = 1200.59 1.3979 Force max component initial, final = 151.633 0.207103 Final line search alpha, max atom move = 0.428981 0.0888435 Iterations, force evaluations = 409 1227 Pair time (%) = 203.199 (34.3444) Neigh time (%) = 111.169 (18.7896) Comm time (%) = 133.721 (22.6014) Outpt time (%) = 0 (0) Other time (%) = 143.561 (24.2645) Nlocal: 256899 ave 346751 max 238714 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 48793.2 ave 60103 max 37998 min Histogram: 2 4 0 5 5 6 2 6 1 1 Neighs: 4.4605e+06 ave 5.25366e+06 max 2.68395e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.921e+06 ave 1.05078e+07 max 5.42893e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285472126 Ave neighs/atom = 34.7258 Neighbor list builds = 215 Dangerous builds = 106 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7624 0 -4.043523 0 -4.043523 0.043290481 7635502.5 7831 0 -4.0436128 0 -4.0436128 0.043999847 7635502.5 Loop time of 280.628 on 32 procs for 207 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04352300015 -4.04361281753 -4.04361281792 Force two-norm initial, final = 1191.81 1.99656 Force max component initial, final = 141.199 0.160053 Final line search alpha, max atom move = 0.21059 0.0337056 Iterations, force evaluations = 207 621 Pair time (%) = 100.509 (35.8157) Neigh time (%) = 36.9978 (13.1839) Comm time (%) = 53.3111 (18.997) Outpt time (%) = 0 (0) Other time (%) = 89.8105 (32.0033) Nlocal: 256899 ave 346712 max 238714 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 48696.8 ave 58758 max 37988 min Histogram: 3 2 2 6 1 5 1 8 3 1 Neighs: 4.46052e+06 ave 5.25801e+06 max 2.69271e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92105e+06 ave 1.05061e+07 max 5.42857e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285473528 Ave neighs/atom = 34.7259 Neighbor list builds = 73 Dangerous builds = 33 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7831 0 -4.0434694 0 -4.0434694 0.04498382 7631921.8 7985 0 -4.0435631 0 -4.0435631 0.045340569 7631921.8 Loop time of 204.283 on 32 procs for 154 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04346939228 -4.04356306852 -4.04356306878 Force two-norm initial, final = 1234.12 3.36114 Force max component initial, final = 144.555 0.919492 Final line search alpha, max atom move = 0.0772798 0.0710582 Iterations, force evaluations = 154 462 Pair time (%) = 75.86 (37.1347) Neigh time (%) = 18.0423 (8.83201) Comm time (%) = 34.4457 (16.8617) Outpt time (%) = 0 (0) Other time (%) = 75.9353 (37.1716) Nlocal: 256899 ave 346864 max 238554 min Histogram: 23 2 1 1 1 0 2 0 1 1 Nghost: 48716.6 ave 58187 max 37983 min Histogram: 3 2 2 6 1 5 1 7 3 2 Neighs: 4.46054e+06 ave 5.2725e+06 max 2.6793e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92109e+06 ave 1.05054e+07 max 5.43597e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285474818 Ave neighs/atom = 34.7261 Neighbor list builds = 35 Dangerous builds = 17 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.828 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7985 0 -4.0434076 0 -4.0434076 0.046397594 7628341.1 8000 0 -4.043502 0 -4.043502 0.046036885 7628341.1 8378 0 -4.0435264 0 -4.0435264 0.048971921 7628341.1 Loop time of 569.106 on 32 procs for 393 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04340763498 -4.04352638973 -4.0435263901 Force two-norm initial, final = 1305.33 3.91168 Force max component initial, final = 147.915 1.17554 Final line search alpha, max atom move = 0.0609902 0.0716961 Iterations, force evaluations = 393 1179 Pair time (%) = 192.747 (33.8683) Neigh time (%) = 113.848 (20.0047) Comm time (%) = 123.318 (21.6687) Outpt time (%) = 0.0107193 (0.00188353) Other time (%) = 139.183 (24.4565) Nlocal: 256899 ave 347342 max 237978 min Histogram: 23 2 1 1 1 0 2 0 1 1 Nghost: 48713.6 ave 58599 max 37960 min Histogram: 3 2 2 6 1 5 1 7 1 4 Neighs: 4.4605e+06 ave 5.27051e+06 max 2.68769e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92101e+06 ave 1.05014e+07 max 5.45366e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285472242 Ave neighs/atom = 34.7258 Neighbor list builds = 222 Dangerous builds = 110 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8378 0 -4.0433737 0 -4.0433737 0.050022673 7624760.4 8624 0 -4.0434763 0 -4.0434763 0.051527113 7624760.4 Loop time of 342.741 on 32 procs for 246 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04337370859 -4.0434762833 -4.04347628366 Force two-norm initial, final = 1290 3.3593 Force max component initial, final = 160.586 1.0896 Final line search alpha, max atom move = 0.07938 0.0864924 Iterations, force evaluations = 246 738 Pair time (%) = 121.697 (35.507) Neigh time (%) = 49.1955 (14.3535) Comm time (%) = 71.6623 (20.9086) Outpt time (%) = 0 (0) Other time (%) = 100.186 (29.2309) Nlocal: 256899 ave 348064 max 237212 min Histogram: 23 2 1 1 1 0 1 1 1 1 Nghost: 49023.8 ave 59350 max 37949 min Histogram: 1 4 3 4 4 4 1 6 1 4 Neighs: 4.46051e+06 ave 5.26942e+06 max 2.70286e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92103e+06 ave 1.04992e+07 max 5.4844e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285472866 Ave neighs/atom = 34.7259 Neighbor list builds = 95 Dangerous builds = 45 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8624 0 -4.0433146 0 -4.0433146 0.052642752 7621179.6 8805 0 -4.0434219 0 -4.0434219 0.053861553 7621179.6 Loop time of 266.275 on 32 procs for 181 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04331459766 -4.04342187195 -4.04342187219 Force two-norm initial, final = 1325.4 3.49295 Force max component initial, final = 163.78 1.02124 Final line search alpha, max atom move = 0.0712465 0.0727599 Iterations, force evaluations = 181 543 Pair time (%) = 88.9858 (33.4188) Neigh time (%) = 42.6493 (16.017) Comm time (%) = 51.3637 (19.2897) Outpt time (%) = 0 (0) Other time (%) = 83.2759 (31.2744) Nlocal: 256899 ave 349362 max 235864 min Histogram: 22 3 1 1 1 0 2 0 1 1 Nghost: 49381 ave 60698 max 37944 min Histogram: 1 4 1 6 3 6 5 2 3 1 Neighs: 4.46053e+06 ave 5.26851e+06 max 2.73052e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92106e+06 ave 1.04972e+07 max 5.5395e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285473836 Ave neighs/atom = 34.726 Neighbor list builds = 83 Dangerous builds = 39 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8805 0 -4.0432497 0 -4.0432497 0.055047896 7617598.9 9000 0 -4.0433731 0 -4.0433731 0.055734777 7617598.9 9637 0 -4.043437 0 -4.043437 0.059426422 7617598.9 Loop time of 1252.63 on 32 procs for 832 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0432497209 -4.04343701902 -4.04343701932 Force two-norm initial, final = 1381.06 1.42213 Force max component initial, final = 147.502 0.145679 Final line search alpha, max atom move = 0.207928 0.0302908 Iterations, force evaluations = 832 2496 Pair time (%) = 410.231 (32.7497) Neigh time (%) = 283.255 (22.6129) Comm time (%) = 303.272 (24.2109) Outpt time (%) = 0.0107101 (0.00085501) Other time (%) = 255.856 (20.4256) Nlocal: 256899 ave 349876 max 235204 min Histogram: 21 4 1 1 1 0 2 0 1 1 Nghost: 49476.4 ave 61358 max 37937 min Histogram: 1 5 0 6 3 6 6 1 3 1 Neighs: 4.46046e+06 ave 5.26481e+06 max 2.74009e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92092e+06 ave 1.04895e+07 max 5.55793e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285469336 Ave neighs/atom = 34.7254 Neighbor list builds = 550 Dangerous builds = 271 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9637 0 -4.0432734 0 -4.0432734 0.060600491 7614018.2 9769 0 -4.0433815 0 -4.0433815 0.060865945 7614018.2 Loop time of 194.444 on 32 procs for 132 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04327335142 -4.04338154711 -4.04338154726 Force two-norm initial, final = 1301.93 2.08164 Force max component initial, final = 139.939 0.334982 Final line search alpha, max atom move = 0.163911 0.0549071 Iterations, force evaluations = 132 396 Pair time (%) = 65.1991 (33.5311) Neigh time (%) = 24.235 (12.4638) Comm time (%) = 34.3282 (17.6546) Outpt time (%) = 0 (0) Other time (%) = 70.6814 (36.3505) Nlocal: 256899 ave 349862 max 237508 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 49573.8 ave 59054 max 37937 min Histogram: 1 4 1 4 2 7 2 6 1 4 Neighs: 4.46048e+06 ave 5.24965e+06 max 2.74377e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92095e+06 ave 1.05401e+07 max 5.55864e+06 min Histogram: 8 0 0 0 0 0 0 4 7 13 Total # of neighbors = 285470544 Ave neighs/atom = 34.7256 Neighbor list builds = 47 Dangerous builds = 21 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9769 0 -4.0432019 0 -4.0432019 0.062138364 7610437.5 10000 0 -4.0433403 0 -4.0433403 0.063126596 7610437.5 10922 0 -4.0433953 0 -4.0433953 0.06870738 7610437.5 Loop time of 1794.82 on 32 procs for 1153 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04320193906 -4.04339528014 -4.0433952805 Force two-norm initial, final = 1382.28 1.19587 Force max component initial, final = 145.651 0.118606 Final line search alpha, max atom move = 0.513647 0.0609218 Iterations, force evaluations = 1153 3459 Pair time (%) = 572.857 (31.9173) Neigh time (%) = 427.875 (23.8395) Comm time (%) = 450.854 (25.1198) Outpt time (%) = 0.0115618 (0.000644176) Other time (%) = 343.219 (19.1228) Nlocal: 256899 ave 349779 max 237756 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 49423.3 ave 58806 max 37937 min Histogram: 1 5 1 3 4 4 3 5 2 4 Neighs: 4.46044e+06 ave 5.26741e+06 max 2.74365e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92087e+06 ave 1.05401e+07 max 5.55288e+06 min Histogram: 8 0 0 0 0 0 0 4 6 14 Total # of neighbors = 285467884 Ave neighs/atom = 34.7252 Neighbor list builds = 828 Dangerous builds = 406 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10922 0 -4.0432249 0 -4.0432249 0.069926715 7606856.7 11000 0 -4.0433391 0 -4.0433391 0.070047656 7606856.7 11543 0 -4.0433597 0 -4.0433597 0.073055893 7606856.7 Loop time of 949.852 on 32 procs for 621 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0432248652 -4.0433597287 -4.04335972907 Force two-norm initial, final = 1311.04 1.25353 Force max component initial, final = 158.755 0.0836743 Final line search alpha, max atom move = 0.402191 0.0336531 Iterations, force evaluations = 621 1863 Pair time (%) = 309.105 (32.5424) Neigh time (%) = 211.437 (22.2599) Comm time (%) = 228.743 (24.0819) Outpt time (%) = 0.0122024 (0.00128466) Other time (%) = 200.556 (21.1144) Nlocal: 256899 ave 349693 max 237828 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 49159.4 ave 58734 max 37937 min Histogram: 1 5 1 5 3 3 3 5 2 4 Neighs: 4.46041e+06 ave 5.27014e+06 max 2.74889e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92082e+06 ave 1.05401e+07 max 5.5475e+06 min Histogram: 8 0 0 0 0 0 0 4 6 14 Total # of neighbors = 285466232 Ave neighs/atom = 34.725 Neighbor list builds = 409 Dangerous builds = 202 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11543 0 -4.0431802 0 -4.0431802 0.074352036 7603276 11817 0 -4.0433051 0 -4.0433051 0.075679055 7603276 Loop time of 427.469 on 32 procs for 274 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04318019921 -4.04330509471 -4.04330509497 Force two-norm initial, final = 1327.32 2.84572 Force max component initial, final = 146.901 0.509774 Final line search alpha, max atom move = 0.118302 0.060307 Iterations, force evaluations = 274 822 Pair time (%) = 136.96 (32.0397) Neigh time (%) = 84.2392 (19.7065) Comm time (%) = 97.5569 (22.822) Outpt time (%) = 0 (0) Other time (%) = 108.713 (25.4318) Nlocal: 256899 ave 349668 max 237875 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 49000.4 ave 58687 max 37937 min Histogram: 1 5 1 6 1 5 4 2 3 4 Neighs: 4.46043e+06 ave 5.27013e+06 max 2.75393e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92086e+06 ave 1.05401e+07 max 5.54768e+06 min Histogram: 8 0 0 0 0 0 0 4 6 14 Total # of neighbors = 285467624 Ave neighs/atom = 34.7252 Neighbor list builds = 162 Dangerous builds = 80 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11817 0 -4.0431117 0 -4.0431117 0.077073574 7599695.3 12000 0 -4.0432487 0 -4.0432487 0.077563777 7599695.3 12094 0 -4.0432558 0 -4.0432558 0.077727894 7599695.3 Loop time of 443.203 on 32 procs for 277 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04311165721 -4.04325575396 -4.04325575419 Force two-norm initial, final = 1381.71 3.60594 Force max component initial, final = 145.963 0.927063 Final line search alpha, max atom move = 0.0812446 0.0753188 Iterations, force evaluations = 277 831 Pair time (%) = 138.463 (31.2414) Neigh time (%) = 92.7343 (20.9237) Comm time (%) = 101.844 (22.979) Outpt time (%) = 0.0111031 (0.00250519) Other time (%) = 110.151 (24.8534) Nlocal: 256899 ave 349657 max 237884 min Histogram: 23 2 1 2 0 0 2 0 1 1 Nghost: 48904.6 ave 58678 max 37937 min Histogram: 1 5 1 6 1 5 4 2 3 4 Neighs: 4.46046e+06 ave 5.27013e+06 max 2.75224e+06 min Histogram: 8 0 0 0 0 0 0 1 9 14 FullNghs: 8.92091e+06 ave 1.05401e+07 max 5.5487e+06 min Histogram: 8 0 0 0 0 0 0 4 6 14 Total # of neighbors = 285469174 Ave neighs/atom = 34.7254 Neighbor list builds = 179 Dangerous builds = 87 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12094 0 -4.0430483 0 -4.0430483 0.079225395 7596114.6 12331 0 -4.0431909 0 -4.0431909 0.079814892 7596114.6 Loop time of 325.974 on 32 procs for 237 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04304827824 -4.04319093303 -4.04319093338 Force two-norm initial, final = 1430.03 3.96662 Force max component initial, final = 155.472 1.32488 Final line search alpha, max atom move = 0.0777347 0.102989 Iterations, force evaluations = 237 711 Pair time (%) = 116.933 (35.8718) Neigh time (%) = 48.2858 (14.8128) Comm time (%) = 63.4826 (19.4748) Outpt time (%) = 0 (0) Other time (%) = 97.273 (29.8407) Nlocal: 256899 ave 349641 max 237899 min Histogram: 24 1 1 2 0 0 2 0 1 1 Nghost: 48770.5 ave 58663 max 35891 min Histogram: 1 2 3 0 6 6 4 3 2 5 Neighs: 4.46049e+06 ave 5.19278e+06 max 2.74952e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92098e+06 ave 1.03861e+07 max 5.55003e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285471454 Ave neighs/atom = 34.7257 Neighbor list builds = 94 Dangerous builds = 45 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12331 0 -4.042962 0 -4.042962 0.081454377 7592533.9 12519 0 -4.0431154 0 -4.0431154 0.081915689 7592533.9 Loop time of 254.579 on 32 procs for 188 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04296203321 -4.04311543293 -4.04311543316 Force two-norm initial, final = 1513.88 5.32814 Force max component initial, final = 141.854 1.9545 Final line search alpha, max atom move = 0.0445138 0.0870023 Iterations, force evaluations = 188 564 Pair time (%) = 92.9268 (36.5021) Neigh time (%) = 28.8413 (11.329) Comm time (%) = 46.4064 (18.2287) Outpt time (%) = 0 (0) Other time (%) = 86.4046 (33.9402) Nlocal: 256899 ave 349630 max 237923 min Histogram: 24 1 1 1 1 0 2 0 1 1 Nghost: 48879.6 ave 59597 max 33874 min Histogram: 1 5 1 3 1 4 2 5 7 3 Neighs: 4.46053e+06 ave 5.19263e+06 max 2.73648e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92105e+06 ave 1.0385e+07 max 5.55145e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285473624 Ave neighs/atom = 34.7259 Neighbor list builds = 56 Dangerous builds = 26 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12519 0 -4.042866 0 -4.042866 0.083682017 7588953.1 13000 0 -4.0430552 0 -4.0430552 0.086588918 7588953.1 13149 0 -4.0430581 0 -4.0430581 0.087469678 7588953.1 Loop time of 844.729 on 32 procs for 630 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04286602236 -4.04305813197 -4.04305813233 Force two-norm initial, final = 1600.52 2.51671 Force max component initial, final = 143.473 0.157847 Final line search alpha, max atom move = 0.186814 0.029488 Iterations, force evaluations = 630 1890 Pair time (%) = 304.441 (36.0401) Neigh time (%) = 158.947 (18.8163) Comm time (%) = 187.284 (22.1709) Outpt time (%) = 0.0107241 (0.00126953) Other time (%) = 194.047 (22.9715) Nlocal: 256899 ave 349641 max 237967 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 48761.1 ave 59060 max 33874 min Histogram: 1 5 0 4 3 1 3 5 4 6 Neighs: 4.46052e+06 ave 5.19256e+06 max 2.7367e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92104e+06 ave 1.0385e+07 max 5.55157e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285473326 Ave neighs/atom = 34.7259 Neighbor list builds = 314 Dangerous builds = 151 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13149 0 -4.0428084 0 -4.0428084 0.089245313 7585372.4 13568 0 -4.0429799 0 -4.0429799 0.091910755 7585372.4 Loop time of 561.26 on 32 procs for 419 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04280836175 -4.04297993634 -4.04297993669 Force two-norm initial, final = 1596.05 2.70687 Force max component initial, final = 131.842 0.207855 Final line search alpha, max atom move = 0.120303 0.0250057 Iterations, force evaluations = 419 1257 Pair time (%) = 206.111 (36.7229) Neigh time (%) = 88.5447 (15.7761) Comm time (%) = 122.478 (21.8219) Outpt time (%) = 0 (0) Other time (%) = 144.127 (25.6791) Nlocal: 256899 ave 349866 max 238006 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 48765.5 ave 58637 max 33874 min Histogram: 1 4 1 4 3 1 3 3 6 6 Neighs: 4.46053e+06 ave 5.20012e+06 max 2.74351e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92106e+06 ave 1.0385e+07 max 5.56152e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285473760 Ave neighs/atom = 34.726 Neighbor list builds = 173 Dangerous builds = 83 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13568 0 -4.0427187 0 -4.0427187 0.093764941 7581791.7 13942 0 -4.0429016 0 -4.0429016 0.095363855 7581791.7 Loop time of 515.73 on 32 procs for 374 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04271873124 -4.0429015879 -4.0429015883 Force two-norm initial, final = 1635.21 3.65507 Force max component initial, final = 137.587 0.73115 Final line search alpha, max atom move = 0.0725776 0.0530651 Iterations, force evaluations = 374 1122 Pair time (%) = 185.246 (35.9191) Neigh time (%) = 84.623 (16.4084) Comm time (%) = 111.881 (21.6938) Outpt time (%) = 0 (0) Other time (%) = 133.98 (25.9787) Nlocal: 256899 ave 350324 max 238011 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 49080.7 ave 58792 max 33874 min Histogram: 1 3 1 4 3 2 3 3 4 8 Neighs: 4.46054e+06 ave 5.21265e+06 max 2.75581e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92108e+06 ave 1.0385e+07 max 5.58117e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285474622 Ave neighs/atom = 34.7261 Neighbor list builds = 164 Dangerous builds = 81 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.946 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13942 0 -4.0426288 0 -4.0426288 0.097299686 7578211 14000 0 -4.0428049 0 -4.0428049 0.096977456 7578211 15000 0 -4.0428794 0 -4.0428794 0.10550695 7578211 15049 0 -4.0428796 0 -4.0428796 0.10562109 7578211 Loop time of 1602.97 on 32 procs for 1107 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04262881253 -4.04287963524 -4.04287963555 Force two-norm initial, final = 1689.91 2.4207 Force max component initial, final = 152.154 0.282798 Final line search alpha, max atom move = 0.168163 0.0475563 Iterations, force evaluations = 1107 3321 Pair time (%) = 547.787 (34.1733) Neigh time (%) = 341.824 (21.3244) Comm time (%) = 383.984 (23.9546) Outpt time (%) = 0.022204 (0.00138518) Other time (%) = 329.352 (20.5464) Nlocal: 256899 ave 350733 max 237805 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 49229.9 ave 58979 max 33874 min Histogram: 1 3 0 5 3 1 4 4 3 8 Neighs: 4.4605e+06 ave 5.21266e+06 max 2.7639e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.921e+06 ave 1.0385e+07 max 5.59576e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285472020 Ave neighs/atom = 34.7257 Neighbor list builds = 664 Dangerous builds = 323 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15049 0 -4.0426101 0 -4.0426101 0.1076049 7574630.2 15928 0 -4.0428159 0 -4.0428159 0.1150825 7574630.2 Loop time of 1317.26 on 32 procs for 879 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04261008531 -4.0428159323 -4.04281593264 Force two-norm initial, final = 1619.73 2.47859 Force max component initial, final = 151.339 0.477025 Final line search alpha, max atom move = 0.124751 0.0595092 Iterations, force evaluations = 879 2637 Pair time (%) = 435.182 (33.037) Neigh time (%) = 291.23 (22.1088) Comm time (%) = 321.581 (24.413) Outpt time (%) = 0 (0) Other time (%) = 269.262 (20.4411) Nlocal: 256899 ave 351414 max 237103 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 49342.8 ave 59643 max 33874 min Histogram: 1 3 3 2 3 2 3 6 4 5 Neighs: 4.4604e+06 ave 5.21266e+06 max 2.77945e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.9208e+06 ave 1.0385e+07 max 5.61974e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285465568 Ave neighs/atom = 34.725 Neighbor list builds = 566 Dangerous builds = 281 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 165.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15928 0 -4.0425447 0 -4.0425447 0.11707595 7571049.5 16000 0 -4.0427224 0 -4.0427224 0.11683474 7571049.5 16854 0 -4.0427537 0 -4.0427537 0.12080272 7571049.5 Loop time of 1365.83 on 32 procs for 926 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0425447059 -4.0427537155 -4.04275371562 Force two-norm initial, final = 1630.68 1.82388 Force max component initial, final = 143.747 0.26009 Final line search alpha, max atom move = 0.19439 0.050559 Iterations, force evaluations = 926 2778 Pair time (%) = 458.773 (33.5892) Neigh time (%) = 292.553 (21.4194) Comm time (%) = 331.568 (24.2759) Outpt time (%) = 0.0107201 (0.000784875) Other time (%) = 282.929 (20.7148) Nlocal: 256899 ave 352125 max 236368 min Histogram: 24 1 1 1 1 0 1 1 1 1 Nghost: 49425.1 ave 60344 max 33874 min Histogram: 1 3 3 2 3 2 3 7 7 1 Neighs: 4.46036e+06 ave 5.21265e+06 max 2.79834e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92071e+06 ave 1.0385e+07 max 5.64888e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285462774 Ave neighs/atom = 34.7246 Neighbor list builds = 569 Dangerous builds = 284 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16854 0 -4.0424763 0 -4.0424763 0.12285016 7567468.8 17000 0 -4.0426624 0 -4.0426624 0.12328059 7567468.8 17099 0 -4.0426643 0 -4.0426643 0.12361628 7567468.8 Loop time of 373.246 on 32 procs for 245 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04247632676 -4.04266432812 -4.0426643283 Force two-norm initial, final = 1644.96 2.31256 Force max component initial, final = 147.846 0.503727 Final line search alpha, max atom move = 0.113874 0.0573612 Iterations, force evaluations = 245 735 Pair time (%) = 121.337 (32.5087) Neigh time (%) = 69.9761 (18.748) Comm time (%) = 80.5415 (21.5787) Outpt time (%) = 0.0120366 (0.00322485) Other time (%) = 101.379 (27.1614) Nlocal: 256899 ave 352926 max 235558 min Histogram: 23 2 0 2 1 0 1 1 1 1 Nghost: 49034 ave 61068 max 33874 min Histogram: 1 3 3 2 3 3 5 7 4 1 Neighs: 4.46039e+06 ave 5.21245e+06 max 2.81938e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92078e+06 ave 1.0385e+07 max 5.6843e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285465112 Ave neighs/atom = 34.7249 Neighbor list builds = 136 Dangerous builds = 64 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17099 0 -4.0423637 0 -4.0423637 0.1258168 7563888.1 17568 0 -4.0425825 0 -4.0425825 0.12819416 7563888.1 Loop time of 740.629 on 32 procs for 469 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04236370094 -4.04258246464 -4.04258246499 Force two-norm initial, final = 1736.45 4.46583 Force max component initial, final = 152.083 1.44356 Final line search alpha, max atom move = 0.0529076 0.0763754 Iterations, force evaluations = 469 1407 Pair time (%) = 233.331 (31.5044) Neigh time (%) = 164.368 (22.193) Comm time (%) = 180.233 (24.3351) Outpt time (%) = 0 (0) Other time (%) = 162.698 (21.9675) Nlocal: 256899 ave 353035 max 235480 min Histogram: 22 3 0 2 1 0 1 1 1 1 Nghost: 48173.8 ave 61123 max 33874 min Histogram: 1 3 3 2 4 4 9 2 3 1 Neighs: 4.46038e+06 ave 5.19237e+06 max 2.82013e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92077e+06 ave 1.0385e+07 max 5.68938e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285464624 Ave neighs/atom = 34.7249 Neighbor list builds = 318 Dangerous builds = 153 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17568 0 -4.0422688 0 -4.0422688 0.13050479 7560307.3 17789 0 -4.0424809 0 -4.0424809 0.13133903 7560307.3 Loop time of 313.819 on 32 procs for 221 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04226876097 -4.04248093815 -4.04248093854 Force two-norm initial, final = 1768.42 5.64457 Force max component initial, final = 152.851 1.9753 Final line search alpha, max atom move = 0.041211 0.0814041 Iterations, force evaluations = 221 663 Pair time (%) = 110.486 (35.2068) Neigh time (%) = 40.5391 (12.918) Comm time (%) = 66.7701 (21.2767) Outpt time (%) = 0 (0) Other time (%) = 96.024 (30.5985) Nlocal: 256899 ave 353117 max 235384 min Histogram: 22 3 0 2 1 0 1 1 1 1 Nghost: 48037.8 ave 61197 max 33874 min Histogram: 1 3 3 2 4 7 5 4 2 1 Neighs: 4.46043e+06 ave 5.19262e+06 max 2.81957e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 FullNghs: 8.92086e+06 ave 1.0385e+07 max 5.69468e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285467502 Ave neighs/atom = 34.7252 Neighbor list builds = 78 Dangerous builds = 33 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17789 0 -4.0421386 0 -4.0421386 0.13383668 7556726.6 18000 0 -4.0423826 0 -4.0423826 0.13531665 7556726.6 18578 0 -4.0424141 0 -4.0424141 0.14093977 7556726.6 Loop time of 1107.42 on 32 procs for 789 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04213858735 -4.04241410909 -4.04241410942 Force two-norm initial, final = 1864.32 2.63297 Force max component initial, final = 155.939 0.504185 Final line search alpha, max atom move = 0.0933146 0.0470478 Iterations, force evaluations = 789 2367 Pair time (%) = 391.277 (35.3322) Neigh time (%) = 205.809 (18.5845) Comm time (%) = 265.12 (23.9402) Outpt time (%) = 0.0128484 (0.00116021) Other time (%) = 245.205 (22.142) Nlocal: 256899 ave 353101 max 235418 min Histogram: 22 3 0 2 1 0 1 1 1 1 Nghost: 47998.9 ave 61155 max 33874 min Histogram: 1 3 3 2 4 7 4 5 2 1 Neighs: 4.46038e+06 ave 5.1923e+06 max 2.80744e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92075e+06 ave 1.0385e+07 max 5.69321e+06 min Histogram: 8 0 0 0 0 0 0 1 8 15 Total # of neighbors = 285464036 Ave neighs/atom = 34.7248 Neighbor list builds = 400 Dangerous builds = 197 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18578 0 -4.0420811 0 -4.0420811 0.14339917 7553145.9 19000 0 -4.0423189 0 -4.0423189 0.14664044 7553145.9 19113 0 -4.042321 0 -4.042321 0.14776096 7553145.9 Loop time of 804.398 on 32 procs for 535 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04208105028 -4.0423209602 -4.04232096048 Force two-norm initial, final = 1808.7 2.07177 Force max component initial, final = 146.433 0.181587 Final line search alpha, max atom move = 0.18457 0.0335155 Iterations, force evaluations = 535 1605 Pair time (%) = 264.585 (32.8923) Neigh time (%) = 169.066 (21.0177) Comm time (%) = 193.657 (24.0747) Outpt time (%) = 0.0107114 (0.0013316) Other time (%) = 177.08 (22.014) Nlocal: 256899 ave 353097 max 235423 min Histogram: 23 2 0 2 1 0 1 1 1 1 Nghost: 47967 ave 60983 max 33874 min Histogram: 1 3 5 0 3 6 6 7 0 1 Neighs: 4.46038e+06 ave 5.14791e+06 max 2.80814e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.92076e+06 ave 1.02951e+07 max 5.6944e+06 min Histogram: 8 0 0 0 0 0 0 1 6 17 Total # of neighbors = 285464390 Ave neighs/atom = 34.7248 Neighbor list builds = 328 Dangerous builds = 160 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19113 0 -4.0419757 0 -4.0419757 0.15030337 7549565.2 20000 0 -4.0422306 0 -4.0422306 0.1599233 7549565.2 20091 0 -4.0422315 0 -4.0422315 0.16069332 7549565.2 Loop time of 1337.05 on 32 procs for 978 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04197572007 -4.04223147923 -4.04223147947 Force two-norm initial, final = 1849.16 1.20722 Force max component initial, final = 147.408 0.0736575 Final line search alpha, max atom move = 0.451725 0.0332729 Iterations, force evaluations = 978 2934 Pair time (%) = 485.532 (36.3138) Neigh time (%) = 243.01 (18.1752) Comm time (%) = 315.874 (23.6248) Outpt time (%) = 0.0145839 (0.00109075) Other time (%) = 292.615 (21.8852) Nlocal: 256899 ave 353086 max 235664 min Histogram: 23 2 0 2 1 0 1 1 1 1 Nghost: 47976.5 ave 60659 max 34209 min Histogram: 1 4 4 0 2 5 8 7 0 1 Neighs: 4.4603e+06 ave 5.1467e+06 max 2.8081e+06 min Histogram: 8 0 0 0 0 0 0 0 7 17 FullNghs: 8.9206e+06 ave 1.02927e+07 max 5.69404e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 Total # of neighbors = 285459088 Ave neighs/atom = 34.7242 Neighbor list builds = 471 Dangerous builds = 233 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20091 0 -4.0418838 0 -4.0418838 0.16324804 7545984.4 21000 0 -4.0421359 0 -4.0421359 0.17125247 7545984.4 21023 0 -4.042136 0 -4.042136 0.17133867 7545984.4 Loop time of 1359.46 on 32 procs for 932 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04188383143 -4.04213599464 -4.04213599498 Force two-norm initial, final = 1856.71 1.39075 Force max component initial, final = 146.006 0.304009 Final line search alpha, max atom move = 0.528667 0.160719 Iterations, force evaluations = 932 2796 Pair time (%) = 463.108 (34.0657) Neigh time (%) = 282.776 (20.8007) Comm time (%) = 330.652 (24.3223) Outpt time (%) = 0.0107191 (0.000788485) Other time (%) = 282.91 (20.8105) Nlocal: 256899 ave 353077 max 237642 min Histogram: 24 1 0 2 1 0 2 0 1 1 Nghost: 47980 ave 58576 max 36776 min Histogram: 4 2 3 2 1 4 9 2 4 1 Neighs: 4.46025e+06 ave 5.14371e+06 max 2.80773e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92051e+06 ave 1.02869e+07 max 5.69447e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285456232 Ave neighs/atom = 34.7238 Neighbor list builds = 546 Dangerous builds = 272 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21023 0 -4.041781 0 -4.041781 0.17394759 7542403.7 21929 0 -4.0420496 0 -4.0420496 0.17733938 7542403.7 Loop time of 1268.76 on 32 procs for 906 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04178096012 -4.04204959212 -4.04204959244 Force two-norm initial, final = 1876.3 1.62283 Force max component initial, final = 150.187 0.159832 Final line search alpha, max atom move = 0.238244 0.038079 Iterations, force evaluations = 906 2718 Pair time (%) = 450.557 (35.5115) Neigh time (%) = 250.172 (19.7178) Comm time (%) = 294.584 (23.2182) Outpt time (%) = 0 (0) Other time (%) = 273.449 (21.5524) Nlocal: 256899 ave 353172 max 237547 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 47969.8 ave 57516 max 37564 min Histogram: 4 2 4 1 0 5 5 8 1 2 Neighs: 4.46013e+06 ave 5.14241e+06 max 2.80826e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92027e+06 ave 1.02845e+07 max 5.69536e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285448636 Ave neighs/atom = 34.7229 Neighbor list builds = 483 Dangerous builds = 240 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21929 0 -4.0416842 0 -4.0416842 0.18001952 7538823 22000 0 -4.0419223 0 -4.0419223 0.17974084 7538823 22772 0 -4.0419688 0 -4.0419688 0.18243075 7538823 Loop time of 1323.12 on 32 procs for 843 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04168421081 -4.04196879776 -4.04196879806 Force two-norm initial, final = 1908.87 1.64783 Force max component initial, final = 148.256 0.0907628 Final line search alpha, max atom move = 0.198843 0.0180475 Iterations, force evaluations = 843 2529 Pair time (%) = 421.396 (31.8486) Neigh time (%) = 307.802 (23.2633) Comm time (%) = 332.702 (25.1452) Outpt time (%) = 0.0107395 (0.000811682) Other time (%) = 261.212 (19.7421) Nlocal: 256899 ave 353200 max 237655 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 47961.3 ave 56691 max 37577 min Histogram: 3 2 3 3 0 5 4 9 0 3 Neighs: 4.4601e+06 ave 5.13726e+06 max 2.81092e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 FullNghs: 8.92021e+06 ave 1.02739e+07 max 5.70019e+06 min Histogram: 8 0 0 0 0 0 0 0 8 16 Total # of neighbors = 285446624 Ave neighs/atom = 34.7227 Neighbor list builds = 593 Dangerous builds = 294 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22772 0 -4.0415957 0 -4.0415957 0.18516758 7535242.3 23000 0 -4.0418498 0 -4.0418498 0.18664205 7535242.3 23413 0 -4.0418647 0 -4.0418647 0.18812269 7535242.3 Loop time of 1002.97 on 32 procs for 641 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04159565581 -4.04186469573 -4.04186469606 Force two-norm initial, final = 1936.05 1.56006 Force max component initial, final = 156.306 0.18447 Final line search alpha, max atom move = 0.496251 0.0915433 Iterations, force evaluations = 641 1923 Pair time (%) = 320.337 (31.9388) Neigh time (%) = 227.38 (22.6706) Comm time (%) = 248.022 (24.7287) Outpt time (%) = 0.0108685 (0.00108363) Other time (%) = 207.223 (20.6608) Nlocal: 256899 ave 353252 max 236644 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48085.4 ave 56224 max 37598 min Histogram: 1 1 5 2 2 5 4 7 2 3 Neighs: 4.4601e+06 ave 5.19214e+06 max 2.81354e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92021e+06 ave 1.03851e+07 max 5.70434e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285446708 Ave neighs/atom = 34.7227 Neighbor list builds = 437 Dangerous builds = 215 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23413 0 -4.041477 0 -4.041477 0.19096821 7531661.6 24000 0 -4.0417551 0 -4.0417551 0.19341797 7531661.6 24077 0 -4.041756 0 -4.041756 0.19420526 7531661.6 Loop time of 1054.16 on 32 procs for 664 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04147702491 -4.04175602828 -4.04175602849 Force two-norm initial, final = 1971.59 2.0825 Force max component initial, final = 161.879 0.271276 Final line search alpha, max atom move = 0.155997 0.0423183 Iterations, force evaluations = 664 1992 Pair time (%) = 330.928 (31.3926) Neigh time (%) = 250.69 (23.7811) Comm time (%) = 260.094 (24.6731) Outpt time (%) = 0.0107821 (0.00102282) Other time (%) = 212.437 (20.1523) Nlocal: 256899 ave 353459 max 236222 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48269.1 ave 56012 max 37604 min Histogram: 1 0 4 3 3 4 4 6 4 3 Neighs: 4.46009e+06 ave 5.19222e+06 max 2.81782e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92017e+06 ave 1.03851e+07 max 5.7137e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285445522 Ave neighs/atom = 34.7225 Neighbor list builds = 484 Dangerous builds = 239 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24077 0 -4.0413512 0 -4.0413512 0.19716094 7528080.8 25000 0 -4.0416544 0 -4.0416544 0.20293153 7528080.8 25217 0 -4.0416587 0 -4.0416587 0.20328964 7528080.8 Loop time of 1697.19 on 32 procs for 1140 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04135121721 -4.04165872061 -4.04165872098 Force two-norm initial, final = 2022.38 1.28751 Force max component initial, final = 167.501 0.283873 Final line search alpha, max atom move = 0.303462 0.0861446 Iterations, force evaluations = 1140 3420 Pair time (%) = 568.942 (33.5227) Neigh time (%) = 366.837 (21.6145) Comm time (%) = 422.369 (24.8864) Outpt time (%) = 0.010871 (0.000640531) Other time (%) = 339.026 (19.9758) Nlocal: 256899 ave 353634 max 236356 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48456.2 ave 56188 max 37619 min Histogram: 1 0 4 3 3 3 6 5 4 3 Neighs: 4.46008e+06 ave 5.1924e+06 max 2.82231e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92017e+06 ave 1.03851e+07 max 5.72274e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285445368 Ave neighs/atom = 34.7225 Neighbor list builds = 707 Dangerous builds = 344 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25217 0 -4.0412448 0 -4.0412448 0.20633207 7524500.1 26000 0 -4.0415664 0 -4.0415664 0.21034995 7524500.1 26174 0 -4.0415715 0 -4.0415715 0.21088682 7524500.1 Loop time of 1506.1 on 32 procs for 957 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0412448064 -4.04157152552 -4.04157152567 Force two-norm initial, final = 2032.23 1.68114 Force max component initial, final = 158.162 0.156176 Final line search alpha, max atom move = 0.246737 0.0385345 Iterations, force evaluations = 957 2871 Pair time (%) = 477.697 (31.7175) Neigh time (%) = 356.899 (23.6969) Comm time (%) = 380.712 (25.278) Outpt time (%) = 0.0107653 (0.000714779) Other time (%) = 290.782 (19.307) Nlocal: 256899 ave 353932 max 236533 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48636.2 ave 57569 max 37718 min Histogram: 1 2 3 4 2 5 5 6 3 1 Neighs: 4.46007e+06 ave 5.1924e+06 max 2.82897e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.92014e+06 ave 1.03851e+07 max 5.73601e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285444452 Ave neighs/atom = 34.7224 Neighbor list builds = 689 Dangerous builds = 337 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26174 0 -4.0411452 0 -4.0411452 0.21401143 7520919.4 26911 0 -4.0414819 0 -4.0414819 0.21646447 7520919.4 Loop time of 1158.26 on 32 procs for 737 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04114517711 -4.04148187379 -4.04148187409 Force two-norm initial, final = 2069.63 3.0295 Force max component initial, final = 159.847 0.838708 Final line search alpha, max atom move = 0.0792205 0.0664429 Iterations, force evaluations = 737 2211 Pair time (%) = 368.607 (31.8241) Neigh time (%) = 266.357 (22.9962) Comm time (%) = 291.302 (25.1499) Outpt time (%) = 0 (0) Other time (%) = 231.997 (20.0297) Nlocal: 256899 ave 354474 max 236633 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48698.6 ave 59048 max 37805 min Histogram: 1 3 3 3 5 4 6 5 1 1 Neighs: 4.45999e+06 ave 5.19236e+06 max 2.83997e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.91999e+06 ave 1.03851e+07 max 5.7576e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285439540 Ave neighs/atom = 34.7218 Neighbor list builds = 513 Dangerous builds = 248 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26911 0 -4.0410386 0 -4.0410386 0.21973174 7517338.7 27000 0 -4.0413307 0 -4.0413307 0.21968102 7517338.7 27254 0 -4.0413422 0 -4.0413422 0.22144164 7517338.7 Loop time of 509.716 on 32 procs for 343 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04103862595 -4.04134222808 -4.04134222841 Force two-norm initial, final = 2087.12 2.35102 Force max component initial, final = 158.519 0.115275 Final line search alpha, max atom move = 0.171759 0.0197995 Iterations, force evaluations = 343 1029 Pair time (%) = 170.65 (33.4793) Neigh time (%) = 99.0016 (19.4229) Comm time (%) = 113.213 (22.2109) Outpt time (%) = 0.0111231 (0.00218221) Other time (%) = 126.841 (24.8847) Nlocal: 256899 ave 354924 max 236667 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48777.5 ave 60165 max 37829 min Histogram: 1 4 3 2 6 6 5 1 3 1 Neighs: 4.46003e+06 ave 5.17291e+06 max 2.85803e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.92005e+06 ave 1.03851e+07 max 5.7787e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285441708 Ave neighs/atom = 34.7221 Neighbor list builds = 191 Dangerous builds = 93 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.121 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27254 0 -4.0408703 0 -4.0408703 0.22490321 7513757.9 28000 0 -4.0412213 0 -4.0412213 0.23036873 7513757.9 28742 0 -4.0412517 0 -4.0412517 0.23524369 7513757.9 Loop time of 2175.98 on 32 procs for 1488 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04087025789 -4.04125174848 -4.04125174879 Force two-norm initial, final = 2169.99 1.63343 Force max component initial, final = 161.541 0.219196 Final line search alpha, max atom move = 0.157454 0.0345134 Iterations, force evaluations = 1488 4464 Pair time (%) = 741.139 (34.0601) Neigh time (%) = 471.836 (21.6839) Comm time (%) = 534.135 (24.5469) Outpt time (%) = 0.0107505 (0.000494052) Other time (%) = 428.854 (19.7086) Nlocal: 256899 ave 354972 max 236527 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 48857.5 ave 60439 max 37826 min Histogram: 1 4 3 3 4 7 5 2 2 1 Neighs: 4.4599e+06 ave 5.17405e+06 max 2.8574e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.9198e+06 ave 1.03851e+07 max 5.77946e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285433614 Ave neighs/atom = 34.7211 Neighbor list builds = 911 Dangerous builds = 448 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.123 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28742 0 -4.040782 0 -4.040782 0.23870245 7510177.2 29000 0 -4.041097 0 -4.041097 0.23939118 7510177.2 29667 0 -4.0411171 0 -4.0411171 0.24296258 7510177.2 Loop time of 1392.67 on 32 procs for 925 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04078203183 -4.04111709851 -4.04111709875 Force two-norm initial, final = 2157 1.26367 Force max component initial, final = 163.446 0.135859 Final line search alpha, max atom move = 0.284669 0.0386749 Iterations, force evaluations = 925 2775 Pair time (%) = 461.535 (33.1404) Neigh time (%) = 304.907 (21.8938) Comm time (%) = 343.196 (24.6431) Outpt time (%) = 0.0112053 (0.000804596) Other time (%) = 283.018 (20.322) Nlocal: 256899 ave 355171 max 236563 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49170.2 ave 60529 max 37892 min Histogram: 1 3 3 4 3 9 3 2 3 1 Neighs: 4.45994e+06 ave 5.19085e+06 max 2.86183e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 FullNghs: 8.91987e+06 ave 1.0385e+07 max 5.78976e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285435928 Ave neighs/atom = 34.7214 Neighbor list builds = 588 Dangerous builds = 287 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.131 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29667 0 -4.0406269 0 -4.0406269 0.24656898 7506596.5 29919 0 -4.0409525 0 -4.0409525 0.24728302 7506596.5 Loop time of 377.357 on 32 procs for 252 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04062693269 -4.04095250093 -4.0409525013 Force two-norm initial, final = 2203.98 2.93368 Force max component initial, final = 166.18 0.824286 Final line search alpha, max atom move = 0.0665684 0.0548714 Iterations, force evaluations = 252 756 Pair time (%) = 126.775 (33.5955) Neigh time (%) = 61.1104 (16.1943) Comm time (%) = 84.4829 (22.3881) Outpt time (%) = 0 (0) Other time (%) = 104.989 (27.8221) Nlocal: 256899 ave 355422 max 236564 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49246.7 ave 60553 max 37895 min Histogram: 1 4 2 4 3 9 3 2 3 1 Neighs: 4.46e+06 ave 5.16774e+06 max 2.86753e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.92001e+06 ave 1.03177e+07 max 5.80294e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285440304 Ave neighs/atom = 34.7219 Neighbor list builds = 118 Dangerous builds = 58 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29919 0 -4.040423 0 -4.040423 0.25114874 7503015.8 30000 0 -4.0407686 0 -4.0407686 0.25073604 7503015.8 30692 0 -4.0408259 0 -4.0408259 0.25429141 7503015.8 Loop time of 1125.26 on 32 procs for 773 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04042295609 -4.04082585596 -4.04082585612 Force two-norm initial, final = 2311.07 1.85607 Force max component initial, final = 169.297 0.382931 Final line search alpha, max atom move = 0.122588 0.0469428 Iterations, force evaluations = 773 2319 Pair time (%) = 386.143 (34.3159) Neigh time (%) = 229.044 (20.3548) Comm time (%) = 270.246 (24.0163) Outpt time (%) = 0.0107326 (0.000953784) Other time (%) = 239.816 (21.312) Nlocal: 256899 ave 355515 max 236577 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49238.1 ave 60490 max 37905 min Histogram: 2 4 1 3 4 6 5 5 1 1 Neighs: 4.46e+06 ave 5.1388e+06 max 2.87007e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.92e+06 ave 1.02639e+07 max 5.80774e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 Total # of neighbors = 285439884 Ave neighs/atom = 34.7218 Neighbor list builds = 441 Dangerous builds = 207 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30692 0 -4.0402853 0 -4.0402853 0.25825829 7499435 31000 0 -4.040666 0 -4.040666 0.25902728 7499435 32000 0 -4.0406941 0 -4.0406941 0.26236963 7499435 33000 0 -4.0407209 0 -4.0407209 0.26419483 7499435 33046 0 -4.0407212 0 -4.0407212 0.26425023 7499435 Loop time of 3048.44 on 32 procs for 2354 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04028525727 -4.0407212267 -4.04072122705 Force two-norm initial, final = 2326.1 2.15805 Force max component initial, final = 156.97 0.450858 Final line search alpha, max atom move = 0.135553 0.061115 Iterations, force evaluations = 2354 7062 Pair time (%) = 1171.61 (38.4332) Neigh time (%) = 520.354 (17.0695) Comm time (%) = 711.008 (23.3237) Outpt time (%) = 0.0322817 (0.00105896) Other time (%) = 645.433 (21.1726) Nlocal: 256899 ave 355576 max 236516 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49301.1 ave 60219 max 37799 min Histogram: 2 4 1 3 4 6 5 5 1 1 Neighs: 4.45982e+06 ave 5.13493e+06 max 2.86969e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91964e+06 ave 1.02706e+07 max 5.80838e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 Total # of neighbors = 285428454 Ave neighs/atom = 34.7205 Neighbor list builds = 1004 Dangerous builds = 493 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.146 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33046 0 -4.0401916 0 -4.0401916 0.26816935 7495854.3 33666 0 -4.0405534 0 -4.0405534 0.27097915 7495854.3 Loop time of 818.843 on 32 procs for 620 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.04019156318 -4.04055341197 -4.04055341232 Force two-norm initial, final = 2290.56 2.48292 Force max component initial, final = 148.008 0.442436 Final line search alpha, max atom move = 0.0830536 0.0367459 Iterations, force evaluations = 620 1860 Pair time (%) = 307.864 (37.5975) Neigh time (%) = 132.095 (16.1319) Comm time (%) = 184.132 (22.4868) Outpt time (%) = 0 (0) Other time (%) = 194.752 (23.7838) Nlocal: 256899 ave 355678 max 236442 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49422.7 ave 59980 max 37730 min Histogram: 2 4 1 3 3 4 4 8 1 2 Neighs: 4.45983e+06 ave 5.13608e+06 max 2.87306e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91965e+06 ave 1.02729e+07 max 5.81464e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285428834 Ave neighs/atom = 34.7205 Neighbor list builds = 256 Dangerous builds = 126 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33666 0 -4.0400006 0 -4.0400006 0.27505681 7492273.6 34000 0 -4.040393 0 -4.040393 0.2757585 7492273.6 35000 0 -4.0404989 0 -4.0404989 0.27919278 7492273.6 35174 0 -4.0405006 0 -4.0405006 0.27978824 7492273.6 Loop time of 2272.47 on 32 procs for 1508 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0400006142 -4.04050057237 -4.04050057275 Force two-norm initial, final = 2353.71 1.34467 Force max component initial, final = 151.72 0.401885 Final line search alpha, max atom move = 0.652634 0.262284 Iterations, force evaluations = 1508 4524 Pair time (%) = 756.332 (33.2825) Neigh time (%) = 507.843 (22.3477) Comm time (%) = 571.044 (25.1288) Outpt time (%) = 0.0215696 (0.00094917) Other time (%) = 437.224 (19.2401) Nlocal: 256899 ave 355735 max 236287 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49546.7 ave 59292 max 37580 min Histogram: 1 5 1 3 2 4 3 8 3 2 Neighs: 4.45974e+06 ave 5.13563e+06 max 2.87564e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91948e+06 ave 1.02718e+07 max 5.81503e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285423368 Ave neighs/atom = 34.7198 Neighbor list builds = 975 Dangerous builds = 477 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.152 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35174 0 -4.0399522 0 -4.0399522 0.28386661 7488692.9 35686 0 -4.0403326 0 -4.0403326 0.28759415 7488692.9 Loop time of 689.055 on 32 procs for 512 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.0399521532 -4.04033258804 -4.0403325883 Force two-norm initial, final = 2325.35 3.00256 Force max component initial, final = 151.001 1.04754 Final line search alpha, max atom move = 0.0678104 0.0710343 Iterations, force evaluations = 512 1539 Pair time (%) = 257.967 (37.4378) Neigh time (%) = 105.618 (15.3279) Comm time (%) = 154.278 (22.3899) Outpt time (%) = 0 (0) Other time (%) = 171.192 (24.8445) Nlocal: 256899 ave 355825 max 236264 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49776.9 ave 59124 max 37568 min Histogram: 1 4 2 3 1 5 3 8 2 3 Neighs: 4.45977e+06 ave 5.13553e+06 max 2.87942e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91953e+06 ave 1.02699e+07 max 5.82085e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285425058 Ave neighs/atom = 34.72 Neighbor list builds = 203 Dangerous builds = 96 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.155 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35686 0 -4.0397591 0 -4.0397591 0.29184628 7485112.1 36000 0 -4.0401512 0 -4.0401512 0.29425588 7485112.1 36092 0 -4.0401528 0 -4.0401528 0.29520501 7485112.1 Loop time of 574.935 on 32 procs for 406 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03975907025 -4.0401527597 -4.04015275993 Force two-norm initial, final = 2389.21 1.43119 Force max component initial, final = 152.096 0.113975 Final line search alpha, max atom move = 0.23445 0.0267213 Iterations, force evaluations = 406 1218 Pair time (%) = 204.077 (35.4956) Neigh time (%) = 97.4841 (16.9557) Comm time (%) = 130.267 (22.6577) Outpt time (%) = 0.01074 (0.00186804) Other time (%) = 143.096 (24.8891) Nlocal: 256899 ave 355968 max 236251 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49762.9 ave 59330 max 37564 min Histogram: 1 3 2 4 3 3 4 7 3 2 Neighs: 4.45979e+06 ave 5.14315e+06 max 2.88396e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91958e+06 ave 1.02718e+07 max 5.82892e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285426550 Ave neighs/atom = 34.7202 Neighbor list builds = 187 Dangerous builds = 91 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36092 0 -4.0395527 0 -4.0395527 0.2996352 7481531.4 37000 0 -4.0399886 0 -4.0399886 0.30876681 7481531.4 37193 0 -4.0399905 0 -4.0399905 0.3117597 7481531.4 Loop time of 1532.87 on 32 procs for 1101 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03955273594 -4.03999052708 -4.03999052746 Force two-norm initial, final = 2453.89 1.63115 Force max component initial, final = 150.095 0.517181 Final line search alpha, max atom move = 0.449894 0.232676 Iterations, force evaluations = 1101 3303 Pair time (%) = 551.479 (35.977) Neigh time (%) = 290.334 (18.9406) Comm time (%) = 365.377 (23.8362) Outpt time (%) = 0.0111653 (0.000728393) Other time (%) = 325.665 (21.2455) Nlocal: 256899 ave 356004 max 236178 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49821.8 ave 59387 max 37564 min Histogram: 1 3 2 4 3 2 6 6 3 2 Neighs: 4.4597e+06 ave 5.14246e+06 max 2.8824e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91939e+06 ave 1.02703e+07 max 5.82911e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285420492 Ave neighs/atom = 34.7195 Neighbor list builds = 555 Dangerous builds = 275 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.162 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37193 0 -4.0393917 0 -4.0393917 0.31620685 7477950.7 37992 0 -4.0397969 0 -4.0397969 0.32312725 7477950.7 Loop time of 1139.18 on 32 procs for 799 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03939169739 -4.03979685059 -4.03979685089 Force two-norm initial, final = 2443.67 1.21316 Force max component initial, final = 169.922 0.226216 Final line search alpha, max atom move = 0.541622 0.122524 Iterations, force evaluations = 799 2397 Pair time (%) = 401.413 (35.2371) Neigh time (%) = 214.637 (18.8414) Comm time (%) = 276.168 (24.2428) Outpt time (%) = 0 (0) Other time (%) = 246.96 (21.6788) Nlocal: 256899 ave 356203 max 236207 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49809.6 ave 59263 max 37564 min Histogram: 1 3 1 5 3 2 6 6 4 1 Neighs: 4.45969e+06 ave 5.15104e+06 max 2.88667e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91938e+06 ave 1.02724e+07 max 5.83936e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 Total # of neighbors = 285420184 Ave neighs/atom = 34.7194 Neighbor list builds = 411 Dangerous builds = 203 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37992 0 -4.039177 0 -4.039177 0.3277214 7474370 38000 0 -4.0395467 0 -4.0395467 0.32619335 7474370 38440 0 -4.0395933 0 -4.0395933 0.33057556 7474370 Loop time of 609.622 on 32 procs for 448 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03917702877 -4.0395933483 -4.03959334863 Force two-norm initial, final = 2498.25 1.37544 Force max component initial, final = 173.344 0.116548 Final line search alpha, max atom move = 0.255979 0.029834 Iterations, force evaluations = 448 1344 Pair time (%) = 224.827 (36.8796) Neigh time (%) = 94.9005 (15.5671) Comm time (%) = 136.527 (22.3954) Outpt time (%) = 0.0108076 (0.00177283) Other time (%) = 153.357 (25.1561) Nlocal: 256899 ave 356443 max 236218 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49790 ave 59182 max 37564 min Histogram: 1 3 0 5 4 1 7 6 4 1 Neighs: 4.45974e+06 ave 5.15656e+06 max 2.89257e+06 min Histogram: 8 0 0 0 0 0 0 2 6 16 FullNghs: 8.91947e+06 ave 1.02731e+07 max 5.8523e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285423186 Ave neighs/atom = 34.7198 Neighbor list builds = 181 Dangerous builds = 88 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.179 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38440 0 -4.0389434 0 -4.0389434 0.33536862 7470789.3 39000 0 -4.0393868 0 -4.0393868 0.34113271 7470789.3 39012 0 -4.0393869 0 -4.0393869 0.34114258 7470789.3 Loop time of 772.744 on 32 procs for 572 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03894340643 -4.03938685003 -4.03938685036 Force two-norm initial, final = 2576.01 2.29029 Force max component initial, final = 179.46 1.09183 Final line search alpha, max atom move = 0.321677 0.351218 Iterations, force evaluations = 572 1716 Pair time (%) = 287.012 (37.1419) Neigh time (%) = 126.32 (16.3469) Comm time (%) = 173.271 (22.4229) Outpt time (%) = 0.0128454 (0.00166231) Other time (%) = 186.128 (24.0867) Nlocal: 256899 ave 356576 max 236228 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49759.4 ave 59186 max 37564 min Histogram: 1 3 0 5 4 1 7 7 3 1 Neighs: 4.4597e+06 ave 5.15825e+06 max 2.89602e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 FullNghs: 8.91939e+06 ave 1.02766e+07 max 5.85966e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285420486 Ave neighs/atom = 34.7195 Neighbor list builds = 242 Dangerous builds = 119 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.184 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39012 0 -4.0387203 0 -4.0387203 0.34604825 7467208.5 39661 0 -4.0391842 0 -4.0391842 0.35092391 7467208.5 Loop time of 935.808 on 32 procs for 649 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03872029914 -4.03918416287 -4.03918416303 Force two-norm initial, final = 2622.06 2.06722 Force max component initial, final = 183.275 0.530964 Final line search alpha, max atom move = 0.115428 0.061288 Iterations, force evaluations = 649 1947 Pair time (%) = 325.368 (34.7686) Neigh time (%) = 183.143 (19.5705) Comm time (%) = 220.096 (23.5194) Outpt time (%) = 0 (0) Other time (%) = 207.201 (22.1415) Nlocal: 256899 ave 356734 max 236244 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49724.8 ave 59036 max 37564 min Histogram: 1 3 0 6 2 2 6 8 3 1 Neighs: 4.45969e+06 ave 5.1594e+06 max 2.90016e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 FullNghs: 8.91938e+06 ave 1.0279e+07 max 5.8674e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285420142 Ave neighs/atom = 34.7194 Neighbor list builds = 351 Dangerous builds = 171 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39661 0 -4.0384933 0 -4.0384933 0.35599777 7463627.8 39976 0 -4.0389598 0 -4.0389598 0.35780959 7463627.8 Loop time of 461.879 on 32 procs for 315 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03849333921 -4.03895984803 -4.03895984823 Force two-norm initial, final = 2675.78 2.86762 Force max component initial, final = 187.691 0.755294 Final line search alpha, max atom move = 0.0859983 0.064954 Iterations, force evaluations = 315 945 Pair time (%) = 158.134 (34.2371) Neigh time (%) = 80.0014 (17.3209) Comm time (%) = 103.903 (22.4956) Outpt time (%) = 0 (0) Other time (%) = 119.841 (25.9464) Nlocal: 256899 ave 356982 max 236252 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49663.9 ave 58405 max 37564 min Histogram: 1 3 0 6 1 3 5 7 5 1 Neighs: 4.45976e+06 ave 5.15902e+06 max 2.90683e+06 min Histogram: 8 0 0 0 0 0 0 3 5 16 FullNghs: 8.91951e+06 ave 1.02781e+07 max 5.88078e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285424452 Ave neighs/atom = 34.72 Neighbor list builds = 153 Dangerous builds = 74 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39976 0 -4.0382315 0 -4.0382315 0.36313095 7460047.1 40000 0 -4.0386873 0 -4.0386873 0.36153183 7460047.1 41000 0 -4.0387685 0 -4.0387685 0.36607566 7460047.1 41652 0 -4.0388008 0 -4.0388008 0.36759362 7460047.1 Loop time of 1969.79 on 32 procs for 1676 steps with 8220759 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4.03823145112 -4.03880082417 -4.03880082454 Force two-norm initial, final = 2762.14 5.09438 Force max component initial, final = 193.025 1.90959 Final line search alpha, max atom move = 0.0407965 0.0779047 Iterations, force evaluations = 1676 5031 Pair time (%) = 840.671 (42.6781) Neigh time (%) = 240.938 (12.2316) Comm time (%) = 415.04 (21.0702) Outpt time (%) = 0.0233638 (0.0011861) Other time (%) = 473.122 (24.0188) Nlocal: 256899 ave 356940 max 236250 min Histogram: 24 1 0 1 2 0 1 1 1 1 Nghost: 49656.2 ave 57118 max 37564 min Histogram: 1 1 2 5 1 3 2 7 7 3 Neighs: 4.45976e+06 ave 5.15012e+06 max 2.90597e+06 min Histogram: 8 0 0 0 0 0 0 1 7 16 FullNghs: 8.91952e+06 ave 1.02604e+07 max 5.87816e+06 min Histogram: 8 0 0 0 0 0 0 4 4 16 Total # of neighbors = 285424530 Ave neighs/atom = 34.72 Neighbor list builds = 462 Dangerous builds = 227 next a jump in.rough.0.6.blk.min.discrete loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 Memory usage per processor = 166.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41652 0 -4.0380808 0 -4.0380808 0.3728806 7456466.4